************************************************************************ *************** 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 17:21:57 2019 Host name : nazare020.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 1 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-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 17:21:57 2019 Host name : nazare020.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 4 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 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 -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 4 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -7.92649240252 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 17:21:57 2019 Host name : nazare020.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 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 17:21:57 2019 Host name : nazare020.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4665 In total frozen-core per symmetry-class: 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 9 Number of t2 amplitudes : 66 Total number of amplitudes in ccsd : 75 Iter. 1: Coupled cluster MP2 energy : -8.0030944322764377 Iter. 1: Coupled cluster CC2 energy : -8.0030917042996812 Iter. 2: Coupled cluster CC2 energy : -8.0032664023560915 Iter. 3: Coupled cluster CC2 energy : -8.0032913799526195 Iter. 4: Coupled cluster CC2 energy : -8.0032867557370526 Iter. 5: Coupled cluster CC2 energy : -8.0032871233768503 Iter. 6: Coupled cluster CC2 energy : -8.0032871600219941 Iter. 7: Coupled cluster CC2 energy : -8.0032871636237672 CC2 energy converged to within 0.10D-07 is -8.003287163624 Final 2-norm of the CC vector function: 6.43651803D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9805450826 Total MP2 energy: -8.0030944323 Total CC2 energy: -8.0032871636 +--------------------------------------------+ ! 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: 75 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1272929246 3.4638166786 2 0.2423130885 6.5936745496 3 0.2731810975 7.4336358033 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.875994239020622 @@ 1 2 -7.760974075150219 @@ 1 3 -7.730106066110698 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4979 % Double Excitation Contribution : 4.5021 % ||T1||/||T2|| : 4.6056 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.944996 | | 1 1 | 3 1 | 3 | | 0.207643 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.112103 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.135358 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.078393 | | 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | -0.062910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.195446 Printed all double excitations greater than 0.042436 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2034 % Double Excitation Contribution : 2.7966 % ||T1||/||T2|| : 5.8956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.963469 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.056269 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.119161 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.048151 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.047737 | | 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | -0.052615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.197184 Printed all double excitations greater than 0.033446 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1872 % Double Excitation Contribution : 4.8128 % ||T1||/||T2|| : 4.4472 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.227253 | | 1 1 | 3 1 | 3 | | 0.934570 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.125182 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.127952 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.082487 | | 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | -0.067551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.195128 Printed all double excitations greater than 0.043876 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 141 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1048960281 2.8543661239 2 0.2049552235 5.5771153316 3 0.2727625679 7.4222470323 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.898391135480299 @@ 1 2 -7.798331940157103 @@ 1 3 -7.730524595756636 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4863 % Double Excitation Contribution (+/-): 0.0000 % / 0.5137 % ||T1||/||T2|| : 13.9165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.896448 | | 1 1 | 2 1 | 2 | | -0.348502 | | 1 1 | 4 1 | 4 | | 0.209753 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043371 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037445 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.032340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.199486 Printed all double excitations greater than 0.014334 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3432 % Double Excitation Contribution (+/-): 0.0000 % / 0.6568 % ||T1||/||T2|| : 12.2987 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.334791 | | 1 1 | 2 1 | 2 | | 0.864195 | | 1 1 | 3 1 | 3 | | 0.293080 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062499 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.023256 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.017906 | | 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | -0.032061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.199342 Printed all double excitations greater than 0.016208 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9711 % Double Excitation Contribution (+/-): 0.0000 % / 1.0289 % ||T1||/||T2|| : 9.8077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.259149 | | 1 1 | 3 1 | 3 | | 0.904598 | | 1 1 | 4 1 | 4 | | 0.278346 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040367 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.041021 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.058161 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.041392 | | 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | -0.032603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198968 Printed all double excitations greater than 0.020287 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1644453022 4.4747842999 2 0.2696125278 7.3365300811 3 0.4366166402 11.8809431492 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.838841861415227 @@ 2 2 -7.733674635849787 @@ 2 3 -7.566670523414373 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8029 % Double Excitation Contribution : 5.1971 % ||T1||/||T2|| : 4.2710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.916456 | | 2 1 | 2 1 | 2 | | -0.323625 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.113095 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.132298 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.089194 | | 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.067149 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.051402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.194734 Printed all double excitations greater than 0.045594 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3334 % Double Excitation Contribution : 4.6666 % ||T1||/||T2|| : 4.5198 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.329239 | | 2 1 | 2 1 | 2 | | 0.917156 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.063202 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.101476 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.110147 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.102088 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.066461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.195278 Printed all double excitations greater than 0.043205 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0947 % Double Excitation Contribution : 3.9053 % ||T1||/||T2|| : 4.9605 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.977350 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.063417 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.050822 | | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.073810 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.090983 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.092249 | | 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.075973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.196056 Printed all double excitations greater than 0.039524 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 45 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1506854239 4.1003589643 2 0.2632102664 7.1623156871 3 0.3940526075 10.7227169004 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.852601739734890 @@ 2 2 -7.740076897218961 @@ 2 3 -7.609234556170050 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3143 % Double Excitation Contribution (+/-): 0.0000 % / 0.6857 % ||T1||/||T2|| : 12.0351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.894403 | | 2 1 | 2 1 | 2 | | -0.402317 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.036871 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.050725 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.032097 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.031378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.199313 Printed all double excitations greater than 0.016561 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0728 % Double Excitation Contribution (+/-): 0.0000 % / 0.9272 % ||T1||/||T2|| : 10.3369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.422373 | | 2 1 | 2 1 | 2 | | 0.885282 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027313 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037088 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.019492 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.039867 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.049711 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.034209 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.029994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.199071 Printed all double excitations greater than 0.019258 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2883 % Double Excitation Contribution (+/-): 0.0000 % / 0.7117 % ||T1||/||T2|| : 11.8116 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.218645 | | 2 1 | 3 1 | 3 | | -0.967652 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.022053 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.018958 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.039977 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.043575 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.031929 | | 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.025547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199287 Printed all double excitations greater than 0.016872 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1644453022 4.4747842999 2 0.2696125278 7.3365300811 3 0.4366166402 11.8809431492 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.838841861415226 @@ 3 2 -7.733674635849786 @@ 3 3 -7.566670523414373 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8029 % Double Excitation Contribution : 5.1971 % ||T1||/||T2|| : 4.2710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.916456 | | 3 1 | 2 1 | 2 | | -0.323625 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.113095 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.132298 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.089194 | | 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.067149 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.051402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.194734 Printed all double excitations greater than 0.045594 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3334 % Double Excitation Contribution : 4.6666 % ||T1||/||T2|| : 4.5198 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.329239 | | 3 1 | 2 1 | 2 | | 0.917156 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.063202 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.101476 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.110147 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.102088 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.066461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.195278 Printed all double excitations greater than 0.043205 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0947 % Double Excitation Contribution : 3.9053 % ||T1||/||T2|| : 4.9605 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.977350 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.063417 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.050822 | | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.073810 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.090983 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.092249 | | 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.075973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.196056 Printed all double excitations greater than 0.039524 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 45 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1506854239 4.1003589643 2 0.2632102664 7.1623156871 3 0.3940526075 10.7227169004 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.852601739734891 @@ 3 2 -7.740076897218961 @@ 3 3 -7.609234556170050 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3143 % Double Excitation Contribution (+/-): 0.0000 % / 0.6857 % ||T1||/||T2|| : 12.0351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.894403 | | 3 1 | 2 1 | 2 | | -0.402317 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.036871 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.050725 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.032097 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.031378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.199313 Printed all double excitations greater than 0.016561 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0728 % Double Excitation Contribution (+/-): 0.0000 % / 0.9272 % ||T1||/||T2|| : 10.3369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.422373 | | 3 1 | 2 1 | 2 | | 0.885282 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027313 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037088 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.019492 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.039867 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.049711 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.034209 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.029994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.199071 Printed all double excitations greater than 0.019258 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2883 % Double Excitation Contribution (+/-): 0.0000 % / 0.7117 % ||T1||/||T2|| : 11.8116 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.218645 | | 3 1 | 3 1 | 3 | | -0.967652 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.022053 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.018958 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.039977 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.043575 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.031929 | | 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.025547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199287 Printed all double excitations greater than 0.016872 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 26 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4239723350 11.5368741024 2 0.6604027837 17.9704738817 3 0.7924749907 21.5643414487 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.579314828611920 @@ 4 2 -7.342884379882091 @@ 4 3 -7.210812172922925 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5309 % Double Excitation Contribution : 5.4691 % ||T1||/||T2|| : 4.1575 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.972270 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.062439 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.050389 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.104931 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.115070 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.108853 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | -0.067920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.972270 Printed all double excitations greater than 0.046772 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3271 % Double Excitation Contribution : 99.6729 % ||T1||/||T2|| : 0.0573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.057194 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.998096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9997 Printed all single excitations greater than 0.057194 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 1 1 | 2 1 | 2 | -0.707092 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.707122 | +=============================================================================+ 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: 51 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4243676931 11.5476323421 2 0.6595359123 17.9468851109 3 0.7924759040 21.5643663021 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.578919470564397 @@ 4 2 -7.343751251286493 @@ 4 3 -7.210811259578951 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2391 % Double Excitation Contribution (+/-): 0.0000 % / 0.7609 % ||T1||/||T2|| : 11.4200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.996188 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.042698 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.051834 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.042011 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | 0.034230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.199238 Printed all double excitations greater than 0.017446 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 1 1 | 1 1 | (-) 1 | 1.000000 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5644 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 1 | 1 | | 0.003036 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.999995 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.003036 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 : 9 Number of t2 amplitudes : 66 Total number of amplitudes in ccsd : 75 Iter. 1: Coupled cluster RSTAR energy : -8.0032871636237672 Iter. 1: Coupled cluster CCSD energy : -8.0089153590793210 Iter. 2: Coupled cluster CCSD energy : -8.0113747009007987 Iter. 3: Coupled cluster CCSD energy : -8.0115965167874190 Iter. 4: Coupled cluster CCSD energy : -8.0117191323008790 Iter. 5: Coupled cluster CCSD energy : -8.0117066888099515 Iter. 6: Coupled cluster CCSD energy : -8.0117089733256872 Iter. 7: Coupled cluster CCSD energy : -8.0117128535486568 Iter. 8: Coupled cluster CCSD energy : -8.0117136171982413 Iter. 9: Coupled cluster CCSD energy : -8.0117135177479089 Iter. 10: Coupled cluster CCSD energy : -8.0117134837008663 Iter. 11: Coupled cluster CCSD energy : -8.0117134876552996 CCSD energy converged to within 0.10D-07 is -8.011713487655 Final 2-norm of the CC vector function: 5.76529588D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9805450826 Total RSTAR energy: -8.0032871636 Total CCSD energy: -8.0117134877 +--------------------------------------------+ ! 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: 75 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 0.1173019679 3.1919489164 2 0.2325279476 6.3274073219 3 0.2655392497 7.2256905461 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.894411519781750 @@ 1 2 -7.779185540048339 @@ 1 3 -7.746174237968389 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4026 % Double Excitation Contribution : 10.5974 % ||T1||/||T2|| : 2.9045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.910512 | | 1 1 | 3 1 | 3 | | 0.206553 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.138928 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.200573 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.151496 | | 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | -0.124874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.189106 Printed all double excitations greater than 0.065107 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1591 % Double Excitation Contribution : 7.8409 % ||T1||/||T2|| : 3.4284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.931142 | | 1 1 | 3 1 | 3 | | 0.197574 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.104113 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.180129 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.061932 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.108318 | | 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | -0.114240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.191999 Printed all double excitations greater than 0.056003 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1187 % Double Excitation Contribution : 9.8813 % ||T1||/||T2|| : 3.0200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.236133 | | 1 1 | 3 1 | 3 | | 0.902327 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.146075 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.176312 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.146520 | | 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | -0.130246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.189862 Printed all double excitations greater than 0.062869 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 141 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 0.1020609454 2.7772195993 2 0.2022694863 5.5040327064 3 0.2649235088 7.2089353844 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.909652542210477 @@ 1 2 -7.809444001328220 @@ 1 3 -7.746789978848628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6505 % Double Excitation Contribution (+/-): 0.0000 % / 1.3495 % ||T1||/||T2|| : 8.5500 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.906237 | | 1 1 | 2 1 | 2 | | -0.317873 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.064387 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.061635 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.060326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.198646 Printed all double excitations greater than 0.023233 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3789 % Double Excitation Contribution (+/-): 0.0000 % / 1.6211 % ||T1||/||T2|| : 7.7902 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.268489 | | 1 1 | 2 1 | 2 | | 0.882280 | | 1 1 | 3 1 | 3 | | 0.290843 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.089733 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034859 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.026777 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.039565 | | 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | -0.052356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198372 Printed all double excitations greater than 0.025464 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3938 % Double Excitation Contribution (+/-): 0.0000 % / 2.6062 % ||T1||/||T2|| : 6.1130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.256723 | | 1 1 | 2 1 | 2 | | -0.197661 | | 1 1 | 3 1 | 3 | | 0.922780 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044524 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.065021 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.091265 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.074817 | | 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | -0.065879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.197377 Printed all double excitations greater than 0.032288 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 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 0.1543287177 4.1994980333 2 0.2598275254 7.0702666228 3 0.4245817497 11.5534571191 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.857384769906375 @@ 2 2 -7.751885962225645 @@ 2 3 -7.587131737972816 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8945 % Double Excitation Contribution : 11.1055 % ||T1||/||T2|| : 2.8292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.878448 | | 2 1 | 2 1 | 2 | | -0.336024 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.140193 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.180530 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.145395 | | 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.129098 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.069038 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.078129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.188568 Printed all double excitations greater than 0.066650 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5091 % Double Excitation Contribution : 10.4909 % ||T1||/||T2|| : 2.9210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.351902 | | 2 1 | 2 1 | 2 | | 0.875671 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.077000 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.140378 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.166016 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.163231 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.126970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.189218 Printed all double excitations greater than 0.064779 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4203 % Double Excitation Contribution : 10.5797 % ||T1||/||T2|| : 2.9072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.939973 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.133729 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.173222 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.178622 | | 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.143780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.189125 Printed all double excitations greater than 0.065053 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 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 0.1435218403 3.9054279382 2 0.2549914179 6.9386694436 3 0.3868340563 10.5262901302 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.868191647382115 @@ 2 2 -7.756722069722518 @@ 2 3 -7.624879431400632 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8105 % Double Excitation Contribution (+/-): 0.0000 % / 2.1895 % ||T1||/||T2|| : 6.6838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.887246 | | 2 1 | 2 1 | 2 | | -0.404161 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.061602 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.081438 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.063760 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060388 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031381 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.032465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197798 Printed all double excitations greater than 0.029594 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5063 % Double Excitation Contribution (+/-): 0.0000 % / 2.4937 % ||T1||/||T2|| : 6.2531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.423194 | | 2 1 | 2 1 | 2 | | 0.878692 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032129 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045467 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033027 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.064512 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.082574 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.068236 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.059612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.197491 Printed all double excitations greater than 0.031583 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7959 % Double Excitation Contribution (+/-): 0.0000 % / 2.2041 % ||T1||/||T2|| : 6.6611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | -0.967323 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031197 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.070279 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.078891 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.062561 | | 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.051185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.197784 Printed all double excitations greater than 0.029692 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 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 0.1543287177 4.1994980333 2 0.2598275254 7.0702666228 3 0.4245817497 11.5534571191 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.857384769906375 @@ 3 2 -7.751885962225645 @@ 3 3 -7.587131737972816 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8945 % Double Excitation Contribution : 11.1055 % ||T1||/||T2|| : 2.8292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.878448 | | 3 1 | 2 1 | 2 | | -0.336024 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.140193 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.180530 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.145395 | | 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.129098 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.069038 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.078129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.188568 Printed all double excitations greater than 0.066650 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5091 % Double Excitation Contribution : 10.4909 % ||T1||/||T2|| : 2.9210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.351902 | | 3 1 | 2 1 | 2 | | 0.875671 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.077000 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.140378 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.166016 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.163231 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.126970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.189218 Printed all double excitations greater than 0.064779 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4203 % Double Excitation Contribution : 10.5797 % ||T1||/||T2|| : 2.9072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.939973 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.133729 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.173222 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.178622 | | 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.143780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.189125 Printed all double excitations greater than 0.065053 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 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 0.1435218403 3.9054279382 2 0.2549914179 6.9386694436 3 0.3868340563 10.5262901302 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.868191647382114 @@ 3 2 -7.756722069722517 @@ 3 3 -7.624879431400630 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8105 % Double Excitation Contribution (+/-): 0.0000 % / 2.1895 % ||T1||/||T2|| : 6.6838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.887246 | | 3 1 | 2 1 | 2 | | -0.404161 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.061602 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.081438 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.063760 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060388 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031381 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.032465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197798 Printed all double excitations greater than 0.029594 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5063 % Double Excitation Contribution (+/-): 0.0000 % / 2.4937 % ||T1||/||T2|| : 6.2531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.423194 | | 3 1 | 2 1 | 2 | | 0.878692 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032129 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045467 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033027 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.064512 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.082574 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.068236 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.059612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.197491 Printed all double excitations greater than 0.031583 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7959 % Double Excitation Contribution (+/-): 0.0000 % / 2.2041 % ||T1||/||T2|| : 6.6611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | -0.967323 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031197 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.070279 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.078891 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.062561 | | 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.051185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.197784 Printed all double excitations greater than 0.029692 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 26 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 0.4121972677 11.2164582218 2 0.5671034048 15.4316686356 3 0.6593436272 17.9416527651 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.599516219951488 @@ 4 2 -7.444610082823887 @@ 4 3 -7.352369860494253 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4387 % Double Excitation Contribution : 11.5613 % ||T1||/||T2|| : 2.7658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.940419 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.140810 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.177285 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.158739 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | -0.132482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.188084 Printed all double excitations greater than 0.068004 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3410 % Double Excitation Contribution : 99.6590 % ||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 1 | 1 | | -0.058395 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.657631 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.399070 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.266883 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.399070 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.266883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.058395 Printed all double excitations greater than 0.199659 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9417 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 1 1 | 2 1 | 2 | -0.633293 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.295277 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.633295 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.295274 | +=============================================================================+ 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: 51 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 0.4126101103 11.2276922394 2 0.5553194964 15.1110121765 3 0.6642215797 18.0743886046 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.599103377388853 @@ 4 2 -7.456393991228811 @@ 4 3 -7.347491907998557 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3511 % Double Excitation Contribution (+/-): 0.0000 % / 2.6489 % ||T1||/||T2|| : 6.0623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.986667 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.074814 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.093577 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.082816 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | 0.069416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.986667 Printed all double excitations greater than 0.032551 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.664418 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.404711 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.283766 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.404708 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.283772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 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 : 18.0744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1131 % Double Excitation Contribution (+/-): 0.0000 % / 99.8869 % ||T1||/||T2|| : 0.0337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.033634 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.631384 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.292768 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.631390 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.292766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.006727 Printed all double excitations greater than 0.199887 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 9 Number of t2 amplitudes : 66 Total number of amplitudes in ccsd : 75 Iter. 1: Coupled cluster RSTAR energy : -8.0117134876552996 Iter. 1: Coupled cluster CC3 energy : -8.0117134959423968 CC3 energy converged to within 0.10D-07 is -8.011713495942 Final 2-norm of the CC vector function: 1.92730460D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9805450826 Total RSTAR energy: -8.0117134877 Total CC3 energy: -8.0117134959 +--------------------------------------------+ ! 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: 75 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= 0.265539 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1173019869 3.1919494336 2 0.2325279509 6.3274074104 3 0.2655392591 7.2256908020 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.894411509061663 @@ 1 2 -7.779185545081623 @@ 1 3 -7.746174236849707 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4026 % Double Excitation Contribution : 10.5974 % ||T1||/||T2|| : 2.9045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.910512 | | 1 1 | 3 1 | 3 | | 0.206553 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.138928 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.200573 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.151496 | | 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | -0.124874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.189106 Printed all double excitations greater than 0.065107 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1591 % Double Excitation Contribution : 7.8409 % ||T1||/||T2|| : 3.4284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.931142 | | 1 1 | 3 1 | 3 | | 0.197574 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.104113 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.180129 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.061932 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.108318 | | 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | -0.114240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.191999 Printed all double excitations greater than 0.056003 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1187 % Double Excitation Contribution : 9.8813 % ||T1||/||T2|| : 3.0200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.236133 | | 1 1 | 3 1 | 3 | | 0.902327 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.146075 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.176312 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.146520 | | 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | -0.130246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.189862 Printed all double excitations greater than 0.062869 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= 0.265539 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117302 3.191949 2 0.232528 6.327407 3 0.265539 7.225691 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 -7.746174236849707 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4026 % Double Excitation Contribution : 10.5974 % ||T1||/||T2|| : 2.9045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.910512 | | 1 1 | 3 1 | 3 | | 0.206553 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.138928 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.200573 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.151496 | | 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | -0.124874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.189106 Printed all double excitations greater than 0.065107 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1591 % Double Excitation Contribution : 7.8409 % ||T1||/||T2|| : 3.4284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.931142 | | 1 1 | 3 1 | 3 | | 0.197574 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.104113 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.180129 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.061932 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.108318 | | 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | -0.114240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.191999 Printed all double excitations greater than 0.056003 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1187 % Double Excitation Contribution : 9.8813 % ||T1||/||T2|| : 3.0200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.236133 | | 1 1 | 3 1 | 3 | | 0.902327 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.146075 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.176312 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.146520 | | 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | -0.130246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.189862 Printed all double excitations greater than 0.062869 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= 0.232528 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117302 3.191949 2 0.232528 6.327407 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 -7.779185545081623 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4026 % Double Excitation Contribution : 10.5974 % ||T1||/||T2|| : 2.9045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.910512 | | 1 1 | 3 1 | 3 | | 0.206553 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.138928 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.200573 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.151496 | | 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | -0.124874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.189106 Printed all double excitations greater than 0.065107 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1591 % Double Excitation Contribution : 7.8409 % ||T1||/||T2|| : 3.4284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.931142 | | 1 1 | 3 1 | 3 | | 0.197574 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.104113 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.180129 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.061932 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.108318 | | 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | -0.114240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.191999 Printed all double excitations greater than 0.056003 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.117302 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117302 3.191949 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.894411509061663 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4026 % Double Excitation Contribution : 10.5974 % ||T1||/||T2|| : 2.9045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.910512 | | 1 1 | 3 1 | 3 | | 0.206553 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.138928 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.200573 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.151496 | | 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | -0.124874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.189106 Printed all double excitations greater than 0.065107 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 141 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= 0.264924 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1020609504 2.7772197351 2 0.2022695037 5.5040331781 3 0.2649235216 7.2089357335 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.909652545507329 @@ 1 2 -7.809443992280467 @@ 1 3 -7.746789974307294 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6505 % Double Excitation Contribution (+/-): 0.0000 % / 1.3495 % ||T1||/||T2|| : 8.5500 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.906237 | | 1 1 | 2 1 | 2 | | -0.317873 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.064387 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.061635 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.060326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.198646 Printed all double excitations greater than 0.023233 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3789 % Double Excitation Contribution (+/-): 0.0000 % / 1.6211 % ||T1||/||T2|| : 7.7902 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.268489 | | 1 1 | 2 1 | 2 | | 0.882280 | | 1 1 | 3 1 | 3 | | 0.290843 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.089733 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034859 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.026777 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.039565 | | 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | -0.052356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198372 Printed all double excitations greater than 0.025464 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3938 % Double Excitation Contribution (+/-): 0.0000 % / 2.6062 % ||T1||/||T2|| : 6.1130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.256723 | | 1 1 | 2 1 | 2 | | -0.197661 | | 1 1 | 3 1 | 3 | | 0.922780 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044524 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.065021 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.091265 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.074817 | | 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | -0.065879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.197377 Printed all double excitations greater than 0.032288 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= 0.264924 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.102061 2.777220 2 0.202270 5.504033 3 0.264924 7.208936 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 -7.746789974307294 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6505 % Double Excitation Contribution (+/-): 0.0000 % / 1.3495 % ||T1||/||T2|| : 8.5500 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.906237 | | 1 1 | 2 1 | 2 | | -0.317873 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.064387 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.061635 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.060326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.198646 Printed all double excitations greater than 0.023233 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3789 % Double Excitation Contribution (+/-): 0.0000 % / 1.6211 % ||T1||/||T2|| : 7.7902 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.268489 | | 1 1 | 2 1 | 2 | | 0.882280 | | 1 1 | 3 1 | 3 | | 0.290843 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.089733 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034859 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.026777 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.039565 | | 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | -0.052356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198372 Printed all double excitations greater than 0.025464 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3938 % Double Excitation Contribution (+/-): 0.0000 % / 2.6062 % ||T1||/||T2|| : 6.1130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.256723 | | 1 1 | 2 1 | 2 | | -0.197661 | | 1 1 | 3 1 | 3 | | 0.922780 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044524 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.065021 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.091265 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.074817 | | 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | -0.065879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.197377 Printed all double excitations greater than 0.032288 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= 0.202270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.102061 2.777220 2 0.202270 5.504033 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 -7.809443992280467 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6505 % Double Excitation Contribution (+/-): 0.0000 % / 1.3495 % ||T1||/||T2|| : 8.5500 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.906237 | | 1 1 | 2 1 | 2 | | -0.317873 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.064387 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.061635 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.060326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.198646 Printed all double excitations greater than 0.023233 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3789 % Double Excitation Contribution (+/-): 0.0000 % / 1.6211 % ||T1||/||T2|| : 7.7902 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.268489 | | 1 1 | 2 1 | 2 | | 0.882280 | | 1 1 | 3 1 | 3 | | 0.290843 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.089733 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034859 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.026777 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.039565 | | 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | -0.052356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198372 Printed all double excitations greater than 0.025464 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.102061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.102061 2.777220 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 -7.909652545507329 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6505 % Double Excitation Contribution (+/-): 0.0000 % / 1.3495 % ||T1||/||T2|| : 8.5500 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.906237 | | 1 1 | 2 1 | 2 | | -0.317873 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.064387 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.061635 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.060326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.198646 Printed all double excitations greater than 0.023233 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 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= 0.424582 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1543287279 4.1994983103 2 0.2598275358 7.0702669036 3 0.4245817603 11.5534574072 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.857384768015462 @@ 2 2 -7.751885960192289 @@ 2 3 -7.587131735673606 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8945 % Double Excitation Contribution : 11.1055 % ||T1||/||T2|| : 2.8292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.878448 | | 2 1 | 2 1 | 2 | | -0.336024 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.140193 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.180530 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.145395 | | 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.129098 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.069038 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.078129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.188568 Printed all double excitations greater than 0.066650 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5091 % Double Excitation Contribution : 10.4909 % ||T1||/||T2|| : 2.9210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.351902 | | 2 1 | 2 1 | 2 | | 0.875671 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.077000 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.140378 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.166016 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.163231 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.126970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.189218 Printed all double excitations greater than 0.064779 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4203 % Double Excitation Contribution : 10.5797 % ||T1||/||T2|| : 2.9072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.939973 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.133729 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.173222 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.178622 | | 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.143780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.189125 Printed all double excitations greater than 0.065053 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= 0.424582 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154329 4.199498 2 0.259828 7.070267 3 0.424582 11.553457 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 -7.587131735673606 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8945 % Double Excitation Contribution : 11.1055 % ||T1||/||T2|| : 2.8292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.878448 | | 2 1 | 2 1 | 2 | | -0.336024 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.140193 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.180530 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.145395 | | 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.129098 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.069038 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.078129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.188568 Printed all double excitations greater than 0.066650 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5091 % Double Excitation Contribution : 10.4909 % ||T1||/||T2|| : 2.9210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.351902 | | 2 1 | 2 1 | 2 | | 0.875671 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.077000 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.140378 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.166016 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.163231 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.126970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.189218 Printed all double excitations greater than 0.064779 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4203 % Double Excitation Contribution : 10.5797 % ||T1||/||T2|| : 2.9072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.939973 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.133729 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.173222 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.178622 | | 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.143780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.189125 Printed all double excitations greater than 0.065053 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= 0.259828 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154329 4.199498 2 0.259828 7.070267 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.751885960192289 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8945 % Double Excitation Contribution : 11.1055 % ||T1||/||T2|| : 2.8292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.878448 | | 2 1 | 2 1 | 2 | | -0.336024 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.140193 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.180530 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.145395 | | 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.129098 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.069038 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.078129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.188568 Printed all double excitations greater than 0.066650 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5091 % Double Excitation Contribution : 10.4909 % ||T1||/||T2|| : 2.9210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.351902 | | 2 1 | 2 1 | 2 | | 0.875671 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.077000 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.140378 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.166016 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.163231 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.126970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.189218 Printed all double excitations greater than 0.064779 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.154329 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154329 4.199498 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.857384768015462 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8945 % Double Excitation Contribution : 11.1055 % ||T1||/||T2|| : 2.8292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.878448 | | 2 1 | 2 1 | 2 | | -0.336024 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.140193 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.180530 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.145395 | | 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.129098 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.069038 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.078129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.188568 Printed all double excitations greater than 0.066650 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 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= 0.386834 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1435218523 3.9054282646 2 0.2549914301 6.9386697754 3 0.3868340697 10.5262904951 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.868191643673415 @@ 2 2 -7.756722065816835 @@ 2 3 -7.624879426281319 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8105 % Double Excitation Contribution (+/-): 0.0000 % / 2.1895 % ||T1||/||T2|| : 6.6838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.887246 | | 2 1 | 2 1 | 2 | | -0.404161 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.061602 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.081438 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.063760 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060388 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031381 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.032465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197798 Printed all double excitations greater than 0.029594 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5063 % Double Excitation Contribution (+/-): 0.0000 % / 2.4937 % ||T1||/||T2|| : 6.2531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.423194 | | 2 1 | 2 1 | 2 | | 0.878692 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032129 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045467 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033027 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.064512 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.082574 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.068236 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.059612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.197491 Printed all double excitations greater than 0.031583 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7959 % Double Excitation Contribution (+/-): 0.0000 % / 2.2041 % ||T1||/||T2|| : 6.6611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | -0.967323 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031197 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.070279 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.078891 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.062561 | | 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.051185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.197784 Printed all double excitations greater than 0.029692 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= 0.386834 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143522 3.905428 2 0.254991 6.938670 3 0.386834 10.526290 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 -7.624879426281320 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8105 % Double Excitation Contribution (+/-): 0.0000 % / 2.1895 % ||T1||/||T2|| : 6.6838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.887246 | | 2 1 | 2 1 | 2 | | -0.404161 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.061602 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.081438 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.063760 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060388 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031381 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.032465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197798 Printed all double excitations greater than 0.029594 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5063 % Double Excitation Contribution (+/-): 0.0000 % / 2.4937 % ||T1||/||T2|| : 6.2531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.423194 | | 2 1 | 2 1 | 2 | | 0.878692 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032129 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045467 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033027 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.064512 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.082574 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.068236 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.059612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.197491 Printed all double excitations greater than 0.031583 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7959 % Double Excitation Contribution (+/-): 0.0000 % / 2.2041 % ||T1||/||T2|| : 6.6611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | -0.967323 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031197 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.070279 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.078891 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.062561 | | 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.051185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.197784 Printed all double excitations greater than 0.029692 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= 0.254991 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143522 3.905428 2 0.254991 6.938670 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 -7.756722065816835 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8105 % Double Excitation Contribution (+/-): 0.0000 % / 2.1895 % ||T1||/||T2|| : 6.6838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.887246 | | 2 1 | 2 1 | 2 | | -0.404161 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.061602 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.081438 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.063760 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060388 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031381 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.032465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197798 Printed all double excitations greater than 0.029594 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5063 % Double Excitation Contribution (+/-): 0.0000 % / 2.4937 % ||T1||/||T2|| : 6.2531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.423194 | | 2 1 | 2 1 | 2 | | 0.878692 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032129 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045467 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033027 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.064512 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.082574 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.068236 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.059612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.197491 Printed all double excitations greater than 0.031583 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.143522 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143522 3.905428 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.868191643673415 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8105 % Double Excitation Contribution (+/-): 0.0000 % / 2.1895 % ||T1||/||T2|| : 6.6838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.887246 | | 2 1 | 2 1 | 2 | | -0.404161 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.061602 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.081438 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.063760 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060388 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031381 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.032465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197798 Printed all double excitations greater than 0.029594 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 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= 0.424582 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1543287279 4.1994983103 2 0.2598275358 7.0702669036 3 0.4245817603 11.5534574072 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.857384768015462 @@ 3 2 -7.751885960192289 @@ 3 3 -7.587131735673606 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8945 % Double Excitation Contribution : 11.1055 % ||T1||/||T2|| : 2.8292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.878448 | | 3 1 | 2 1 | 2 | | -0.336024 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.140193 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.180530 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.145395 | | 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.129098 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.069038 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.078129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.188568 Printed all double excitations greater than 0.066650 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5091 % Double Excitation Contribution : 10.4909 % ||T1||/||T2|| : 2.9210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.351902 | | 3 1 | 2 1 | 2 | | 0.875671 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.077000 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.140378 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.166016 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.163231 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.126970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.189218 Printed all double excitations greater than 0.064779 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4203 % Double Excitation Contribution : 10.5797 % ||T1||/||T2|| : 2.9072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.939973 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.133729 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.173222 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.178622 | | 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.143780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.189125 Printed all double excitations greater than 0.065053 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= 0.424582 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154329 4.199498 2 0.259828 7.070267 3 0.424582 11.553457 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 -7.587131735673606 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8945 % Double Excitation Contribution : 11.1055 % ||T1||/||T2|| : 2.8292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.878448 | | 3 1 | 2 1 | 2 | | -0.336024 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.140193 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.180530 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.145395 | | 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.129098 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.069038 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.078129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.188568 Printed all double excitations greater than 0.066650 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5091 % Double Excitation Contribution : 10.4909 % ||T1||/||T2|| : 2.9210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.351902 | | 3 1 | 2 1 | 2 | | 0.875671 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.077000 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.140378 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.166016 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.163231 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.126970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.189218 Printed all double excitations greater than 0.064779 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4203 % Double Excitation Contribution : 10.5797 % ||T1||/||T2|| : 2.9072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.939973 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.133729 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.173222 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.178622 | | 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.143780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.189125 Printed all double excitations greater than 0.065053 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= 0.259828 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154329 4.199498 2 0.259828 7.070267 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.751885960192289 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8945 % Double Excitation Contribution : 11.1055 % ||T1||/||T2|| : 2.8292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.878448 | | 3 1 | 2 1 | 2 | | -0.336024 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.140193 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.180530 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.145395 | | 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.129098 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.069038 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.078129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.188568 Printed all double excitations greater than 0.066650 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5091 % Double Excitation Contribution : 10.4909 % ||T1||/||T2|| : 2.9210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.351902 | | 3 1 | 2 1 | 2 | | 0.875671 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.077000 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.140378 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.166016 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.163231 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.126970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.189218 Printed all double excitations greater than 0.064779 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.154329 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154329 4.199498 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.857384768015462 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8945 % Double Excitation Contribution : 11.1055 % ||T1||/||T2|| : 2.8292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.878448 | | 3 1 | 2 1 | 2 | | -0.336024 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.140193 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.180530 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.145395 | | 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.129098 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.069038 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.078129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.188568 Printed all double excitations greater than 0.066650 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 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= 0.386834 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1435218523 3.9054282646 2 0.2549914301 6.9386697754 3 0.3868340697 10.5262904951 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.868191643673415 @@ 3 2 -7.756722065816835 @@ 3 3 -7.624879426281319 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8105 % Double Excitation Contribution (+/-): 0.0000 % / 2.1895 % ||T1||/||T2|| : 6.6838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.887246 | | 3 1 | 2 1 | 2 | | -0.404161 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.061602 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.081438 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.063760 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060388 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031381 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.032465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197798 Printed all double excitations greater than 0.029594 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5063 % Double Excitation Contribution (+/-): 0.0000 % / 2.4937 % ||T1||/||T2|| : 6.2531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.423194 | | 3 1 | 2 1 | 2 | | 0.878692 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032129 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045467 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033027 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.064512 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.082574 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.068236 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.059612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.197491 Printed all double excitations greater than 0.031583 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7959 % Double Excitation Contribution (+/-): 0.0000 % / 2.2041 % ||T1||/||T2|| : 6.6611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | -0.967323 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031197 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.070279 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.078891 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.062561 | | 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.051185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.197784 Printed all double excitations greater than 0.029692 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= 0.386834 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143522 3.905428 2 0.254991 6.938670 3 0.386834 10.526290 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 -7.624879426281319 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8105 % Double Excitation Contribution (+/-): 0.0000 % / 2.1895 % ||T1||/||T2|| : 6.6838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.887246 | | 3 1 | 2 1 | 2 | | -0.404161 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.061602 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.081438 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.063760 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060388 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031381 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.032465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197798 Printed all double excitations greater than 0.029594 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5063 % Double Excitation Contribution (+/-): 0.0000 % / 2.4937 % ||T1||/||T2|| : 6.2531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.423194 | | 3 1 | 2 1 | 2 | | 0.878692 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032129 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045467 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033027 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.064512 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.082574 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.068236 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.059612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.197491 Printed all double excitations greater than 0.031583 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7959 % Double Excitation Contribution (+/-): 0.0000 % / 2.2041 % ||T1||/||T2|| : 6.6611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | -0.967323 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031197 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.070279 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.078891 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.062561 | | 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.051185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.197784 Printed all double excitations greater than 0.029692 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= 0.254991 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143522 3.905428 2 0.254991 6.938670 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 -7.756722065816835 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8105 % Double Excitation Contribution (+/-): 0.0000 % / 2.1895 % ||T1||/||T2|| : 6.6838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.887246 | | 3 1 | 2 1 | 2 | | -0.404161 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.061602 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.081438 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.063760 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060388 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031381 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.032465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197798 Printed all double excitations greater than 0.029594 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5063 % Double Excitation Contribution (+/-): 0.0000 % / 2.4937 % ||T1||/||T2|| : 6.2531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.423194 | | 3 1 | 2 1 | 2 | | 0.878692 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032129 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045467 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033027 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.064512 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.082574 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.068236 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.059612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.197491 Printed all double excitations greater than 0.031583 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.143522 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143522 3.905428 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.868191643673415 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8105 % Double Excitation Contribution (+/-): 0.0000 % / 2.1895 % ||T1||/||T2|| : 6.6838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.887246 | | 3 1 | 2 1 | 2 | | -0.404161 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.061602 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.081438 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.063760 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060388 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031381 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.032465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197798 Printed all double excitations greater than 0.029594 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 26 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= 0.659344 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4121972778 11.2164584961 2 0.5671034133 15.4316688667 3 0.6593436354 17.9416529906 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.599516218156596 @@ 4 2 -7.444610082618068 @@ 4 3 -7.352369860494234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4387 % Double Excitation Contribution : 11.5613 % ||T1||/||T2|| : 2.7658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.940419 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.140810 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.177285 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.158739 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | -0.132482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.940419 Printed all double excitations greater than 0.068004 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3410 % Double Excitation Contribution : 99.6590 % ||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 1 | 1 | | -0.058395 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.657631 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.399070 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.266883 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.399070 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.266883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.011679 Printed all double excitations greater than 0.199659 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9417 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 1 1 | 2 1 | 2 | -0.633293 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.295277 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.633295 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.295274 | +=============================================================================+ 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= 0.659344 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412197 11.216458 2 0.567103 15.431669 3 0.659344 17.941653 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 -7.352369860494234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4387 % Double Excitation Contribution : 11.5613 % ||T1||/||T2|| : 2.7658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.940419 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.140810 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.177285 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.158739 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | -0.132482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.940419 Printed all double excitations greater than 0.068004 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3410 % Double Excitation Contribution : 99.6590 % ||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 1 | 1 | | -0.058395 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.657631 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.399070 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.266883 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.399070 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.266883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.058395 Printed all double excitations greater than 0.199659 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9417 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 1 1 | 2 1 | 2 | -0.633293 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.295277 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.633295 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.295274 | +=============================================================================+ 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= 0.567103 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412197 11.216458 2 0.567103 15.431669 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.444610082618068 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4387 % Double Excitation Contribution : 11.5613 % ||T1||/||T2|| : 2.7658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.940419 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.140810 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.177285 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.158739 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | -0.132482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.940419 Printed all double excitations greater than 0.068004 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3410 % Double Excitation Contribution : 99.6590 % ||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 1 | 1 | | -0.058395 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.657631 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.399070 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.266883 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.399070 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.266883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.011679 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= 0.412197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412197 11.216458 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.599516218156596 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4387 % Double Excitation Contribution : 11.5613 % ||T1||/||T2|| : 2.7658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.940419 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.140810 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.177285 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.158739 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | -0.132482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.940419 Printed all double excitations greater than 0.068004 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51 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= 0.664222 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4126101238 11.2276926064 2 0.5553195047 15.1110124020 3 0.6642215880 18.0743888306 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.599103372186574 @@ 4 2 -7.456393991228794 @@ 4 3 -7.347491907978507 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3511 % Double Excitation Contribution (+/-): 0.0000 % / 2.6489 % ||T1||/||T2|| : 6.0623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.986667 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.074814 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.093577 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.082816 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | 0.069416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.986667 Printed all double excitations greater than 0.032551 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.664418 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.404711 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.283766 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.404708 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.283772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 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 : 18.0744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1131 % Double Excitation Contribution (+/-): 0.0000 % / 99.8869 % ||T1||/||T2|| : 0.0337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.033634 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.631384 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.292768 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.631390 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.292766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.006727 Printed all double excitations greater than 0.199887 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= 0.664222 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412610 11.227693 2 0.555320 15.111012 3 0.664222 18.074389 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 -7.347491907978508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3511 % Double Excitation Contribution (+/-): 0.0000 % / 2.6489 % ||T1||/||T2|| : 6.0623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.986667 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.074814 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.093577 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.082816 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | 0.069416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.986667 Printed all double excitations greater than 0.032551 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.664418 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.404711 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.283766 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.404708 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.283772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 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 : 18.0744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1131 % Double Excitation Contribution (+/-): 0.0000 % / 99.8869 % ||T1||/||T2|| : 0.0337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.033634 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.631384 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.292768 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.631390 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.292766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.006727 Printed all double excitations greater than 0.199887 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= 0.555320 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412610 11.227693 2 0.555320 15.111012 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.456393991228794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3511 % Double Excitation Contribution (+/-): 0.0000 % / 2.6489 % ||T1||/||T2|| : 6.0623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.986667 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.074814 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.093577 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.082816 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | 0.069416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.986667 Printed all double excitations greater than 0.032551 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.664418 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.404711 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.283766 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.404708 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.283772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 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= 0.412610 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412610 11.227693 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 -7.599103372186575 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3511 % Double Excitation Contribution (+/-): 0.0000 % / 2.6489 % ||T1||/||T2|| : 6.0623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.986667 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.074814 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.093577 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.082816 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | 0.069416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.986667 Printed all double excitations greater than 0.032551 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9805450826 Total MP2 energy: -8.0030944323 Total CC2 energy: -8.0032871636 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1272929 | 3.46382 | 27937.567 | 95.50 | | ^1A1 | 2 | 0.2423131 | 6.59367 | 53181.575 | 97.20 | | ^1A1 | 3 | 0.2731811 | 7.43364 | 59956.320 | 95.19 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1048960 | 2.85437 | 23022.017 | 99.49 | | ^3A1 | 2 | 0.2049552 | 5.57712 | 44982.472 | 99.34 | | ^3A1 | 3 | 0.2727626 | 7.42225 | 59864.463 | 98.97 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1644453 | 4.47478 | 36091.572 | 94.80 | | ^1B1 | 2 | 0.2696125 | 7.33653 | 59173.110 | 95.33 | | ^1B1 | 3 | 0.4366166 | 11.88094 | 95826.275 | 96.09 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1506854 | 4.10036 | 33071.628 | 99.31 | | ^3B1 | 2 | 0.2632103 | 7.16232 | 57767.976 | 99.07 | | ^3B1 | 3 | 0.3940526 | 10.72272 | 86484.550 | 99.29 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1644453 | 4.47478 | 36091.572 | 94.80 | | ^1B2 | 2 | 0.2696125 | 7.33653 | 59173.110 | 95.33 | | ^1B2 | 3 | 0.4366166 | 11.88094 | 95826.275 | 96.09 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1506854 | 4.10036 | 33071.628 | 99.31 | | ^3B2 | 2 | 0.2632103 | 7.16232 | 57767.976 | 99.07 | | ^3B2 | 3 | 0.3940526 | 10.72272 | 86484.550 | 99.29 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4239723 | 11.53687 | 93051.171 | 94.53 | | ^1A2 | 2 | 0.6604028 | 17.97047 | 144941.656 | 0.33 | | ^1A2 | 3 | 0.7924750 | 21.56434 | 173928.155 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4243677 | 11.54763 | 93137.942 | 99.24 | | ^3A2 | 2 | 0.6595359 | 17.94689 | 144751.400 | 0.00 | | ^3A2 | 3 | 0.7924759 | 21.56437 | 173928.355 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8759942390 2 ^1A1 -7.7609740752 3 ^1A1 -7.7301060661 1 ^3A1 -7.8983911355 2 ^3A1 -7.7983319402 3 ^3A1 -7.7305245958 1 ^1B1 -7.8388418614 2 ^1B1 -7.7336746358 3 ^1B1 -7.5666705234 1 ^3B1 -7.8526017397 2 ^3B1 -7.7400768972 3 ^3B1 -7.6092345562 1 ^1B2 -7.8388418614 2 ^1B2 -7.7336746358 3 ^1B2 -7.5666705234 1 ^3B2 -7.8526017397 2 ^3B2 -7.7400768972 3 ^3B2 -7.6092345562 1 ^1A2 -7.5793148286 2 ^1A2 -7.3428843799 3 ^1A2 -7.2108121729 1 ^3A2 -7.5789194706 2 ^3A2 -7.3437512513 3 ^3A2 -7.2108112596 Total SCF energy: -7.9805450826 Total RSTAR energy: -8.0032871636 Total CCSD energy: -8.0117134877 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1173020 | 3.19195 | 25744.806 | 89.40 | | ^1A1 | 2 | 0.2325279 | 6.32741 | 51033.985 | 92.16 | | ^1A1 | 3 | 0.2655392 | 7.22569 | 58279.128 | 90.12 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1020609 | 2.77722 | 22399.788 | 98.65 | | ^3A1 | 2 | 0.2022695 | 5.50403 | 44393.021 | 98.38 | | ^3A1 | 3 | 0.2649235 | 7.20894 | 58143.989 | 97.39 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1543287 | 4.19950 | 33871.238 | 88.89 | | ^1B1 | 2 | 0.2598275 | 7.07027 | 57025.550 | 89.51 | | ^1B1 | 3 | 0.4245817 | 11.55346 | 93184.922 | 89.42 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1435218 | 3.90543 | 31499.403 | 97.81 | | ^3B1 | 2 | 0.2549914 | 6.93867 | 55964.147 | 97.51 | | ^3B1 | 3 | 0.3868341 | 10.52629 | 84900.261 | 97.80 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1543287 | 4.19950 | 33871.238 | 88.89 | | ^1B2 | 2 | 0.2598275 | 7.07027 | 57025.550 | 89.51 | | ^1B2 | 3 | 0.4245817 | 11.55346 | 93184.922 | 89.42 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1435218 | 3.90543 | 31499.403 | 97.81 | | ^3B2 | 2 | 0.2549914 | 6.93867 | 55964.147 | 97.51 | | ^3B2 | 3 | 0.3868341 | 10.52629 | 84900.261 | 97.80 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4121973 | 11.21646 | 90466.843 | 88.44 | | ^1A2 | 2 | 0.5671034 | 15.43167 | 124464.810 | 0.34 | | ^1A2 | 3 | 0.6593436 | 17.94165 | 144709.198 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4126101 | 11.22769 | 90557.451 | 97.35 | | ^3A2 | 2 | 0.5553195 | 15.11101 | 121878.541 | 0.00 | | ^3A2 | 3 | 0.6642216 | 18.07439 | 145779.785 | 0.11 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8944115198 2 ^1A1 -7.7791855400 3 ^1A1 -7.7461742380 1 ^3A1 -7.9096525422 2 ^3A1 -7.8094440013 3 ^3A1 -7.7467899788 1 ^1B1 -7.8573847699 2 ^1B1 -7.7518859622 3 ^1B1 -7.5871317380 1 ^3B1 -7.8681916474 2 ^3B1 -7.7567220697 3 ^3B1 -7.6248794314 1 ^1B2 -7.8573847699 2 ^1B2 -7.7518859622 3 ^1B2 -7.5871317380 1 ^3B2 -7.8681916474 2 ^3B2 -7.7567220697 3 ^3B2 -7.6248794314 1 ^1A2 -7.5995162200 2 ^1A2 -7.4446100828 3 ^1A2 -7.3523698605 1 ^3A2 -7.5991033774 2 ^3A2 -7.4563939912 3 ^3A2 -7.3474919080 Total SCF energy: -7.9805450826 Total RSTAR energy: -8.0117134877 Total CC3 energy: -8.0117134959 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1173020 | 3.19195 | 25744.810 | 89.40 | | ^1A1 | 2 | 0.2325280 | 6.32741 | 51033.986 | 92.16 | | ^1A1 | 3 | 0.2655393 | 7.22569 | 58279.130 | 90.12 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1020610 | 2.77722 | 22399.789 | 98.65 | | ^3A1 | 2 | 0.2022695 | 5.50403 | 44393.024 | 98.38 | | ^3A1 | 3 | 0.2649235 | 7.20894 | 58143.992 | 97.39 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1543287 | 4.19950 | 33871.240 | 88.89 | | ^1B1 | 2 | 0.2598275 | 7.07027 | 57025.552 | 89.51 | | ^1B1 | 3 | 0.4245818 | 11.55346 | 93184.924 | 89.42 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1435219 | 3.90543 | 31499.405 | 97.81 | | ^3B1 | 2 | 0.2549914 | 6.93867 | 55964.150 | 97.51 | | ^3B1 | 3 | 0.3868341 | 10.52629 | 84900.264 | 97.80 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1543287 | 4.19950 | 33871.240 | 88.89 | | ^1B2 | 2 | 0.2598275 | 7.07027 | 57025.552 | 89.51 | | ^1B2 | 3 | 0.4245818 | 11.55346 | 93184.924 | 89.42 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1435219 | 3.90543 | 31499.405 | 97.81 | | ^3B2 | 2 | 0.2549914 | 6.93867 | 55964.150 | 97.51 | | ^3B2 | 3 | 0.3868341 | 10.52629 | 84900.264 | 97.80 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4121973 | 11.21646 | 90466.845 | 88.44 | | ^1A2 | 2 | 0.5671034 | 15.43167 | 124464.811 | 0.34 | | ^1A2 | 3 | 0.6593436 | 17.94165 | 144709.200 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4126101 | 11.22769 | 90557.454 | 97.35 | | ^3A2 | 2 | 0.5553195 | 15.11101 | 121878.542 | 0.00 | | ^3A2 | 3 | 0.6642216 | 18.07439 | 145779.787 | 0.11 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8944115091 2 ^1A1 -7.7791855451 3 ^1A1 -7.7461742368 1 ^3A1 -7.9096525455 2 ^3A1 -7.8094439923 3 ^3A1 -7.7467899743 1 ^1B1 -7.8573847680 2 ^1B1 -7.7518859602 3 ^1B1 -7.5871317357 1 ^3B1 -7.8681916437 2 ^3B1 -7.7567220658 3 ^3B1 -7.6248794263 1 ^1B2 -7.8573847680 2 ^1B2 -7.7518859602 3 ^1B2 -7.5871317357 1 ^3B2 -7.8681916437 2 ^3B2 -7.7567220658 3 ^3B2 -7.6248794263 1 ^1A2 -7.5995162182 2 ^1A2 -7.4446100826 3 ^1A2 -7.3523698605 1 ^3A2 -7.5991033722 2 ^3A2 -7.4563939912 3 ^3A2 -7.3474919080 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 128.303 19.619 Date and time (Linux) : Wed Oct 9 17:22:17 2019 Host name : nazare020.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 minutes 8 seconds Total wall time used in DALTON: 19.66 seconds Date and time (Linux) : Wed Oct 9 17:22:17 2019 Host name : nazare020.cluster