************************************************************************ *************** 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 17:21:50 2019 Host name : nazare066.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 3.100 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 3 : 0.00000000 0.00000000 -0.38937234 Isotope 1 1 : 0.00000000 0.00000000 2.71062766 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- Li 7.016005 H 1.007825 Total mass: 8.023830 amu Natural abundance: 92.486 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 27 15 [9s4p1d|3s2p1d] H 1 1.0000 7 5 [4s1p|2s1p] ---------------------------------------------------------------------- total: 2 4.0000 34 20 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.3893723446 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.7106276554 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 H z 6 Symmetry B1 ( 2) 3 Li x 1 4 H x 4 Symmetry B2 ( 3) 5 Li y 2 6 H y 5 Interatomic separations (in Angstrom): -------------------------------------- Li H ------ ------ Li : 0.000000 H : 1.640449 0.000000 Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.640449 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.371477 0.000000 1.000000 0.000000 IC 2.371477 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 213107.26 MHz ( 7.108493 cm-1) @ Nuclear repulsion energy : 0.967741935484 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 11 4 4 1 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li pz 6 5 Li pz 9 6 Li dxx 10 7 Li dyy 13 8 Li dzz 15 9 H s 16 10 H s 17 11 H pz 20 Symmetry B1 ( 2) 12 Li px 4 13 Li px 7 14 Li dxz 12 15 H px 18 Symmetry B2 ( 3) 16 Li py 5 17 Li py 8 18 Li dyz 14 19 H py 19 Symmetry A2 ( 4) 20 Li dxy 11 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 1.54251062 3.92067068 13.07794967 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 5596 ( 25.3% ) HERMIT - Megabytes written: 0.069 Total CPU time used in HERMIT: 0.03 seconds Total wall time used in HERMIT: 0.03 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 4 1 1 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -2.482649 -0.579802 -0.170265 -0.071283 Huckel EWMO eigenvalues for symmetry : 2 -0.130000 Huckel EWMO eigenvalues for symmetry : 3 -0.130000 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 17:21:50 2019 Host name : nazare066.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 -7.93786239266 5.79D-01 -7.94D+00 2 0 0 0 Virial theorem: -V/T = 1.967257 @ MULPOP Li 0.63; H -0.63; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.97987002228 1.50D-01 -4.20D-02 2 0 0 0 Virial theorem: -V/T = 1.996096 @ MULPOP Li 0.33; H -0.33; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -7.98346829869 2.54D-02 -3.60D-03 2 0 0 0 Virial theorem: -V/T = 2.002316 @ MULPOP Li 0.18; H -0.18; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -7.98365900635 3.55D-03 -1.91D-04 2 0 0 0 Virial theorem: -V/T = 2.002898 @ MULPOP Li 0.14; H -0.14; ----------------------------------------------------------------------------- @ 5 -7.98366506687 9.48D-04 -6.06D-06 2 0 0 0 Virial theorem: -V/T = 2.002842 @ MULPOP Li 0.13; H -0.13; ----------------------------------------------------------------------------- @ 6 -7.98366571193 2.00D-04 -6.45D-07 2 0 0 0 Virial theorem: -V/T = 2.002826 @ MULPOP Li 0.13; H -0.13; ----------------------------------------------------------------------------- @ 7 -7.98366573611 1.27D-05 -2.42D-08 2 0 0 0 Virial theorem: -V/T = 2.002820 @ MULPOP Li 0.13; H -0.13; ----------------------------------------------------------------------------- @ 8 -7.98366573616 1.54D-06 -5.55D-11 2 0 0 0 Virial theorem: -V/T = 2.002820 @ MULPOP Li 0.13; H -0.13; ----------------------------------------------------------------------------- @ 9 -7.98366573616 2.96D-07 -9.52D-13 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.983665736163 2.96D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Number of electrons : 4 Orbital occupations : 2 0 0 0 Sym Hartree-Fock orbital energies 1 A1 -2.45367902 -0.29788712 0.00089594 0.10080494 0.14983161 0.28120685 0.36587018 0.56954742 0.73054970 0.92156364 2.01040644 2 B1 0.04236728 0.17766697 0.36306421 1.77915440 3 B2 0.04236728 0.17766697 0.36306421 1.77915440 4 A2 0.36587018 E(LUMO) : 0.00089594 au (symmetry 1) - E(HOMO) : -0.29788712 au (symmetry 1) ------------------------------------------ gap : 0.29878306 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.017 0.004 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.983665736163 @ Nuclear repulsion: 0.967741935484 @ Electronic energy: -8.951407671647 @ Final gradient norm: 0.000000295646 Date and time (Linux) : Wed Oct 9 17:21:50 2019 Host name : nazare066.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.9991 -0.0249 0.1290 -0.0135 -0.4131 -0.2841 -0.0000 2 Li :s -0.0003 0.2987 0.0672 0.0384 -1.3431 -0.8565 -0.0000 3 Li :s -0.0041 0.1166 -0.8116 0.6802 1.6572 0.4387 -0.0000 4 Li :pz -0.0134 0.2675 0.2069 -0.3448 0.7415 -0.8421 -0.0000 5 Li :pz 0.0027 0.0127 0.4906 1.1206 -0.2790 0.2702 0.0000 6 Li :dxx -0.0003 -0.0195 0.0044 -0.0100 -0.0604 -0.2078 -0.5000 7 Li :dyy -0.0003 -0.0195 0.0044 -0.0100 -0.0604 -0.2078 0.5000 8 Li :dzz -0.0043 0.0272 -0.0249 0.0328 -0.0770 0.3054 0.0000 9 H :s 0.0056 0.6648 0.1176 -0.1645 0.0329 0.1700 -0.0000 10 H :s 0.0093 -0.0735 0.0314 -0.5136 -0.3176 0.4710 0.0000 11 H :pz -0.0015 -0.0120 -0.0001 0.0066 0.0083 0.0115 -0.0000 Orbital 8 9 10 11 1 Li :s -0.8577 0.7240 -0.0226 0.7173 2 Li :s -2.1504 3.3859 -0.4766 2.0543 3 Li :s -0.1137 0.4340 0.2316 0.0083 4 Li :pz -2.2053 -0.3796 -0.2142 1.3197 5 Li :pz -0.0456 0.0318 0.2855 -0.1070 6 Li :dxx 0.4793 -0.9846 0.2353 -0.4130 7 Li :dyy 0.4793 -0.9846 0.2353 -0.4130 8 Li :dzz -0.8600 -1.2228 -0.0993 0.1509 9 H :s -0.1389 0.3102 2.4229 0.1009 10 H :s 3.5787 0.2171 -2.4254 -1.8760 11 H :pz -0.0166 -0.0315 -0.0288 1.1761 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :px 0.0847 -1.2689 0.1568 -0.1876 2 Li :px 0.9429 0.8684 -0.0554 0.0495 3 Li :dxz -0.0533 0.1217 0.9920 -0.2941 4 H :px 0.0073 -0.0105 -0.0013 1.0537 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :py 0.0847 -1.2689 0.1568 -0.1876 2 Li :py 0.9429 0.8684 -0.0554 0.0495 3 Li :dyz -0.0533 0.1217 0.9920 -0.2941 4 H :py 0.0073 -0.0105 -0.0013 1.0537 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 1 Li :dxy 1.0000 Total CPU time used in SIRIUS : 0.04 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 17:21:50 2019 Host name : nazare066.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 -2.4537 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 : -8.0063540783230049 Iter. 1: Coupled cluster CC2 energy : -8.0063519133048100 Iter. 2: Coupled cluster CC2 energy : -8.0064871416132579 Iter. 3: Coupled cluster CC2 energy : -8.0065040149063389 Iter. 4: Coupled cluster CC2 energy : -8.0065008600550485 Iter. 5: Coupled cluster CC2 energy : -8.0065010870014302 Iter. 6: Coupled cluster CC2 energy : -8.0065010988000420 Iter. 7: Coupled cluster CC2 energy : -8.0065011007319509 CC2 energy converged to within 0.10D-07 is -8.006501100732 Final 2-norm of the CC vector function: 2.99156763D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9836657362 Total MP2 energy: -8.0063540783 Total CC2 energy: -8.0065011007 +--------------------------------------------+ ! 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 0.1357697687 3.6944833412 2 0.2469922413 6.7210007756 3 0.2801692614 7.6237934151 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.870731331994817 @@ 1 2 -7.759508859407835 @@ 1 3 -7.726331839355463 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8494 % Double Excitation Contribution : 4.1506 % ||T1||/||T2|| : 4.8055 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 | | 0.942327 | | 1 1 | 3 1 | 3 | | 0.228231 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.102872 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.128189 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.078936 | | 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.064181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.195805 Printed all double excitations greater than 0.040746 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2684 % Double Excitation Contribution : 2.7316 % ||T1||/||T2|| : 5.9673 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 | | 0.966823 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.053095 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.118725 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.041511 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.049673 | | 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.055407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.197249 Printed all double excitations greater than 0.033055 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5404 % Double Excitation Contribution : 4.4596 % ||T1||/||T2|| : 4.6285 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 | | -0.244851 | | 1 1 | 3 1 | 3 | | 0.933817 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.114542 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.122772 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.083207 | | 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.069599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.195490 Printed all double excitations greater than 0.042236 -------------------------- 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 0.1149195517 3.1271200756 2 0.2122797784 5.7764266095 3 0.2804999393 7.6327916189 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.891581548991646 @@ 1 2 -7.794221322352756 @@ 1 3 -7.726001161441683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4927 % Double Excitation Contribution (+/-): 0.0000 % / 0.5073 % ||T1||/||T2|| : 14.0050 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 | | 0.898296 | | 1 1 | 2 1 | 2 | | -0.340364 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042354 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037533 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.033109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.199492 Printed all double excitations greater than 0.014244 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3835 % Double Excitation Contribution (+/-): 0.0000 % / 0.6165 % ||T1||/||T2|| : 12.6971 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 | | 0.317653 | | 1 1 | 2 1 | 2 | | 0.889674 | | 1 1 | 3 1 | 3 | | 0.258194 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.058949 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.020308 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.021433 | | 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.032878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.199383 Printed all double excitations greater than 0.015703 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9731 % Double Excitation Contribution (+/-): 0.0000 % / 1.0269 % ||T1||/||T2|| : 9.8175 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 | | -0.255871 | | 1 1 | 3 1 | 3 | | 0.942825 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038676 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.041711 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.058313 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.042636 | | 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.034715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198970 Printed all double excitations greater than 0.020267 ******************************************************************************* -------------------------- 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 0.1728541008 4.7035993504 2 0.2781192571 7.5680099607 3 0.4446565619 12.0997205470 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.833646999883797 @@ 2 2 -7.728381843646234 @@ 2 3 -7.561844538842870 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1642 % Double Excitation Contribution : 4.8358 % ||T1||/||T2|| : 4.4361 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 | | 0.914670 | | 2 1 | 2 1 | 2 | | -0.334523 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.105181 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.127800 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.087818 | | 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.068075 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.049655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.195104 Printed all double excitations greater than 0.043981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6913 % Double Excitation Contribution : 4.3087 % ||T1||/||T2|| : 4.7126 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 | | 0.338420 | | 2 1 | 2 1 | 2 | | 0.916161 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.065952 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.092958 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.102092 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.098928 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.069038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.195644 Printed all double excitations greater than 0.041515 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5225 % Double Excitation Contribution : 3.4775 % ||T1||/||T2|| : 5.2684 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 | | 0.979970 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.055958 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.047426 | | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.066590 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.087007 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.084722 | | 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.077415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.196492 Printed all double excitations greater than 0.037296 ******************************************************************************* -------------------------- 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 0.1567759280 4.2660900111 2 0.2693319678 7.3288956549 3 0.3994320460 10.8690988686 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.849725172754767 @@ 2 2 -7.737169132967896 @@ 2 3 -7.607069054765510 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3763 % Double Excitation Contribution (+/-): 0.0000 % / 0.6237 % ||T1||/||T2|| : 12.6232 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 | | 0.879717 | | 2 1 | 2 1 | 2 | | -0.430381 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.033468 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048077 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031032 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.031169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.199375 Printed all double excitations greater than 0.015794 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1318 % Double Excitation Contribution (+/-): 0.0000 % / 0.8682 % ||T1||/||T2|| : 10.6857 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 | | 0.452801 | | 2 1 | 2 1 | 2 | | 0.868284 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027252 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038281 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.021540 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.019193 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.035816 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.046597 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.031955 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.029482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.199130 Printed all double excitations greater than 0.018635 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3421 % Double Excitation Contribution (+/-): 0.0000 % / 0.6579 % ||T1||/||T2|| : 12.2879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.235629 | | 2 1 | 3 1 | 3 | | -0.964064 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.021862 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.019297 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.037231 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.041644 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.031351 | | 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.025859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199341 Printed all double excitations greater than 0.016223 ******************************************************************************* -------------------------- 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 0.1728541008 4.7035993504 2 0.2781192571 7.5680099607 3 0.4446565619 12.0997205470 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.833646999883798 @@ 3 2 -7.728381843646236 @@ 3 3 -7.561844538842868 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1642 % Double Excitation Contribution : 4.8358 % ||T1||/||T2|| : 4.4361 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 | | 0.914670 | | 3 1 | 2 1 | 2 | | -0.334523 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.105181 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.127800 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.087818 | | 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.068075 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.049655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.195104 Printed all double excitations greater than 0.043981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6913 % Double Excitation Contribution : 4.3087 % ||T1||/||T2|| : 4.7126 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 | | 0.338420 | | 3 1 | 2 1 | 2 | | 0.916161 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.065952 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.092958 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.102092 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.098928 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.069038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.195644 Printed all double excitations greater than 0.041515 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5225 % Double Excitation Contribution : 3.4775 % ||T1||/||T2|| : 5.2684 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 | | 0.979970 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.055958 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.047426 | | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.066590 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.087007 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.084722 | | 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.077415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.196492 Printed all double excitations greater than 0.037296 ******************************************************************************* -------------------------- 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 0.1567759280 4.2660900111 2 0.2693319678 7.3288956549 3 0.3994320460 10.8690988686 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.849725172754767 @@ 3 2 -7.737169132967897 @@ 3 3 -7.607069054765509 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3763 % Double Excitation Contribution (+/-): 0.0000 % / 0.6237 % ||T1||/||T2|| : 12.6232 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 | | 0.879717 | | 3 1 | 2 1 | 2 | | -0.430381 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.033468 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048077 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031032 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.031169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.199375 Printed all double excitations greater than 0.015794 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1318 % Double Excitation Contribution (+/-): 0.0000 % / 0.8682 % ||T1||/||T2|| : 10.6857 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 | | 0.452801 | | 3 1 | 2 1 | 2 | | 0.868284 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027252 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038281 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.021540 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.019193 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.035816 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.046597 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.031955 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.029482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.199130 Printed all double excitations greater than 0.018635 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3421 % Double Excitation Contribution (+/-): 0.0000 % / 0.6579 % ||T1||/||T2|| : 12.2879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.235629 | | 3 1 | 3 1 | 3 | | -0.964064 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.021862 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.019297 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.037231 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.041644 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.031351 | | 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.025859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199341 Printed all double excitations greater than 0.016223 ******************************************************************************* -------------------------- 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 0.4317905452 11.7496184228 2 0.6812879250 18.5387874842 3 0.8158085091 22.1992787821 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.574710555563623 @@ 4 2 -7.325213175753598 @@ 4 3 -7.190692591659915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9405 % Double Excitation Contribution : 5.0595 % ||T1||/||T2|| : 4.3319 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 | | 0.974374 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.057463 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.045291 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.045291 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.051639 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.096635 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.108595 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.105308 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.069562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9983 Printed all single excitations greater than 0.194875 Printed all double excitations greater than 0.044986 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2812 % Double Excitation Contribution : 99.7188 % ||T1||/||T2|| : 0.0531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.053031 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.998374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.010606 Printed all double excitations greater than 0.199719 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.707087 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.707126 | +=============================================================================+ 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 0.4313085806 11.7365034997 2 0.6805087936 18.5175862413 3 0.8158086968 22.1992838916 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.575192520134471 @@ 4 2 -7.325992307117809 @@ 4 3 -7.190692403890949 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3119 % Double Excitation Contribution (+/-): 0.0000 % / 0.6881 % ||T1||/||T2|| : 12.0140 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 | | 0.996554 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.038884 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.049014 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.040087 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.034909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.199311 Printed all double excitations greater than 0.016590 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 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 : 22.1993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0002 % Double Excitation Contribution (+/-): 0.0000 % / 99.9998 % ||T1||/||T2|| : 0.0014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.001390 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.999999 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001390 Printed all double excitations greater than 0.200000 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 9 Number of t2 amplitudes : 66 Total number of amplitudes in ccsd : 75 Iter. 1: Coupled cluster RSTAR energy : -8.0065011007319509 Iter. 1: Coupled cluster CCSD energy : -8.0121552389664856 Iter. 2: Coupled cluster CCSD energy : -8.0145362874937671 Iter. 3: Coupled cluster CCSD energy : -8.0147009575494828 Iter. 4: Coupled cluster CCSD energy : -8.0147924799379791 Iter. 5: Coupled cluster CCSD energy : -8.0147818802137092 Iter. 6: Coupled cluster CCSD energy : -8.0147817254464364 Iter. 7: Coupled cluster CCSD energy : -8.0147846278155317 Iter. 8: Coupled cluster CCSD energy : -8.0147852786891480 Iter. 9: Coupled cluster CCSD energy : -8.0147852172886331 Iter. 10: Coupled cluster CCSD energy : -8.0147851973105322 Iter. 11: Coupled cluster CCSD energy : -8.0147852029381017 CCSD energy converged to within 0.10D-07 is -8.014785202938 Final 2-norm of the CC vector function: 4.64778971D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9836657362 Total RSTAR energy: -8.0065011007 Total CCSD energy: -8.0147852029 +--------------------------------------------+ ! 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 0.1261428803 3.4325223820 2 0.2375475854 6.4639986134 3 0.2729315503 7.4268452777 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.888642322608286 @@ 1 2 -7.777237617576786 @@ 1 3 -7.741853652657931 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2794 % Double Excitation Contribution : 9.7206 % ||T1||/||T2|| : 3.0475 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 | | 0.910660 | | 1 1 | 3 1 | 3 | | 0.227488 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.127498 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.188828 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.143974 | | 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.126565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.190031 Printed all double excitations greater than 0.062356 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6491 % Double Excitation Contribution : 7.3509 % ||T1||/||T2|| : 3.5502 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 | | 0.937744 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.096760 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.174695 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.105885 | | 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.117450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.192509 Printed all double excitations greater than 0.054225 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9329 % Double Excitation Contribution : 9.0671 % ||T1||/||T2|| : 3.1668 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 | | -0.253652 | | 1 1 | 3 1 | 3 | | 0.904752 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.132278 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.169058 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.140531 | | 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.131673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.190717 Printed all double excitations greater than 0.060223 -------------------------- 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 0.1119356286 3.0459233976 2 0.2094703022 5.6999768744 3 0.2725820032 7.4173336188 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.902849574302640 @@ 1 2 -7.805314900713060 @@ 1 3 -7.742203199702486 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7025 % Double Excitation Contribution (+/-): 0.0000 % / 1.2975 % ||T1||/||T2|| : 8.7219 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 | | 0.906484 | | 1 1 | 2 1 | 2 | | -0.309691 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062448 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.059348 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.061171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.198698 Printed all double excitations greater than 0.022782 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4950 % Double Excitation Contribution (+/-): 0.0000 % / 1.5050 % ||T1||/||T2|| : 8.0897 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 | | 0.257990 | | 1 1 | 2 1 | 2 | | 0.905006 | | 1 1 | 3 1 | 3 | | 0.255441 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.083747 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.028829 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.024882 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.043040 | | 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.054678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198489 Printed all double excitations greater than 0.024536 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5821 % Double Excitation Contribution (+/-): 0.0000 % / 2.4179 % ||T1||/||T2|| : 6.3528 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 | | -0.264883 | | 1 1 | 3 1 | 3 | | 0.932032 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041336 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.062306 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.086390 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.071671 | | 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.067240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.197567 Printed all double excitations greater than 0.031099 ******************************************************************************* -------------------------- 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 0.1632118409 4.4412201106 2 0.2688982849 7.3170945430 3 0.4339107744 11.8073127954 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.851573362028804 @@ 2 2 -7.745886918068154 @@ 2 3 -7.580874428523812 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7795 % Double Excitation Contribution : 10.2205 % ||T1||/||T2|| : 2.9638 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 | | 0.879898 | | 2 1 | 2 1 | 2 | | -0.345933 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.129691 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.172399 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.137271 | | 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.129906 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.067163 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.074808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.189504 Printed all double excitations greater than 0.063939 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3958 % Double Excitation Contribution : 9.6042 % ||T1||/||T2|| : 3.0679 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 | | 0.359189 | | 2 1 | 2 1 | 2 | | 0.878332 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076825 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.130238 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.155639 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.154549 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.129172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.190153 Printed all double excitations greater than 0.061981 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6551 % Double Excitation Contribution : 9.3449 % ||T1||/||T2|| : 3.1146 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 | | 0.947674 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.119427 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.165546 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.160635 | | 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.146278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.190426 Printed all double excitations greater than 0.061139 ******************************************************************************* -------------------------- 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 0.1504567188 4.0941355816 2 0.2620011144 7.1294129872 3 0.3927025626 10.6859803107 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.864328484163256 @@ 2 2 -7.752784088543109 @@ 2 3 -7.622082640354757 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0661 % Double Excitation Contribution (+/-): 0.0000 % / 1.9339 % ||T1||/||T2|| : 7.1210 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 | | 0.875448 | | 2 1 | 2 1 | 2 | | -0.428809 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.055310 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.076157 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.058694 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.059584 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030517 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198057 Printed all double excitations greater than 0.027813 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7655 % Double Excitation Contribution (+/-): 0.0000 % / 2.2345 % ||T1||/||T2|| : 6.6145 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 | | 0.448011 | | 2 1 | 2 1 | 2 | | 0.865743 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031752 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046256 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031953 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.035300 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.057610 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.076665 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.061410 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.058065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.197753 Printed all double excitations greater than 0.029897 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0019 % Double Excitation Contribution (+/-): 0.0000 % / 1.9981 % ||T1||/||T2|| : 7.0034 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 | | -0.205703 | | 2 1 | 3 1 | 3 | | -0.964967 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031263 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030040 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.065037 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.074769 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.058304 | | 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.051180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.197992 Printed all double excitations greater than 0.028271 ******************************************************************************* -------------------------- 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 0.1632118409 4.4412201106 2 0.2688982849 7.3170945430 3 0.4339107744 11.8073127954 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.851573362028803 @@ 3 2 -7.745886918068154 @@ 3 3 -7.580874428523812 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7795 % Double Excitation Contribution : 10.2205 % ||T1||/||T2|| : 2.9638 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 | | 0.879898 | | 3 1 | 2 1 | 2 | | -0.345933 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.129691 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.172399 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.137271 | | 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.129906 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.067163 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.074808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.189504 Printed all double excitations greater than 0.063939 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3958 % Double Excitation Contribution : 9.6042 % ||T1||/||T2|| : 3.0679 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 | | 0.359189 | | 3 1 | 2 1 | 2 | | 0.878332 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076825 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.130238 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.155639 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.154549 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.129172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.190153 Printed all double excitations greater than 0.061981 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6551 % Double Excitation Contribution : 9.3449 % ||T1||/||T2|| : 3.1146 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 | | 0.947674 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.119427 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.165546 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.160635 | | 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.146278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.190426 Printed all double excitations greater than 0.061139 ******************************************************************************* -------------------------- 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 0.1504567188 4.0941355816 2 0.2620011144 7.1294129872 3 0.3927025626 10.6859803107 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.864328484163256 @@ 3 2 -7.752784088543109 @@ 3 3 -7.622082640354757 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0661 % Double Excitation Contribution (+/-): 0.0000 % / 1.9339 % ||T1||/||T2|| : 7.1210 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 | | 0.875448 | | 3 1 | 2 1 | 2 | | -0.428809 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.055310 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.076157 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.058694 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.059584 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030517 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198057 Printed all double excitations greater than 0.027813 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7655 % Double Excitation Contribution (+/-): 0.0000 % / 2.2345 % ||T1||/||T2|| : 6.6145 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 | | 0.448011 | | 3 1 | 2 1 | 2 | | 0.865743 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031752 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046256 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031953 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.035300 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.057610 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.076665 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.061410 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.058065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.197753 Printed all double excitations greater than 0.029897 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0019 % Double Excitation Contribution (+/-): 0.0000 % / 1.9981 % ||T1||/||T2|| : 7.0034 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 | | -0.205703 | | 3 1 | 3 1 | 3 | | -0.964967 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031263 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030040 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.065037 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.074769 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.058304 | | 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.051180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.197992 Printed all double excitations greater than 0.028271 ******************************************************************************* -------------------------- 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 0.4199370487 11.4270683759 2 0.5797299991 15.7752557426 3 0.6733398059 18.3225081620 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.594848154247311 @@ 4 2 -7.435055203871659 @@ 4 3 -7.341445397046392 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9874 % Double Excitation Contribution : 11.0126 % ||T1||/||T2|| : 2.8426 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 | | 0.943331 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.128766 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.167609 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.147391 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.133183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.943331 Printed all double excitations greater than 0.066371 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5863 % Double Excitation Contribution : 99.4137 % ||T1||/||T2|| : 0.0768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.076573 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.618388 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.417387 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.265155 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.417387 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.265155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9366 Printed all single excitations greater than 0.076573 Printed all double excitations greater than 0.199413 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3225 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 | -0.630448 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.303393 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.630452 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.303388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 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 0.4205198488 11.4429271739 2 0.5661279666 15.4051256106 3 0.6782544850 18.4562433827 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.594265354128390 @@ 4 2 -7.448657236357739 @@ 4 3 -7.336530717964607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6367 % Double Excitation Contribution (+/-): 0.0000 % / 2.3633 % ||T1||/||T2|| : 6.4276 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 | | 0.988113 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.068426 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.088402 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.076693 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.069791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.197623 Printed all double excitations greater than 0.030746 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4051 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 | 0.618039 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.423417 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.282432 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.423412 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.282440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 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 : 18.4562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1437 % Double Excitation Contribution (+/-): 0.0000 % / 99.8563 % ||T1||/||T2|| : 0.0379 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 | | 0.037905 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.628665 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.300534 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.628677 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.300521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.037905 Printed all double excitations greater than 0.199856 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 : -8.0147852029381017 Iter. 1: Coupled cluster CC3 energy : -8.0147852092310643 CC3 energy converged to within 0.10D-07 is -8.014785209231 Final 2-norm of the CC vector function: 1.47777563D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9836657362 Total RSTAR energy: -8.0147852029 Total CC3 energy: -8.0147852092 +--------------------------------------------+ ! 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= 0.272932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1261428965 3.4325228227 2 0.2375475902 6.4639987463 3 0.2729315582 7.4268454944 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.888642312706861 @@ 1 2 -7.777237618985834 @@ 1 3 -7.741853650986831 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2794 % Double Excitation Contribution : 9.7206 % ||T1||/||T2|| : 3.0475 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 | | 0.910660 | | 1 1 | 3 1 | 3 | | 0.227488 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.127498 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.188828 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.143974 | | 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.126565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.190031 Printed all double excitations greater than 0.062356 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6491 % Double Excitation Contribution : 7.3509 % ||T1||/||T2|| : 3.5502 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 | | 0.937744 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.096760 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.174695 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.105885 | | 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.117450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.192509 Printed all double excitations greater than 0.054225 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9329 % Double Excitation Contribution : 9.0671 % ||T1||/||T2|| : 3.1668 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 | | -0.253652 | | 1 1 | 3 1 | 3 | | 0.904752 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.132278 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.169058 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.140531 | | 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.131673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.190717 Printed all double excitations greater than 0.060223 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= 0.272932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126143 3.432523 2 0.237548 6.463999 3 0.272932 7.426845 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 -7.741853650986831 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2794 % Double Excitation Contribution : 9.7206 % ||T1||/||T2|| : 3.0475 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 | | 0.910660 | | 1 1 | 3 1 | 3 | | 0.227488 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.127498 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.188828 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.143974 | | 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.126565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.190031 Printed all double excitations greater than 0.062356 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6491 % Double Excitation Contribution : 7.3509 % ||T1||/||T2|| : 3.5502 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 | | 0.937744 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.096760 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.174695 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.105885 | | 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.117450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.192509 Printed all double excitations greater than 0.054225 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9329 % Double Excitation Contribution : 9.0671 % ||T1||/||T2|| : 3.1668 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 | | -0.253652 | | 1 1 | 3 1 | 3 | | 0.904752 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.132278 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.169058 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.140531 | | 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.131673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.190717 Printed all double excitations greater than 0.060223 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= 0.237548 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126143 3.432523 2 0.237548 6.463999 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 -7.777237618985834 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2794 % Double Excitation Contribution : 9.7206 % ||T1||/||T2|| : 3.0475 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 | | 0.910660 | | 1 1 | 3 1 | 3 | | 0.227488 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.127498 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.188828 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.143974 | | 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.126565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.190031 Printed all double excitations greater than 0.062356 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6491 % Double Excitation Contribution : 7.3509 % ||T1||/||T2|| : 3.5502 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 | | 0.937744 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.096760 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.174695 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.105885 | | 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.117450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.192509 Printed all double excitations greater than 0.054225 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.126143 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126143 3.432523 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 -7.888642312706861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2794 % Double Excitation Contribution : 9.7206 % ||T1||/||T2|| : 3.0475 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 | | 0.910660 | | 1 1 | 3 1 | 3 | | 0.227488 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.127498 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.188828 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.143974 | | 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.126565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.190031 Printed all double excitations greater than 0.062356 -------------------------- 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= 0.272582 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1119356319 3.0459234874 2 0.2094703159 5.6999772471 3 0.2725820142 7.4173339180 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.902849577293463 @@ 1 2 -7.805314893309848 @@ 1 3 -7.742203195000272 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7025 % Double Excitation Contribution (+/-): 0.0000 % / 1.2975 % ||T1||/||T2|| : 8.7219 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 | | 0.906484 | | 1 1 | 2 1 | 2 | | -0.309691 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062448 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.059348 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.061171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.198698 Printed all double excitations greater than 0.022782 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4950 % Double Excitation Contribution (+/-): 0.0000 % / 1.5050 % ||T1||/||T2|| : 8.0897 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 | | 0.257990 | | 1 1 | 2 1 | 2 | | 0.905006 | | 1 1 | 3 1 | 3 | | 0.255441 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.083747 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.028829 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.024882 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.043040 | | 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.054678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198489 Printed all double excitations greater than 0.024536 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5821 % Double Excitation Contribution (+/-): 0.0000 % / 2.4179 % ||T1||/||T2|| : 6.3528 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 | | -0.264883 | | 1 1 | 3 1 | 3 | | 0.932032 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041336 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.062306 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.086390 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.071671 | | 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.067240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.197567 Printed all double excitations greater than 0.031099 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= 0.272582 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.111936 3.045923 2 0.209470 5.699977 3 0.272582 7.417334 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 -7.742203195000272 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7025 % Double Excitation Contribution (+/-): 0.0000 % / 1.2975 % ||T1||/||T2|| : 8.7219 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 | | 0.906484 | | 1 1 | 2 1 | 2 | | -0.309691 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062448 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.059348 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.061171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.198698 Printed all double excitations greater than 0.022782 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4950 % Double Excitation Contribution (+/-): 0.0000 % / 1.5050 % ||T1||/||T2|| : 8.0897 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 | | 0.257990 | | 1 1 | 2 1 | 2 | | 0.905006 | | 1 1 | 3 1 | 3 | | 0.255441 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.083747 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.028829 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.024882 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.043040 | | 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.054678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198489 Printed all double excitations greater than 0.024536 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5821 % Double Excitation Contribution (+/-): 0.0000 % / 2.4179 % ||T1||/||T2|| : 6.3528 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 | | -0.264883 | | 1 1 | 3 1 | 3 | | 0.932032 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041336 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.062306 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.086390 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.071671 | | 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.067240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.197567 Printed all double excitations greater than 0.031099 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= 0.209470 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.111936 3.045923 2 0.209470 5.699977 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 -7.805314893309848 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7025 % Double Excitation Contribution (+/-): 0.0000 % / 1.2975 % ||T1||/||T2|| : 8.7219 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 | | 0.906484 | | 1 1 | 2 1 | 2 | | -0.309691 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062448 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.059348 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.061171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.198698 Printed all double excitations greater than 0.022782 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4950 % Double Excitation Contribution (+/-): 0.0000 % / 1.5050 % ||T1||/||T2|| : 8.0897 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 | | 0.257990 | | 1 1 | 2 1 | 2 | | 0.905006 | | 1 1 | 3 1 | 3 | | 0.255441 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.083747 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.028829 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.024882 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.043040 | | 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.054678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198489 Printed all double excitations greater than 0.024536 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.111936 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.111936 3.045923 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 -7.902849577293463 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7025 % Double Excitation Contribution (+/-): 0.0000 % / 1.2975 % ||T1||/||T2|| : 8.7219 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 | | 0.906484 | | 1 1 | 2 1 | 2 | | -0.309691 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062448 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.059348 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.061171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.198698 Printed all double excitations greater than 0.022782 ******************************************************************************* -------------------------- 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= 0.433911 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1632118490 4.4412203297 2 0.2688982930 7.3170947643 3 0.4339107824 11.8073130132 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.851573360270010 @@ 2 2 -7.745886916227198 @@ 2 3 -7.580874426815162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7795 % Double Excitation Contribution : 10.2205 % ||T1||/||T2|| : 2.9638 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 | | 0.879898 | | 2 1 | 2 1 | 2 | | -0.345933 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.129691 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.172399 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.137271 | | 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.129906 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.067163 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.074808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.189504 Printed all double excitations greater than 0.063939 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3958 % Double Excitation Contribution : 9.6042 % ||T1||/||T2|| : 3.0679 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 | | 0.359189 | | 2 1 | 2 1 | 2 | | 0.878332 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076825 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.130238 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.155639 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.154549 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.129172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.190153 Printed all double excitations greater than 0.061981 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6551 % Double Excitation Contribution : 9.3449 % ||T1||/||T2|| : 3.1146 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 | | 0.947674 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.119427 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.165546 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.160635 | | 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.146278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.190426 Printed all double excitations greater than 0.061139 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= 0.433911 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163212 4.441220 2 0.268898 7.317095 3 0.433911 11.807313 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 -7.580874426815162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7795 % Double Excitation Contribution : 10.2205 % ||T1||/||T2|| : 2.9638 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 | | 0.879898 | | 2 1 | 2 1 | 2 | | -0.345933 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.129691 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.172399 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.137271 | | 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.129906 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.067163 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.074808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.189504 Printed all double excitations greater than 0.063939 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3958 % Double Excitation Contribution : 9.6042 % ||T1||/||T2|| : 3.0679 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 | | 0.359189 | | 2 1 | 2 1 | 2 | | 0.878332 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076825 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.130238 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.155639 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.154549 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.129172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.190153 Printed all double excitations greater than 0.061981 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6551 % Double Excitation Contribution : 9.3449 % ||T1||/||T2|| : 3.1146 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 | | 0.947674 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.119427 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.165546 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.160635 | | 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.146278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.190426 Printed all double excitations greater than 0.061139 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= 0.268898 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163212 4.441220 2 0.268898 7.317095 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 -7.745886916227198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7795 % Double Excitation Contribution : 10.2205 % ||T1||/||T2|| : 2.9638 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 | | 0.879898 | | 2 1 | 2 1 | 2 | | -0.345933 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.129691 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.172399 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.137271 | | 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.129906 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.067163 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.074808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.189504 Printed all double excitations greater than 0.063939 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3958 % Double Excitation Contribution : 9.6042 % ||T1||/||T2|| : 3.0679 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 | | 0.359189 | | 2 1 | 2 1 | 2 | | 0.878332 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076825 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.130238 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.155639 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.154549 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.129172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.190153 Printed all double excitations greater than 0.061981 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.163212 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163212 4.441220 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 -7.851573360270010 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7795 % Double Excitation Contribution : 10.2205 % ||T1||/||T2|| : 2.9638 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 | | 0.879898 | | 2 1 | 2 1 | 2 | | -0.345933 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.129691 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.172399 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.137271 | | 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.129906 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.067163 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.074808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.189504 Printed all double excitations greater than 0.063939 ******************************************************************************* -------------------------- 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= 0.392703 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1504567286 4.0941358500 2 0.2620011247 7.1294132683 3 0.3927025737 10.6859806145 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.864328480590007 @@ 2 2 -7.752784084508965 @@ 2 3 -7.622082635484478 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0661 % Double Excitation Contribution (+/-): 0.0000 % / 1.9339 % ||T1||/||T2|| : 7.1210 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 | | 0.875448 | | 2 1 | 2 1 | 2 | | -0.428809 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.055310 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.076157 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.058694 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.059584 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030517 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198057 Printed all double excitations greater than 0.027813 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7655 % Double Excitation Contribution (+/-): 0.0000 % / 2.2345 % ||T1||/||T2|| : 6.6145 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 | | 0.448011 | | 2 1 | 2 1 | 2 | | 0.865743 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031752 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046256 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031953 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.035300 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.057610 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.076665 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.061410 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.058065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.197753 Printed all double excitations greater than 0.029897 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0019 % Double Excitation Contribution (+/-): 0.0000 % / 1.9981 % ||T1||/||T2|| : 7.0034 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 | | -0.205703 | | 2 1 | 3 1 | 3 | | -0.964967 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031263 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030040 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.065037 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.074769 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.058304 | | 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.051180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.197992 Printed all double excitations greater than 0.028271 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= 0.392703 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150457 4.094136 2 0.262001 7.129413 3 0.392703 10.685981 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 -7.622082635484478 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0661 % Double Excitation Contribution (+/-): 0.0000 % / 1.9339 % ||T1||/||T2|| : 7.1210 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 | | 0.875448 | | 2 1 | 2 1 | 2 | | -0.428809 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.055310 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.076157 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.058694 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.059584 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030517 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198057 Printed all double excitations greater than 0.027813 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7655 % Double Excitation Contribution (+/-): 0.0000 % / 2.2345 % ||T1||/||T2|| : 6.6145 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 | | 0.448011 | | 2 1 | 2 1 | 2 | | 0.865743 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031752 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046256 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031953 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.035300 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.057610 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.076665 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.061410 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.058065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.197753 Printed all double excitations greater than 0.029897 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0019 % Double Excitation Contribution (+/-): 0.0000 % / 1.9981 % ||T1||/||T2|| : 7.0034 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 | | -0.205703 | | 2 1 | 3 1 | 3 | | -0.964967 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031263 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030040 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.065037 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.074769 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.058304 | | 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.051180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.197992 Printed all double excitations greater than 0.028271 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= 0.262001 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150457 4.094136 2 0.262001 7.129413 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 -7.752784084508965 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0661 % Double Excitation Contribution (+/-): 0.0000 % / 1.9339 % ||T1||/||T2|| : 7.1210 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 | | 0.875448 | | 2 1 | 2 1 | 2 | | -0.428809 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.055310 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.076157 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.058694 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.059584 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030517 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198057 Printed all double excitations greater than 0.027813 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7655 % Double Excitation Contribution (+/-): 0.0000 % / 2.2345 % ||T1||/||T2|| : 6.6145 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 | | 0.448011 | | 2 1 | 2 1 | 2 | | 0.865743 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031752 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046256 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031953 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.035300 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.057610 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.076665 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.061410 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.058065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.197753 Printed all double excitations greater than 0.029897 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.150457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150457 4.094136 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 -7.864328480590007 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0661 % Double Excitation Contribution (+/-): 0.0000 % / 1.9339 % ||T1||/||T2|| : 7.1210 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 | | 0.875448 | | 2 1 | 2 1 | 2 | | -0.428809 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.055310 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.076157 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.058694 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.059584 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030517 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198057 Printed all double excitations greater than 0.027813 ******************************************************************************* -------------------------- 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= 0.433911 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1632118490 4.4412203297 2 0.2688982930 7.3170947643 3 0.4339107824 11.8073130132 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.851573360270010 @@ 3 2 -7.745886916227199 @@ 3 3 -7.580874426815162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7795 % Double Excitation Contribution : 10.2205 % ||T1||/||T2|| : 2.9638 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 | | 0.879898 | | 3 1 | 2 1 | 2 | | -0.345933 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.129691 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.172399 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.137271 | | 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.129906 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.067163 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.074808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.189504 Printed all double excitations greater than 0.063939 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3958 % Double Excitation Contribution : 9.6042 % ||T1||/||T2|| : 3.0679 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 | | 0.359189 | | 3 1 | 2 1 | 2 | | 0.878332 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076825 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.130238 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.155639 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.154549 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.129172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.190153 Printed all double excitations greater than 0.061981 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6551 % Double Excitation Contribution : 9.3449 % ||T1||/||T2|| : 3.1146 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 | | 0.947674 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.119427 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.165546 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.160635 | | 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.146278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.190426 Printed all double excitations greater than 0.061139 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= 0.433911 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163212 4.441220 2 0.268898 7.317095 3 0.433911 11.807313 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 -7.580874426815162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7795 % Double Excitation Contribution : 10.2205 % ||T1||/||T2|| : 2.9638 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 | | 0.879898 | | 3 1 | 2 1 | 2 | | -0.345933 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.129691 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.172399 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.137271 | | 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.129906 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.067163 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.074808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.189504 Printed all double excitations greater than 0.063939 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3958 % Double Excitation Contribution : 9.6042 % ||T1||/||T2|| : 3.0679 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 | | 0.359189 | | 3 1 | 2 1 | 2 | | 0.878332 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076825 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.130238 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.155639 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.154549 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.129172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.190153 Printed all double excitations greater than 0.061981 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6551 % Double Excitation Contribution : 9.3449 % ||T1||/||T2|| : 3.1146 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 | | 0.947674 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.119427 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.165546 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.160635 | | 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.146278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.190426 Printed all double excitations greater than 0.061139 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= 0.268898 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163212 4.441220 2 0.268898 7.317095 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 -7.745886916227199 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7795 % Double Excitation Contribution : 10.2205 % ||T1||/||T2|| : 2.9638 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 | | 0.879898 | | 3 1 | 2 1 | 2 | | -0.345933 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.129691 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.172399 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.137271 | | 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.129906 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.067163 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.074808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.189504 Printed all double excitations greater than 0.063939 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3958 % Double Excitation Contribution : 9.6042 % ||T1||/||T2|| : 3.0679 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 | | 0.359189 | | 3 1 | 2 1 | 2 | | 0.878332 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076825 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.130238 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.155639 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.154549 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.129172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.190153 Printed all double excitations greater than 0.061981 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.163212 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163212 4.441220 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 -7.851573360270010 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7795 % Double Excitation Contribution : 10.2205 % ||T1||/||T2|| : 2.9638 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 | | 0.879898 | | 3 1 | 2 1 | 2 | | -0.345933 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.129691 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.172399 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.137271 | | 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.129906 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.067163 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.074808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.189504 Printed all double excitations greater than 0.063939 ******************************************************************************* -------------------------- 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= 0.392703 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1504567286 4.0941358500 2 0.2620011247 7.1294132683 3 0.3927025737 10.6859806145 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.864328480590007 @@ 3 2 -7.752784084508966 @@ 3 3 -7.622082635484478 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0661 % Double Excitation Contribution (+/-): 0.0000 % / 1.9339 % ||T1||/||T2|| : 7.1210 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 | | 0.875448 | | 3 1 | 2 1 | 2 | | -0.428809 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.055310 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.076157 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.058694 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.059584 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030517 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198057 Printed all double excitations greater than 0.027813 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7655 % Double Excitation Contribution (+/-): 0.0000 % / 2.2345 % ||T1||/||T2|| : 6.6145 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 | | 0.448011 | | 3 1 | 2 1 | 2 | | 0.865743 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031752 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046256 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031953 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.035300 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.057610 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.076665 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.061410 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.058065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.197753 Printed all double excitations greater than 0.029897 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0019 % Double Excitation Contribution (+/-): 0.0000 % / 1.9981 % ||T1||/||T2|| : 7.0034 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 | | -0.205703 | | 3 1 | 3 1 | 3 | | -0.964967 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031263 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030040 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.065037 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.074769 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.058304 | | 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.051180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.197992 Printed all double excitations greater than 0.028271 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= 0.392703 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150457 4.094136 2 0.262001 7.129413 3 0.392703 10.685981 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 -7.622082635484478 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0661 % Double Excitation Contribution (+/-): 0.0000 % / 1.9339 % ||T1||/||T2|| : 7.1210 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 | | 0.875448 | | 3 1 | 2 1 | 2 | | -0.428809 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.055310 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.076157 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.058694 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.059584 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030517 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198057 Printed all double excitations greater than 0.027813 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7655 % Double Excitation Contribution (+/-): 0.0000 % / 2.2345 % ||T1||/||T2|| : 6.6145 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 | | 0.448011 | | 3 1 | 2 1 | 2 | | 0.865743 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031752 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046256 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031953 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.035300 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.057610 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.076665 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.061410 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.058065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.197753 Printed all double excitations greater than 0.029897 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0019 % Double Excitation Contribution (+/-): 0.0000 % / 1.9981 % ||T1||/||T2|| : 7.0034 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 | | -0.205703 | | 3 1 | 3 1 | 3 | | -0.964967 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031263 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030040 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.065037 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.074769 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.058304 | | 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.051180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.197992 Printed all double excitations greater than 0.028271 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= 0.262001 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150457 4.094136 2 0.262001 7.129413 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 -7.752784084508966 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0661 % Double Excitation Contribution (+/-): 0.0000 % / 1.9339 % ||T1||/||T2|| : 7.1210 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 | | 0.875448 | | 3 1 | 2 1 | 2 | | -0.428809 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.055310 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.076157 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.058694 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.059584 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030517 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198057 Printed all double excitations greater than 0.027813 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7655 % Double Excitation Contribution (+/-): 0.0000 % / 2.2345 % ||T1||/||T2|| : 6.6145 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 | | 0.448011 | | 3 1 | 2 1 | 2 | | 0.865743 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031752 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046256 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031953 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.035300 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.057610 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.076665 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.061410 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.058065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.197753 Printed all double excitations greater than 0.029897 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.150457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150457 4.094136 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 -7.864328480590007 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0661 % Double Excitation Contribution (+/-): 0.0000 % / 1.9339 % ||T1||/||T2|| : 7.1210 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 | | 0.875448 | | 3 1 | 2 1 | 2 | | -0.428809 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.055310 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.076157 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.058694 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.059584 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030517 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198057 Printed all double excitations greater than 0.027813 ******************************************************************************* -------------------------- 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= 0.673340 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4199370566 11.4270685899 2 0.5797300056 15.7752559197 3 0.6733398122 18.3225083332 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.594848152677397 @@ 4 2 -7.435055203657718 @@ 4 3 -7.341445397046399 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9874 % Double Excitation Contribution : 11.0126 % ||T1||/||T2|| : 2.8426 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 | | 0.943331 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.128766 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.167609 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.147391 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.133183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.943331 Printed all double excitations greater than 0.066371 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5863 % Double Excitation Contribution : 99.4137 % ||T1||/||T2|| : 0.0768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.076573 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.618388 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.417387 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.265155 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.417387 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.265155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9366 Printed all single excitations greater than 0.015315 Printed all double excitations greater than 0.199413 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3225 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 | -0.630448 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.303393 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.630452 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.303388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.673340 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419937 11.427069 2 0.579730 15.775256 3 0.673340 18.322508 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 -7.341445397046399 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9874 % Double Excitation Contribution : 11.0126 % ||T1||/||T2|| : 2.8426 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 | | 0.943331 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.128766 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.167609 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.147391 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.133183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.943331 Printed all double excitations greater than 0.066371 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5863 % Double Excitation Contribution : 99.4137 % ||T1||/||T2|| : 0.0768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.076573 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.618388 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.417387 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.265155 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.417387 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.265155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9366 Printed all single excitations greater than 0.015315 Printed all double excitations greater than 0.199413 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3225 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 | -0.630448 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.303393 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.630452 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.303388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.579730 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419937 11.427069 2 0.579730 15.775256 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 -7.435055203657718 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9874 % Double Excitation Contribution : 11.0126 % ||T1||/||T2|| : 2.8426 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 | | 0.943331 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.128766 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.167609 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.147391 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.133183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.943331 Printed all double excitations greater than 0.066371 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5863 % Double Excitation Contribution : 99.4137 % ||T1||/||T2|| : 0.0768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.076573 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.618388 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.417387 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.265155 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.417387 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.265155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9366 Printed all single excitations greater than 0.076573 Printed all double excitations greater than 0.199413 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.419937 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419937 11.427069 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 -7.594848152677396 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9874 % Double Excitation Contribution : 11.0126 % ||T1||/||T2|| : 2.8426 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 | | 0.943331 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.128766 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.167609 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.147391 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.133183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.943331 Printed all double excitations greater than 0.066371 ******************************************************************************* -------------------------- 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= 0.678254 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4205198598 11.4429274728 2 0.5661279729 15.4051257819 3 0.6782544913 18.4562435542 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.594265349435142 @@ 4 2 -7.448657236357747 @@ 4 3 -7.336530717956475 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6367 % Double Excitation Contribution (+/-): 0.0000 % / 2.3633 % ||T1||/||T2|| : 6.4276 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 | | 0.988113 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.068426 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.088402 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.076693 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.069791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.197623 Printed all double excitations greater than 0.030746 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4051 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 | 0.618039 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.423417 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.282432 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.423412 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.282440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 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 : 18.4562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1437 % Double Excitation Contribution (+/-): 0.0000 % / 99.8563 % ||T1||/||T2|| : 0.0379 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 | | 0.037905 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.628665 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.300534 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.628677 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.300521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.007581 Printed all double excitations greater than 0.199856 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= 0.678254 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.420520 11.442927 2 0.566128 15.405126 3 0.678254 18.456244 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 -7.336530717956476 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6367 % Double Excitation Contribution (+/-): 0.0000 % / 2.3633 % ||T1||/||T2|| : 6.4276 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 | | 0.988113 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.068426 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.088402 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.076693 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.069791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.197623 Printed all double excitations greater than 0.030746 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4051 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 | 0.618039 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.423417 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.282432 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.423412 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.282440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 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 : 18.4562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1437 % Double Excitation Contribution (+/-): 0.0000 % / 99.8563 % ||T1||/||T2|| : 0.0379 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 | | 0.037905 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.628665 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.300534 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.628677 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.300521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.007581 Printed all double excitations greater than 0.199856 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= 0.566128 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.420520 11.442927 2 0.566128 15.405126 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 -7.448657236357747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6367 % Double Excitation Contribution (+/-): 0.0000 % / 2.3633 % ||T1||/||T2|| : 6.4276 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 | | 0.988113 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.068426 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.088402 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.076693 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.069791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.197623 Printed all double excitations greater than 0.030746 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4051 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 | 0.618039 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.423417 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.282432 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.423412 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.282440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 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= 0.420520 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.420520 11.442927 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 -7.594265349435142 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6367 % Double Excitation Contribution (+/-): 0.0000 % / 2.3633 % ||T1||/||T2|| : 6.4276 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 | | 0.988113 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.068426 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.088402 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.076693 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.069791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.197623 Printed all double excitations greater than 0.030746 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9836657362 Total MP2 energy: -8.0063540783 Total CC2 energy: -8.0065011007 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1357698 | 3.69448 | 29798.020 | 95.85 | | ^1A1 | 2 | 0.2469922 | 6.72100 | 54208.531 | 97.27 | | ^1A1 | 3 | 0.2801693 | 7.62379 | 61490.045 | 95.54 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1149196 | 3.12712 | 25221.926 | 99.49 | | ^3A1 | 2 | 0.2122798 | 5.77643 | 46590.026 | 99.38 | | ^3A1 | 3 | 0.2804999 | 7.63279 | 61562.620 | 98.97 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1728541 | 4.70360 | 37937.090 | 95.16 | | ^1B1 | 2 | 0.2781193 | 7.56801 | 61040.121 | 95.69 | | ^1B1 | 3 | 0.4446566 | 12.09972 | 97590.834 | 96.52 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1567759 | 4.26609 | 34408.339 | 99.38 | | ^3B1 | 2 | 0.2693320 | 7.32890 | 59111.534 | 99.13 | | ^3B1 | 3 | 0.3994320 | 10.86910 | 87665.200 | 99.34 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1728541 | 4.70360 | 37937.090 | 95.16 | | ^1B2 | 2 | 0.2781193 | 7.56801 | 61040.121 | 95.69 | | ^1B2 | 3 | 0.4446566 | 12.09972 | 97590.834 | 96.52 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1567759 | 4.26609 | 34408.339 | 99.38 | | ^3B2 | 2 | 0.2693320 | 7.32890 | 59111.534 | 99.13 | | ^3B2 | 3 | 0.3994320 | 10.86910 | 87665.200 | 99.34 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4317905 | 11.74962 | 94767.070 | 94.94 | | ^1A2 | 2 | 0.6812879 | 18.53879 | 149525.415 | 0.28 | | ^1A2 | 3 | 0.8158085 | 22.19928 | 179049.270 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4313086 | 11.73650 | 94661.291 | 99.31 | | ^3A2 | 2 | 0.6805088 | 18.51759 | 149354.415 | 0.00 | | ^3A2 | 3 | 0.8158087 | 22.19928 | 179049.311 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8707313320 2 ^1A1 -7.7595088594 3 ^1A1 -7.7263318394 1 ^3A1 -7.8915815490 2 ^3A1 -7.7942213224 3 ^3A1 -7.7260011614 1 ^1B1 -7.8336469999 2 ^1B1 -7.7283818436 3 ^1B1 -7.5618445388 1 ^3B1 -7.8497251728 2 ^3B1 -7.7371691330 3 ^3B1 -7.6070690548 1 ^1B2 -7.8336469999 2 ^1B2 -7.7283818436 3 ^1B2 -7.5618445388 1 ^3B2 -7.8497251728 2 ^3B2 -7.7371691330 3 ^3B2 -7.6070690548 1 ^1A2 -7.5747105556 2 ^1A2 -7.3252131758 3 ^1A2 -7.1906925917 1 ^3A2 -7.5751925201 2 ^3A2 -7.3259923071 3 ^3A2 -7.1906924039 Total SCF energy: -7.9836657362 Total RSTAR energy: -8.0065011007 Total CCSD energy: -8.0147852029 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1261429 | 3.43252 | 27685.162 | 90.28 | | ^1A1 | 2 | 0.2375476 | 6.46400 | 52135.668 | 92.65 | | ^1A1 | 3 | 0.2729316 | 7.42685 | 59901.551 | 90.93 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1119356 | 3.04592 | 24567.031 | 98.70 | | ^3A1 | 2 | 0.2094703 | 5.69998 | 45973.417 | 98.49 | | ^3A1 | 3 | 0.2725820 | 7.41733 | 59824.834 | 97.58 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1632118 | 4.44122 | 35820.858 | 89.78 | | ^1B1 | 2 | 0.2688983 | 7.31709 | 59016.351 | 90.40 | | ^1B1 | 3 | 0.4339108 | 11.80731 | 95232.406 | 90.66 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1504567 | 4.09414 | 33021.433 | 98.07 | | ^3B1 | 2 | 0.2620011 | 7.12941 | 57502.597 | 97.77 | | ^3B1 | 3 | 0.3927026 | 10.68598 | 86188.249 | 98.00 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1632118 | 4.44122 | 35820.858 | 89.78 | | ^1B2 | 2 | 0.2688983 | 7.31709 | 59016.351 | 90.40 | | ^1B2 | 3 | 0.4339108 | 11.80731 | 95232.406 | 90.66 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1504567 | 4.09414 | 33021.433 | 98.07 | | ^3B2 | 2 | 0.2620011 | 7.12941 | 57502.597 | 97.77 | | ^3B2 | 3 | 0.3927026 | 10.68598 | 86188.249 | 98.00 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4199370 | 11.42707 | 92165.528 | 88.99 | | ^1A2 | 2 | 0.5797300 | 15.77526 | 127236.027 | 0.59 | | ^1A2 | 3 | 0.6733398 | 18.32251 | 147781.004 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4205198 | 11.44293 | 92293.438 | 97.64 | | ^3A2 | 2 | 0.5661280 | 15.40513 | 124250.726 | 0.00 | | ^3A2 | 3 | 0.6782545 | 18.45624 | 148859.652 | 0.14 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8886423226 2 ^1A1 -7.7772376176 3 ^1A1 -7.7418536527 1 ^3A1 -7.9028495743 2 ^3A1 -7.8053149007 3 ^3A1 -7.7422031997 1 ^1B1 -7.8515733620 2 ^1B1 -7.7458869181 3 ^1B1 -7.5808744285 1 ^3B1 -7.8643284842 2 ^3B1 -7.7527840885 3 ^3B1 -7.6220826404 1 ^1B2 -7.8515733620 2 ^1B2 -7.7458869181 3 ^1B2 -7.5808744285 1 ^3B2 -7.8643284842 2 ^3B2 -7.7527840885 3 ^3B2 -7.6220826404 1 ^1A2 -7.5948481542 2 ^1A2 -7.4350552039 3 ^1A2 -7.3414453970 1 ^3A2 -7.5942653541 2 ^3A2 -7.4486572364 3 ^3A2 -7.3365307180 Total SCF energy: -7.9836657362 Total RSTAR energy: -8.0147852029 Total CC3 energy: -8.0147852092 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1261429 | 3.43252 | 27685.165 | 90.28 | | ^1A1 | 2 | 0.2375476 | 6.46400 | 52135.669 | 92.65 | | ^1A1 | 3 | 0.2729316 | 7.42685 | 59901.553 | 90.93 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1119356 | 3.04592 | 24567.031 | 98.70 | | ^3A1 | 2 | 0.2094703 | 5.69998 | 45973.420 | 98.49 | | ^3A1 | 3 | 0.2725820 | 7.41733 | 59824.837 | 97.58 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1632118 | 4.44122 | 35820.860 | 89.78 | | ^1B1 | 2 | 0.2688983 | 7.31709 | 59016.353 | 90.40 | | ^1B1 | 3 | 0.4339108 | 11.80731 | 95232.408 | 90.66 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1504567 | 4.09414 | 33021.435 | 98.07 | | ^3B1 | 2 | 0.2620011 | 7.12941 | 57502.600 | 97.77 | | ^3B1 | 3 | 0.3927026 | 10.68598 | 86188.252 | 98.00 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1632118 | 4.44122 | 35820.860 | 89.78 | | ^1B2 | 2 | 0.2688983 | 7.31709 | 59016.353 | 90.40 | | ^1B2 | 3 | 0.4339108 | 11.80731 | 95232.408 | 90.66 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1504567 | 4.09414 | 33021.435 | 98.07 | | ^3B2 | 2 | 0.2620011 | 7.12941 | 57502.600 | 97.77 | | ^3B2 | 3 | 0.3927026 | 10.68598 | 86188.252 | 98.00 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4199371 | 11.42707 | 92165.530 | 88.99 | | ^1A2 | 2 | 0.5797300 | 15.77526 | 127236.028 | 0.59 | | ^1A2 | 3 | 0.6733398 | 18.32251 | 147781.006 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4205199 | 11.44293 | 92293.440 | 97.64 | | ^3A2 | 2 | 0.5661280 | 15.40513 | 124250.727 | 0.00 | | ^3A2 | 3 | 0.6782545 | 18.45624 | 148859.653 | 0.14 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8886423127 2 ^1A1 -7.7772376190 3 ^1A1 -7.7418536510 1 ^3A1 -7.9028495773 2 ^3A1 -7.8053148933 3 ^3A1 -7.7422031950 1 ^1B1 -7.8515733603 2 ^1B1 -7.7458869162 3 ^1B1 -7.5808744268 1 ^3B1 -7.8643284806 2 ^3B1 -7.7527840845 3 ^3B1 -7.6220826355 1 ^1B2 -7.8515733603 2 ^1B2 -7.7458869162 3 ^1B2 -7.5808744268 1 ^3B2 -7.8643284806 2 ^3B2 -7.7527840845 3 ^3B2 -7.6220826355 1 ^1A2 -7.5948481527 2 ^1A2 -7.4350552037 3 ^1A2 -7.3414453970 1 ^3A2 -7.5942653494 2 ^3A2 -7.4486572364 3 ^3A2 -7.3365307180 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 114.165 16.219 Date and time (Linux) : Wed Oct 9 17:22:06 2019 Host name : nazare066.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 minute 54 seconds Total wall time used in DALTON: 16.27 seconds Date and time (Linux) : Wed Oct 9 17:22:06 2019 Host name : nazare066.cluster