************************************************************************ *************** 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 17:18:56 2019 Host name : nazare086.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 1.400 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 3 : 0.00000000 0.00000000 -0.17584557 Isotope 1 1 : 0.00000000 0.00000000 1.22415443 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 -0.1758455750 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2241544250 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 : 0.740848 0.000000 Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 0.740848 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.483673 0.000000 1.000000 0.000000 IC 0.483673 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 1044877.94 MHz ( 34.853377 cm-1) @ Nuclear repulsion energy : 2.142857142857 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 0.69661770 1.77062547 5.90617082 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 5596 ( 25.3% ) HERMIT - Megabytes written: 0.069 Total CPU time used in HERMIT: 0.03 seconds Total wall time used in HERMIT: 0.02 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 4 1 1 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -2.570353 -0.508791 -0.154799 -0.070057 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 17:18:56 2019 Host name : nazare086.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 4 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 20 | 11 4 4 1 @ Number of basis functions 20 | 11 4 4 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 2 | 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 4 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -7.61462462780 7.83D-01 -7.61D+00 2 0 0 0 Virial theorem: -V/T = 1.845377 @ MULPOP Li 0.51; H -0.51; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.65790817253 1.89D-01 -4.33D-02 2 0 0 0 Virial theorem: -V/T = 1.884964 @ MULPOP Li -0.46; H 0.46; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.66423919939 5.53D-02 -6.33D-03 2 0 0 0 Virial theorem: -V/T = 1.892044 @ MULPOP Li -0.69; H 0.69; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -7.66568294894 2.14D-02 -1.44D-03 2 0 0 0 Virial theorem: -V/T = 1.893392 @ MULPOP Li -0.71; H 0.71; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -7.66601524782 4.55D-03 -3.32D-04 2 0 0 0 Virial theorem: -V/T = 1.893821 @ MULPOP Li -0.71; H 0.71; ----------------------------------------------------------------------------- @ 6 -7.66603269488 7.40D-04 -1.74D-05 2 0 0 0 Virial theorem: -V/T = 1.893862 @ MULPOP Li -0.71; H 0.71; ----------------------------------------------------------------------------- @ 7 -7.66603307916 5.96D-05 -3.84D-07 2 0 0 0 Virial theorem: -V/T = 1.893885 @ MULPOP Li -0.71; H 0.71; ----------------------------------------------------------------------------- @ 8 -7.66603308053 6.17D-06 -1.37D-09 2 0 0 0 Virial theorem: -V/T = 1.893885 @ MULPOP Li -0.71; H 0.71; ----------------------------------------------------------------------------- @ 9 -7.66603308054 6.33D-07 -1.04D-11 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.666033080544 6.33D-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 -2.53508266 -0.30816338 0.00493408 0.09019457 0.14082787 0.34859805 0.37401509 0.65364149 0.85221787 1.62854257 3.06711908 2 B1 0.04536411 0.17490518 0.37176611 1.66889364 3 B2 0.04536411 0.17490518 0.37176611 1.66889364 4 A2 0.37401509 E(LUMO) : 0.00493408 au (symmetry 1) - E(HOMO) : -0.30816338 au (symmetry 1) ------------------------------------------ gap : 0.31309746 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.021 0.005 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.666033080544 @ Nuclear repulsion: 2.142857142857 @ Electronic energy: -9.808890223401 @ Final gradient norm: 0.000000633115 Date and time (Linux) : Wed Oct 9 17:18:56 2019 Host name : nazare086.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.9925 0.0284 -0.0425 0.0786 -0.1056 0.0285 -0.0000 2 Li :s 0.0143 0.9050 0.0094 0.2562 -0.6736 0.1653 -0.0000 3 Li :s -0.0096 -0.0585 0.8962 -0.6983 1.4875 0.2313 0.0000 4 Li :pz 0.0128 0.6013 -0.2057 0.5866 0.8639 -0.1232 -0.0000 5 Li :pz 0.0012 -0.0968 -0.4785 -1.0965 -0.3650 0.1424 0.0000 6 Li :dxx 0.0038 -0.0460 -0.0413 -0.0127 -0.1559 -0.3714 -0.5000 7 Li :dyy 0.0038 -0.0460 -0.0413 -0.0127 -0.1559 -0.3714 0.5000 8 Li :dzz 0.0077 0.0165 -0.0041 0.0367 -0.1766 0.4740 0.0000 9 H :s 0.0940 0.9081 -0.2015 0.2138 -0.1304 0.2458 0.0000 10 H :s -0.0977 -0.7823 0.0065 -0.0883 -0.3480 -0.3856 -0.0000 11 H :pz -0.0101 -0.0290 0.0183 -0.0231 0.0481 -0.0276 0.0000 Orbital 8 9 10 11 1 Li :s 0.2584 0.1009 -3.1228 5.5672 2 Li :s 2.0491 0.7037 -8.7935 12.3728 3 Li :s 0.6026 0.3151 1.1003 -1.3959 4 Li :pz -0.6104 -0.0686 -2.7176 3.4328 5 Li :pz 0.2560 -0.2618 0.4599 -0.5577 6 Li :dxx -0.6768 -0.5986 1.1894 -1.6282 7 Li :dyy -0.6768 -0.5986 1.1894 -1.6282 8 Li :dzz -0.9258 -0.5297 0.4046 -0.9768 9 H :s 0.9430 -2.4678 0.1972 -0.4608 10 H :s -0.4679 3.5106 5.1053 -7.0038 11 H :pz 0.0438 0.1250 1.0279 0.7568 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :px 0.0706 1.2772 0.1207 -0.4995 2 Li :px 0.9513 -0.8654 -0.0301 0.2186 3 Li :dxz -0.0552 -0.0858 0.9984 -0.3103 4 H :px 0.0177 -0.0037 -0.0121 1.1239 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :py 0.0706 1.2772 0.1207 -0.4995 2 Li :py 0.9513 -0.8654 -0.0301 0.2186 3 Li :dyz -0.0552 -0.0858 0.9984 -0.3103 4 H :py 0.0177 -0.0037 -0.0121 1.1239 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 1 Li :dxy 1.0000 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 17:18:56 2019 Host name : nazare086.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 18 Number of t2 amplitudes : 246 Total number of amplitudes in ccsd : 264 Iter. 1: Coupled cluster MP2 energy : -7.7002628626885103 Iter. 1: Coupled cluster CC2 energy : -7.7002614632491184 Iter. 2: Coupled cluster CC2 energy : -7.7003808263668807 Iter. 3: Coupled cluster CC2 energy : -7.7003887817907755 Iter. 4: Coupled cluster CC2 energy : -7.7003843731049582 Iter. 5: Coupled cluster CC2 energy : -7.7003850756569978 Iter. 6: Coupled cluster CC2 energy : -7.7003851478980447 Iter. 7: Coupled cluster CC2 energy : -7.7003850796930138 Iter. 8: Coupled cluster CC2 energy : -7.7003850793750566 CC2 energy converged to within 0.10D-07 is -7.700385079375 Final 2-norm of the CC vector function: 7.90229810D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.6660330805 Total MP2 energy: -7.7002628627 Total CC2 energy: -7.7003850794 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 264 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1205960583 3.2815856766 2 0.2403094847 6.5391537161 3 0.2618854762 7.1262663115 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.579789021075147 @@ 1 2 -7.460075594724860 @@ 1 3 -7.438499603187994 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9946 % Double Excitation Contribution : 3.0054 % ||T1||/||T2|| : 5.6810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.903963 | | 1 1 | 3 2 | 12 | | -0.343188 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.072343 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.093971 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.074673 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.057862 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.039545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.196972 Printed all double excitations greater than 0.034672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8926 % Double Excitation Contribution : 3.1074 % ||T1||/||T2|| : 5.5840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.967053 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.047668 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.111076 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.038846 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.053728 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.074755 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.047685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.196868 Printed all double excitations greater than 0.035255 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1125 % Double Excitation Contribution : 3.8875 % ||T1||/||T2|| : 4.9723 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.352007 | | 1 1 | 3 2 | 12 | | 0.908245 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.045644 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.052394 | | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.086948 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.094556 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.074337 | | 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.063071 | | 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.050241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.196074 Printed all double excitations greater than 0.039434 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 510 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0997697855 2.7148739648 2 0.2104022446 5.7253363163 3 0.2605624651 7.0902653474 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.600615293912735 @@ 1 2 -7.489982834780521 @@ 1 3 -7.439822614317028 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5439 % Double Excitation Contribution (+/-): 0.0066 % / 0.4496 % ||T1||/||T2|| : 14.7729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.868170 | | 1 1 | 2 2 | 11 | | -0.353464 | | 1 1 | 3 2 | 12 | | -0.296641 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.030140 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.033503 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.028474 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.022788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199543 Printed all double excitations greater than 0.013507 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3169 % Double Excitation Contribution (+/-): 0.0039 % / 0.6792 % ||T1||/||T2|| : 12.0576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.287172 | | 1 1 | 2 2 | 11 | | 0.893345 | | 1 1 | 3 2 | 12 | | -0.282121 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.051812 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.026177 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.038645 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.027036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.199316 Printed all double excitations greater than 0.016530 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1129 % Double Excitation Contribution (+/-): 0.0062 % / 0.8809 % ||T1||/||T2|| : 10.5703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.378791 | | 1 1 | 3 2 | 12 | | 0.900964 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.039319 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.029501 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.021119 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.044728 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.036239 | | 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.032862 | | 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.022628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.199111 Printed all double excitations greater than 0.018837 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 90 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1697816589 4.6199939527 2 0.2713645780 7.3842057933 3 0.4457222134 12.1287183984 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.530603420452445 @@ 2 2 -7.429020501360935 @@ 2 3 -7.254662866024436 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8514 % Double Excitation Contribution : 4.1486 % ||T1||/||T2|| : 4.8067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.876233 | | 2 1 | 2 2 | 6 | | 0.435993 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.087656 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.103209 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.079117 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.070386 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.049991 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.046306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.195807 Printed all double excitations greater than 0.040736 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3800 % Double Excitation Contribution : 3.6200 % ||T1||/||T2|| : 5.1599 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | -0.431190 | | 2 1 | 2 2 | 6 | | 0.881838 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.048649 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.073099 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.046996 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.066757 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.073081 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.077654 | | 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.050632 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.050008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.196347 Printed all double excitations greater than 0.038053 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0281 % Double Excitation Contribution : 2.9719 % ||T1||/||T2|| : 5.7139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | -0.984794 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.035129 | | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.051630 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.082384 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.060073 | | 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.081497 | | 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.062170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.197006 Printed all double excitations greater than 0.034479 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no.250 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1389852606 3.7819813257 2 0.2555569348 6.9540579394 3 0.4024145430 10.9502567401 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.561399818773709 @@ 2 2 -7.444828144609605 @@ 2 3 -7.297970536416849 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5483 % Double Excitation Contribution (+/-): 0.0043 % / 0.4474 % ||T1||/||T2|| : 14.8456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.773568 | | 2 1 | 2 2 | 6 | | 0.603364 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.022836 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.033544 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.024093 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.027332 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.019786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199548 Printed all double excitations greater than 0.013442 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1174 % Double Excitation Contribution (+/-): 0.0044 % / 0.8782 % ||T1||/||T2|| : 10.5973 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | -0.618515 | | 2 1 | 2 2 | 6 | | 0.766890 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031736 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.042590 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.028503 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.031469 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.021311 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.026336 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034319 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.023314 | | 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.024247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.199115 Printed all double excitations greater than 0.018789 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4509 % Double Excitation Contribution (+/-): 0.0050 % / 0.5441 % ||T1||/||T2|| : 13.4578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 6 | | 0.212648 | | 2 1 | 3 2 | 7 | | -0.971871 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.014967 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.015976 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.031399 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.035690 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.029689 | | 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | 0.026445 | | 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.020745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199450 Printed all double excitations greater than 0.014820 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 90 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1697816589 4.6199939527 2 0.2713645780 7.3842057933 3 0.4457222134 12.1287183984 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.530603420452445 @@ 3 2 -7.429020501360935 @@ 3 3 -7.254662866024436 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8514 % Double Excitation Contribution : 4.1486 % ||T1||/||T2|| : 4.8067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.876233 | | 3 1 | 2 2 | 6 | | 0.435993 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.087656 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.103209 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.079117 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.070386 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.049991 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.046306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.195807 Printed all double excitations greater than 0.040736 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3800 % Double Excitation Contribution : 3.6200 % ||T1||/||T2|| : 5.1599 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | -0.431190 | | 3 1 | 2 2 | 6 | | 0.881838 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.048649 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.073099 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.046996 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.066757 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.073081 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.077654 | | 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.050632 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.050008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.196347 Printed all double excitations greater than 0.038053 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0281 % Double Excitation Contribution : 2.9719 % ||T1||/||T2|| : 5.7139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | -0.984794 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.035129 | | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.051630 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.082384 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.060073 | | 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.081497 | | 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.062170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.197006 Printed all double excitations greater than 0.034479 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no.250 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1389852606 3.7819813257 2 0.2555569348 6.9540579394 3 0.4024145430 10.9502567401 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.561399818773708 @@ 3 2 -7.444828144609605 @@ 3 3 -7.297970536416850 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5483 % Double Excitation Contribution (+/-): 0.0043 % / 0.4474 % ||T1||/||T2|| : 14.8456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.773568 | | 3 1 | 2 2 | 6 | | 0.603364 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.022836 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.033544 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.024093 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.027332 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.019786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199548 Printed all double excitations greater than 0.013442 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1174 % Double Excitation Contribution (+/-): 0.0044 % / 0.8782 % ||T1||/||T2|| : 10.5973 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | -0.618515 | | 3 1 | 2 2 | 6 | | 0.766890 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031736 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.042590 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.028503 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.031469 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.021311 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.026336 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034319 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.023314 | | 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.024247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.199115 Printed all double excitations greater than 0.018789 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4509 % Double Excitation Contribution (+/-): 0.0050 % / 0.5441 % ||T1||/||T2|| : 13.4578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 6 | | 0.212648 | | 3 1 | 3 2 | 7 | | -0.971871 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.014967 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.015976 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.031399 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.035690 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.029689 | | 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | 0.026445 | | 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.020745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199450 Printed all double excitations greater than 0.014820 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 102 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 40 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4252350171 11.5712334301 2 0.7077673623 19.2593296266 3 0.8365960532 22.7649366324 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.275150062264361 @@ 4 2 -6.992617717084818 @@ 4 3 -6.863789026167943 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4301 % Double Excitation Contribution : 4.5699 % ||T1||/||T2|| : 4.5697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.976878 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.051567 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.049882 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.049882 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.064716 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.077988 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.089034 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.089964 | | 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.067808 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.052198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9978 Printed all single excitations greater than 0.195377 Printed all double excitations greater than 0.042755 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2287 % Double Excitation Contribution : 99.7713 % ||T1||/||T2|| : 0.0479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.047823 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.998667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.009565 Printed all double excitations greater than 0.199771 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.707114 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.707100 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no.139 Start vector guessed from diagonal ... selected element no.140 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4212566656 11.4629769778 2 0.7070549784 19.2399446756 3 0.8365989732 22.7650160889 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.279128413806683 @@ 4 2 -6.993330100947552 @@ 4 3 -6.863786106192887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4573 % Double Excitation Contribution (+/-): 0.0045 % / 0.5383 % ||T1||/||T2|| : 13.5372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.997279 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.029235 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.038841 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.032357 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.030702 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.025181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.199457 Printed all double excitations greater than 0.014734 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 1.000000 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0029 % Double Excitation Contribution (+/-): 0.0000 % / 99.9971 % ||T1||/||T2|| : 0.0054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.005400 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.999985 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001080 Printed all double excitations greater than 0.199997 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 18 Number of t2 amplitudes : 246 Total number of amplitudes in ccsd : 264 Iter. 1: Coupled cluster RSTAR energy : -7.7003850793750566 Iter. 1: Coupled cluster CCSD energy : -7.7082950575784519 Iter. 2: Coupled cluster CCSD energy : -7.7117352747922272 Iter. 3: Coupled cluster CCSD energy : -7.7118585416551015 Iter. 4: Coupled cluster CCSD energy : -7.7119169135508203 Iter. 5: Coupled cluster CCSD energy : -7.7119199997870274 Iter. 6: Coupled cluster CCSD energy : -7.7119223849893865 Iter. 7: Coupled cluster CCSD energy : -7.7119254426989139 Iter. 8: Coupled cluster CCSD energy : -7.7119253818475331 Iter. 9: Coupled cluster CCSD energy : -7.7119252781416643 Iter. 10: Coupled cluster CCSD energy : -7.7119251904868333 Iter. 11: Coupled cluster CCSD energy : -7.7119251720998623 Iter. 12: Coupled cluster CCSD energy : -7.7119251771959521 CCSD energy converged to within 0.10D-07 is -7.711925177196 Final 2-norm of the CC vector function: 3.17717445D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.6660330805 Total RSTAR energy: -7.7003850794 Total CCSD energy: -7.7119251772 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 264 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1132123913 3.0806658774 2 0.2306910946 6.2774240091 3 0.2560452333 6.9673452180 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.598712785879424 @@ 1 2 -7.481234082593202 @@ 1 3 -7.455879943912315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6293 % Double Excitation Contribution : 8.3707 % ||T1||/||T2|| : 3.3085 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.878250 | | 1 1 | 3 2 | 12 | | -0.330683 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.109980 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.160504 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.118241 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.096199 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.092919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.191446 Printed all double excitations greater than 0.057864 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6919 % Double Excitation Contribution : 8.3081 % ||T1||/||T2|| : 3.3221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.932181 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.097629 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.164696 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.093973 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.130325 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.110169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.191512 Printed all double excitations greater than 0.057648 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5812 % Double Excitation Contribution : 8.4188 % ||T1||/||T2|| : 3.2982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.349181 | | 1 1 | 3 2 | 12 | | 0.877122 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.062566 | | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.108544 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.067852 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.141036 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.111800 | | 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.104124 | | 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.097350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.191396 Printed all double excitations greater than 0.058030 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 510 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0992637899 2.7011051255 2 0.2064655863 5.6182143939 3 0.2546567679 6.9295631519 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.612661387281666 @@ 1 2 -7.505459590934186 @@ 1 3 -7.457268409337625 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8529 % Double Excitation Contribution (+/-): 0.0074 % / 1.1396 % ||T1||/||T2|| : 9.2833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.875010 | | 1 1 | 2 2 | 11 | | -0.326920 | | 1 1 | 3 2 | 12 | | -0.302534 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.049588 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.047778 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.048508 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.042233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198850 Printed all double excitations greater than 0.021420 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1775 % Double Excitation Contribution (+/-): 0.0030 % / 1.8195 % ||T1||/||T2|| : 7.3396 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.241356 | | 1 1 | 2 2 | 11 | | 0.905019 | | 1 1 | 3 2 | 12 | | -0.272074 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.081179 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044519 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.055832 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.051976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198169 Printed all double excitations greater than 0.027000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7522 % Double Excitation Contribution (+/-): 0.0059 % / 2.2419 % ||T1||/||T2|| : 6.5946 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.374702 | | 1 1 | 3 2 | 12 | | 0.893916 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.048091 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.057663 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.031952 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.070982 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.055145 | | 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.053566 | | 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.048088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.197739 Printed all double excitations greater than 0.029985 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1606297928 4.3709590074 2 0.2646714514 7.2020765545 3 0.4347719845 11.8307475152 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.551295384396758 @@ 2 2 -7.447253725755921 @@ 2 3 -7.277153192651017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9824 % Double Excitation Contribution : 10.0176 % ||T1||/||T2|| : 2.9971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.844818 | | 2 1 | 2 2 | 6 | | 0.430208 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.123611 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.152603 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.110491 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.111898 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.105164 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.074373 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.076590 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.068656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.189718 Printed all double excitations greater than 0.063301 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1523 % Double Excitation Contribution : 8.8477 % ||T1||/||T2|| : 3.2097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | -0.431958 | | 2 1 | 2 2 | 6 | | 0.851354 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.086035 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.074230 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.118836 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.129846 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.117209 | | 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.088342 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.097198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.190947 Printed all double excitations greater than 0.059490 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5585 % Double Excitation Contribution : 9.4415 % ||T1||/||T2|| : 3.0970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | -0.950594 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.113299 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.170116 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.105737 | | 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.138410 | | 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.128584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.190324 Printed all double excitations greater than 0.061454 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1365127957 3.7147021332 2 0.2502130337 6.8086429935 3 0.3965986198 10.7919974193 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.575412381501094 @@ 2 2 -7.461712143528988 @@ 2 3 -7.315326557441091 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4444 % Double Excitation Contribution (+/-): 0.0043 % / 1.5513 % ||T1||/||T2|| : 7.9552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.782927 | | 2 1 | 2 2 | 6 | | 0.585134 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.044932 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060093 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.041425 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.047007 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.042154 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.025368 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.033910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198438 Printed all double excitations greater than 0.024945 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8166 % Double Excitation Contribution (+/-): 0.0037 % / 2.1797 % ||T1||/||T2|| : 6.6933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | -0.589506 | | 2 1 | 2 2 | 6 | | 0.781924 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.043776 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.056949 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.039851 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047711 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.043768 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.045756 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.059608 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039371 | | 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.041392 | | 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.035238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.197805 Printed all double excitations greater than 0.029553 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0119 % Double Excitation Contribution (+/-): 0.0048 % / 1.9833 % ||T1||/||T2|| : 7.0214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | -0.968893 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.067945 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.072622 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050507 | | 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | 0.047947 | | 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.046531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198002 Printed all double excitations greater than 0.028200 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1606297928 4.3709590074 2 0.2646714514 7.2020765545 3 0.4347719845 11.8307475152 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.551295384396754 @@ 3 2 -7.447253725755923 @@ 3 3 -7.277153192651017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9824 % Double Excitation Contribution : 10.0176 % ||T1||/||T2|| : 2.9971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.844818 | | 3 1 | 2 2 | 6 | | 0.430208 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.123611 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.152603 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.110491 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.111898 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.105164 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.074373 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.076590 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.068656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.189718 Printed all double excitations greater than 0.063301 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1523 % Double Excitation Contribution : 8.8477 % ||T1||/||T2|| : 3.2097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | -0.431958 | | 3 1 | 2 2 | 6 | | 0.851354 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.086035 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.074230 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.118836 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.129846 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.117209 | | 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.088342 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.097198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.190947 Printed all double excitations greater than 0.059490 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5585 % Double Excitation Contribution : 9.4415 % ||T1||/||T2|| : 3.0970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | -0.950594 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.113299 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.170116 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.105737 | | 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.138410 | | 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.128584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.190324 Printed all double excitations greater than 0.061454 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1365127957 3.7147021332 2 0.2502130337 6.8086429935 3 0.3965986198 10.7919974193 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.575412381501094 @@ 3 2 -7.461712143528987 @@ 3 3 -7.315326557441090 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4444 % Double Excitation Contribution (+/-): 0.0043 % / 1.5513 % ||T1||/||T2|| : 7.9552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.782927 | | 3 1 | 2 2 | 6 | | 0.585134 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.044932 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060093 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.041425 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.047007 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.042154 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.025368 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.033910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198438 Printed all double excitations greater than 0.024945 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8166 % Double Excitation Contribution (+/-): 0.0037 % / 2.1797 % ||T1||/||T2|| : 6.6933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | -0.589506 | | 3 1 | 2 2 | 6 | | 0.781924 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.043776 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.056949 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.039851 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047711 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.043768 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.045756 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.059608 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039371 | | 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.041392 | | 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.035238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.197805 Printed all double excitations greater than 0.029553 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0119 % Double Excitation Contribution (+/-): 0.0048 % / 1.9833 % ||T1||/||T2|| : 7.0214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | -0.968893 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.067945 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.072622 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050507 | | 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | 0.047947 | | 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.046531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198002 Printed all double excitations greater than 0.028200 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 102 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4087453735 11.1225274026 2 0.5339031846 14.5282446882 3 0.6447802414 17.5453628809 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.303179803686541 @@ 4 2 -7.178021992554796 @@ 4 3 -7.067144935754251 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8168 % Double Excitation Contribution : 15.1832 % ||T1||/||T2|| : 2.3635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.920956 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.089032 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.119613 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.119613 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.154657 | | 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.086130 | | 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.086130 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.107168 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.141673 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.103175 | | 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.106547 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.097691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.184192 Printed all double excitations greater than 0.077931 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.6821 % Double Excitation Contribution : 95.3179 % ||T1||/||T2|| : 0.2216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.216377 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.425809 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.459302 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.459302 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.401534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9007 Printed all single excitations greater than 0.043276 Printed all double excitations greater than 0.195262 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.658441 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.235616 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.658441 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.235616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4133560598 11.2479905592 2 0.5091739794 13.8553287836 3 0.6496901750 17.6789689696 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.298569117380396 @@ 4 2 -7.202751197779556 @@ 4 3 -7.062235002188059 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8867 % Double Excitation Contribution (+/-): 0.0040 % / 2.1093 % ||T1||/||T2|| : 6.8058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.989375 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.063274 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.079821 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.058127 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.056966 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.055020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.197875 Printed all double excitations greater than 0.029074 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0115 % / 99.9885 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.415685 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.470485 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.470487 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.467407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9132 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 : 17.6790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3147 % Double Excitation Contribution (+/-): 0.0052 % / 99.6800 % ||T1||/||T2|| : 0.0562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.056102 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.656368 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.232338 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.656368 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.232364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.011220 Printed all double excitations greater than 0.199685 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 18 Number of t2 amplitudes : 246 Total number of amplitudes in ccsd : 264 Iter. 1: Coupled cluster RSTAR energy : -7.7119251771959521 Iter. 1: Coupled cluster CC3 energy : -7.7120002133078129 Iter. 2: Coupled cluster CC3 energy : -7.7120169204368523 Iter. 3: Coupled cluster CC3 energy : -7.7120231207290315 Iter. 4: Coupled cluster CC3 energy : -7.7120238548702753 Iter. 5: Coupled cluster CC3 energy : -7.7120238479093022 CC3 energy converged to within 0.10D-07 is -7.712023847909 Final 2-norm of the CC vector function: 4.49590780D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.6660330805 Total RSTAR energy: -7.7119251772 Total CC3 energy: -7.7120238479 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 264 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.256045 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1129115962 3.0724808265 2 0.2305500948 6.2735872086 3 0.2559405431 6.9644964539 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.599112251689070 @@ 1 2 -7.481473753134058 @@ 1 3 -7.456083304782519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4526 % Double Excitation Contribution : 8.5474 % ||T1||/||T2|| : 3.2710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.877180 | | 1 1 | 3 2 | 12 | | -0.330324 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.111601 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.162641 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.119500 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.096392 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.093291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.191262 Printed all double excitations greater than 0.058472 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5662 % Double Excitation Contribution : 8.4338 % ||T1||/||T2|| : 3.2950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.931235 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.099019 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.166262 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.094742 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.130857 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.110584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.191380 Printed all double excitations greater than 0.058082 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4349 % Double Excitation Contribution : 8.5651 % ||T1||/||T2|| : 3.2673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.349299 | | 1 1 | 3 2 | 12 | | 0.876483 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.063409 | | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.110040 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.068360 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.142590 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.112959 | | 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.104481 | | 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.097609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.191243 Printed all double excitations greater than 0.058532 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= 0.255941 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.112912 3.072481 2 0.230550 6.273587 3 0.255941 6.964497 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 -7.456083302085741 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4526 % Double Excitation Contribution : 8.5474 % ||T1||/||T2|| : 3.2710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.877180 | | 1 1 | 3 2 | 12 | | -0.330324 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.111601 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.162641 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.119500 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.096392 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.093291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.191262 Printed all double excitations greater than 0.058472 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5662 % Double Excitation Contribution : 8.4338 % ||T1||/||T2|| : 3.2950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.931235 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.099019 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.166262 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.094742 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.130857 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.110584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.191380 Printed all double excitations greater than 0.058082 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4349 % Double Excitation Contribution : 8.5651 % ||T1||/||T2|| : 3.2673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.349299 | | 1 1 | 3 2 | 12 | | 0.876483 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.063409 | | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.110040 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.068360 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.142590 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.112959 | | 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.104481 | | 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.097609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.191243 Printed all double excitations greater than 0.058532 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= 0.230550 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.112913 3.072514 2 0.230550 6.273596 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 -7.481473412067155 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4526 % Double Excitation Contribution : 8.5474 % ||T1||/||T2|| : 3.2710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.877181 | | 1 1 | 3 2 | 12 | | -0.330325 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.111601 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.162640 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.119500 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.096393 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.093291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.191262 Printed all double excitations greater than 0.058472 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5661 % Double Excitation Contribution : 8.4339 % ||T1||/||T2|| : 3.2950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.931236 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.099020 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.166263 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.094743 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.130857 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.110584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.191380 Printed all double excitations greater than 0.058082 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.112913 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.112921 3.072748 Converged root to diff. -0.000009 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.599102444452575 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4569 % Double Excitation Contribution : 8.5431 % ||T1||/||T2|| : 3.2719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.877207 | | 1 1 | 3 2 | 12 | | -0.330327 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.111538 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.162589 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.119475 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.096391 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.093295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.191266 Printed all double excitations greater than 0.058457 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 510 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.254657 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0992782267 2.7014979716 2 0.2064615836 5.6181054750 3 0.2545580427 6.9268767047 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.612745621167088 @@ 1 2 -7.505562264344610 @@ 1 3 -7.457465805169161 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8322 % Double Excitation Contribution (+/-): 0.0077 % / 1.1601 % ||T1||/||T2|| : 9.1994 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.874947 | | 1 1 | 2 2 | 11 | | -0.326409 | | 1 1 | 3 2 | 12 | | -0.302985 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.050220 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.048321 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.048804 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.042315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198829 Printed all double excitations greater than 0.021613 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1450 % Double Excitation Contribution (+/-): 0.0032 % / 1.8518 % ||T1||/||T2|| : 7.2738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.240614 | | 1 1 | 2 2 | 11 | | 0.905169 | | 1 1 | 3 2 | 12 | | -0.271523 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.082314 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.027426 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044885 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.056001 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.052178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198136 Printed all double excitations greater than 0.027240 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7078 % Double Excitation Contribution (+/-): 0.0061 % / 2.2861 % ||T1||/||T2|| : 6.5289 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.374822 | | 1 1 | 3 2 | 12 | | 0.893614 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.048613 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.058666 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.032165 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.071865 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.055759 | | 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.053804 | | 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.048258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.197695 Printed all double excitations greater than 0.030280 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= 0.254558 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.099278 2.701498 2 0.206462 5.618105 3 0.254558 6.926877 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 -7.457465808087743 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8322 % Double Excitation Contribution (+/-): 0.0077 % / 1.1601 % ||T1||/||T2|| : 9.1994 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.874947 | | 1 1 | 2 2 | 11 | | -0.326409 | | 1 1 | 3 2 | 12 | | -0.302985 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.050220 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.048321 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.048804 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.042315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198829 Printed all double excitations greater than 0.021613 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1450 % Double Excitation Contribution (+/-): 0.0032 % / 1.8518 % ||T1||/||T2|| : 7.2738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.240614 | | 1 1 | 2 2 | 11 | | 0.905169 | | 1 1 | 3 2 | 12 | | -0.271523 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.082314 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.027426 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044885 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.056001 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.052178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198136 Printed all double excitations greater than 0.027240 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7078 % Double Excitation Contribution (+/-): 0.0061 % / 2.2861 % ||T1||/||T2|| : 6.5289 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.374822 | | 1 1 | 3 2 | 12 | | 0.893614 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.048613 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.058666 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.032165 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.071865 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.055759 | | 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.053804 | | 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.048258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.197695 Printed all double excitations greater than 0.030280 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= 0.206462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.099277 2.701456 2 0.206460 5.618073 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.505563464532111 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8322 % Double Excitation Contribution (+/-): 0.0077 % / 1.1601 % ||T1||/||T2|| : 9.1994 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.874947 | | 1 1 | 2 2 | 11 | | -0.326407 | | 1 1 | 3 2 | 12 | | -0.302986 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.050220 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.048321 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.048804 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.042315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198829 Printed all double excitations greater than 0.021613 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1450 % Double Excitation Contribution (+/-): 0.0032 % / 1.8518 % ||T1||/||T2|| : 7.2738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.240608 | | 1 1 | 2 2 | 11 | | 0.905170 | | 1 1 | 3 2 | 12 | | -0.271521 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.082313 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.027426 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044885 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.056001 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.052178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198136 Printed all double excitations greater than 0.027240 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.099277 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.099273 2.701365 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.612750507099792 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8322 % Double Excitation Contribution (+/-): 0.0077 % / 1.1601 % ||T1||/||T2|| : 9.1994 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.874947 | | 1 1 | 2 2 | 11 | | -0.326407 | | 1 1 | 3 2 | 12 | | -0.302986 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.050220 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.048321 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.048804 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.042315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198829 Printed all double excitations greater than 0.021613 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.434772 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1604133451 4.3650691650 2 0.2645028651 7.1974890859 3 0.4346489269 11.8273989459 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.551610502841460 @@ 2 2 -7.447520982845802 @@ 2 3 -7.277374921025261 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8051 % Double Excitation Contribution : 10.1949 % ||T1||/||T2|| : 2.9680 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.843554 | | 2 1 | 2 2 | 6 | | 0.430622 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.125369 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.154159 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.111332 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.112143 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.105383 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.075712 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.077737 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.069248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.189531 Printed all double excitations greater than 0.063859 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9946 % Double Excitation Contribution : 9.0054 % ||T1||/||T2|| : 3.1787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | -0.432672 | | 2 1 | 2 2 | 6 | | 0.850063 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.087020 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.074756 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.120753 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.131255 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.118075 | | 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.088500 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.097357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.190782 Printed all double excitations greater than 0.060018 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3914 % Double Excitation Contribution : 9.6086 % ||T1||/||T2|| : 3.0671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | -0.949703 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.115163 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.172222 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.106682 | | 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.138863 | | 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.128971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.190149 Printed all double excitations greater than 0.061996 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= 0.434649 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160413 4.365069 2 0.264503 7.197489 3 0.434649 11.827399 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 -7.277374917057288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8051 % Double Excitation Contribution : 10.1949 % ||T1||/||T2|| : 2.9680 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.843554 | | 2 1 | 2 2 | 6 | | 0.430622 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.125369 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.154159 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.111332 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.112143 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.105383 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.075712 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.077737 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.069248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.189531 Printed all double excitations greater than 0.063859 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9946 % Double Excitation Contribution : 9.0054 % ||T1||/||T2|| : 3.1787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | -0.432672 | | 2 1 | 2 2 | 6 | | 0.850063 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.087020 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.074756 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.120753 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.131255 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.118075 | | 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.088500 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.097357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.190782 Printed all double excitations greater than 0.060018 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3914 % Double Excitation Contribution : 9.6086 % ||T1||/||T2|| : 3.0671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | -0.949703 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.115163 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.172222 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.106682 | | 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.138863 | | 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.128971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.190149 Printed all double excitations greater than 0.061996 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= 0.264503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160421 4.365290 2 0.264509 7.197665 Converged root to diff. -0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.447514507844151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8106 % Double Excitation Contribution : 10.1894 % ||T1||/||T2|| : 2.9689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.843592 | | 2 1 | 2 2 | 6 | | 0.430612 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.125301 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.154103 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.111307 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.112140 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.105393 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.075674 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.077695 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.069232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.189537 Printed all double excitations greater than 0.063842 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9992 % Double Excitation Contribution : 9.0008 % ||T1||/||T2|| : 3.1796 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | -0.432655 | | 2 1 | 2 2 | 6 | | 0.850099 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.086991 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.074732 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.120708 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.131198 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.118044 | | 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.088498 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.097369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.190787 Printed all double excitations greater than 0.060003 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.160421 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160427 4.365428 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.551597311696883 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8106 % Double Excitation Contribution : 10.1894 % ||T1||/||T2|| : 2.9689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.843592 | | 2 1 | 2 2 | 6 | | 0.430612 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.125301 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.154103 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.111307 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.112140 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.105393 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.075674 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.077695 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.069232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.189537 Printed all double excitations greater than 0.063842 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.396599 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1364493400 3.7129754159 2 0.2501232174 6.8061989690 3 0.3964871810 10.7889650167 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.575574507910051 @@ 2 2 -7.461900630492287 @@ 2 3 -7.315536666900968 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4132 % Double Excitation Contribution (+/-): 0.0044 % / 1.5824 % ||T1||/||T2|| : 7.8752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.782611 | | 2 1 | 2 2 | 6 | | 0.585305 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.045663 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060804 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.041849 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.047194 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.042295 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.025906 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198407 Printed all double excitations greater than 0.025194 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7765 % Double Excitation Contribution (+/-): 0.0039 % / 2.2197 % ||T1||/||T2|| : 6.6313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | -0.589391 | | 2 1 | 2 2 | 6 | | 0.781774 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.044487 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.057606 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.040243 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047916 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.043934 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.046409 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060259 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039753 | | 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.041534 | | 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.035357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.197764 Printed all double excitations greater than 0.029823 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9644 % Double Excitation Contribution (+/-): 0.0050 % / 2.0307 % ||T1||/||T2|| : 6.9372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | -0.968700 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.069243 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.073520 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050955 | | 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | 0.048105 | | 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.046755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.197954 Printed all double excitations greater than 0.028535 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= 0.396487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136449 3.712975 2 0.250123 6.806199 3 0.396487 10.788965 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 -7.315536669257177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4132 % Double Excitation Contribution (+/-): 0.0044 % / 1.5824 % ||T1||/||T2|| : 7.8752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.782611 | | 2 1 | 2 2 | 6 | | 0.585305 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.045663 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060804 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.041849 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.047194 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.042295 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.025906 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198407 Printed all double excitations greater than 0.025194 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7765 % Double Excitation Contribution (+/-): 0.0039 % / 2.2197 % ||T1||/||T2|| : 6.6313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | -0.589391 | | 2 1 | 2 2 | 6 | | 0.781774 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.044487 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.057606 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.040243 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047916 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.043934 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.046409 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060259 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039753 | | 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.041534 | | 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.035357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.197764 Printed all double excitations greater than 0.029823 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9644 % Double Excitation Contribution (+/-): 0.0050 % / 2.0307 % ||T1||/||T2|| : 6.9372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | -0.968700 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.069243 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.073520 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050955 | | 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | 0.048105 | | 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.046755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.197954 Printed all double excitations greater than 0.028535 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= 0.250123 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136447 3.712908 2 0.250120 6.806107 Converged root to diff. 0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.461904015539016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4132 % Double Excitation Contribution (+/-): 0.0044 % / 1.5824 % ||T1||/||T2|| : 7.8752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.782621 | | 2 1 | 2 2 | 6 | | 0.585292 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.045664 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060805 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.041849 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.047195 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.042296 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.025906 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198407 Printed all double excitations greater than 0.025194 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7765 % Double Excitation Contribution (+/-): 0.0039 % / 2.2197 % ||T1||/||T2|| : 6.6313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | -0.589377 | | 2 1 | 2 2 | 6 | | 0.781785 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.044486 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.057605 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.040242 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047915 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.043934 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.046410 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060259 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039754 | | 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.041534 | | 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.035358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.197764 Printed all double excitations greater than 0.029823 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136447 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136445 3.712861 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.575578719120889 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4132 % Double Excitation Contribution (+/-): 0.0044 % / 1.5824 % ||T1||/||T2|| : 7.8752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.782621 | | 2 1 | 2 2 | 6 | | 0.585292 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.045664 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060805 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.041849 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.047195 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.042296 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.025906 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198407 Printed all double excitations greater than 0.025194 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.434772 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1604133451 4.3650691650 2 0.2645028651 7.1974890859 3 0.4346489269 11.8273989459 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.551610502841459 @@ 3 2 -7.447520982845803 @@ 3 3 -7.277374921025262 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8051 % Double Excitation Contribution : 10.1949 % ||T1||/||T2|| : 2.9680 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.843554 | | 3 1 | 2 2 | 6 | | 0.430622 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.125369 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.154159 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.111332 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.112143 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.105383 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.075712 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.077737 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.069248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.189531 Printed all double excitations greater than 0.063859 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9946 % Double Excitation Contribution : 9.0054 % ||T1||/||T2|| : 3.1787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | -0.432672 | | 3 1 | 2 2 | 6 | | 0.850063 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.087020 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.074756 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.120753 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.131255 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.118075 | | 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.088500 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.097357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.190782 Printed all double excitations greater than 0.060018 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3914 % Double Excitation Contribution : 9.6086 % ||T1||/||T2|| : 3.0671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | -0.949703 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.115163 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.172222 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.106682 | | 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.138863 | | 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.128971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.190149 Printed all double excitations greater than 0.061996 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= 0.434649 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160413 4.365069 2 0.264503 7.197489 3 0.434649 11.827399 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 -7.277374917057287 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8051 % Double Excitation Contribution : 10.1949 % ||T1||/||T2|| : 2.9680 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.843554 | | 3 1 | 2 2 | 6 | | 0.430622 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.125369 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.154159 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.111332 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.112143 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.105383 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.075712 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.077737 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.069248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.189531 Printed all double excitations greater than 0.063859 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9946 % Double Excitation Contribution : 9.0054 % ||T1||/||T2|| : 3.1787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | -0.432672 | | 3 1 | 2 2 | 6 | | 0.850063 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.087020 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.074756 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.120753 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.131255 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.118075 | | 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.088500 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.097357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.190782 Printed all double excitations greater than 0.060018 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3914 % Double Excitation Contribution : 9.6086 % ||T1||/||T2|| : 3.0671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | -0.949703 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.115163 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.172222 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.106682 | | 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.138863 | | 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.128971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.190149 Printed all double excitations greater than 0.061996 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= 0.264503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160421 4.365290 2 0.264509 7.197665 Converged root to diff. -0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.447514507844152 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8106 % Double Excitation Contribution : 10.1894 % ||T1||/||T2|| : 2.9689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.843592 | | 3 1 | 2 2 | 6 | | 0.430612 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.125301 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.154103 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.111307 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.112140 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.105393 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.075674 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.077695 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.069232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.189537 Printed all double excitations greater than 0.063842 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9992 % Double Excitation Contribution : 9.0008 % ||T1||/||T2|| : 3.1796 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | -0.432655 | | 3 1 | 2 2 | 6 | | 0.850099 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.086991 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.074732 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.120708 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.131198 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.118044 | | 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.088498 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.097369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.190787 Printed all double excitations greater than 0.060003 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.160421 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160427 4.365428 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.551597311696882 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8106 % Double Excitation Contribution : 10.1894 % ||T1||/||T2|| : 2.9689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.843592 | | 3 1 | 2 2 | 6 | | 0.430612 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.125301 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.154103 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.111307 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.112140 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.105393 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.075674 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.077695 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.069232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.189537 Printed all double excitations greater than 0.063842 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.396599 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1364493400 3.7129754159 2 0.2501232174 6.8061989690 3 0.3964871810 10.7889650167 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.575574507910051 @@ 3 2 -7.461900630492288 @@ 3 3 -7.315536666900968 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4132 % Double Excitation Contribution (+/-): 0.0044 % / 1.5824 % ||T1||/||T2|| : 7.8752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.782611 | | 3 1 | 2 2 | 6 | | 0.585305 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.045663 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060804 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.041849 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.047194 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.042295 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.025906 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198407 Printed all double excitations greater than 0.025194 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7765 % Double Excitation Contribution (+/-): 0.0039 % / 2.2197 % ||T1||/||T2|| : 6.6313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | -0.589391 | | 3 1 | 2 2 | 6 | | 0.781774 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.044487 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.057606 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.040243 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047916 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.043934 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.046409 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060259 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039753 | | 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.041534 | | 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.035357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.197764 Printed all double excitations greater than 0.029823 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9644 % Double Excitation Contribution (+/-): 0.0050 % / 2.0307 % ||T1||/||T2|| : 6.9372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | -0.968700 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.069243 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.073520 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050955 | | 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | 0.048105 | | 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.046755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.197954 Printed all double excitations greater than 0.028535 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= 0.396487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136449 3.712975 2 0.250123 6.806199 3 0.396487 10.788965 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 -7.315536669257177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4132 % Double Excitation Contribution (+/-): 0.0044 % / 1.5824 % ||T1||/||T2|| : 7.8752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.782611 | | 3 1 | 2 2 | 6 | | 0.585305 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.045663 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060804 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.041849 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.047194 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.042295 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.025906 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198407 Printed all double excitations greater than 0.025194 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7765 % Double Excitation Contribution (+/-): 0.0039 % / 2.2197 % ||T1||/||T2|| : 6.6313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | -0.589391 | | 3 1 | 2 2 | 6 | | 0.781774 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.044487 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.057606 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.040243 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047916 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.043934 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.046409 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060259 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039753 | | 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.041534 | | 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.035357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.197764 Printed all double excitations greater than 0.029823 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9644 % Double Excitation Contribution (+/-): 0.0050 % / 2.0307 % ||T1||/||T2|| : 6.9372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | -0.968700 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.069243 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.073520 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050955 | | 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | 0.048105 | | 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.046755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.197954 Printed all double excitations greater than 0.028535 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= 0.250123 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136447 3.712908 2 0.250120 6.806107 Converged root to diff. 0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.461904015539017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4132 % Double Excitation Contribution (+/-): 0.0044 % / 1.5824 % ||T1||/||T2|| : 7.8752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.782621 | | 3 1 | 2 2 | 6 | | 0.585292 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.045664 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060805 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.041849 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.047195 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.042296 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.025906 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198407 Printed all double excitations greater than 0.025194 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7765 % Double Excitation Contribution (+/-): 0.0039 % / 2.2197 % ||T1||/||T2|| : 6.6313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | -0.589377 | | 3 1 | 2 2 | 6 | | 0.781785 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.044486 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.057605 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.040242 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047915 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.043934 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.046410 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060259 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039754 | | 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.041534 | | 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.035358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.197764 Printed all double excitations greater than 0.029823 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136447 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136445 3.712861 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.575578719120889 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4132 % Double Excitation Contribution (+/-): 0.0044 % / 1.5824 % ||T1||/||T2|| : 7.8752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.782621 | | 3 1 | 2 2 | 6 | | 0.585292 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.045664 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060805 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.041849 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.047195 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.042296 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.025906 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198407 Printed all double excitations greater than 0.025194 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 102 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.644780 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4081664923 11.1067752436 2 0.5271002953 14.3431286522 3 0.6375904735 17.3497193443 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.303857355611127 @@ 4 2 -7.184923552622449 @@ 4 3 -7.074433374362197 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.1530 % Double Excitation Contribution : 15.8470 % ||T1||/||T2|| : 2.3044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.917345 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.094255 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.125548 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.125548 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.160397 | | 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.088280 | | 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.088280 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.106856 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.141687 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.102507 | | 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.106181 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.096922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.183470 Printed all double excitations greater than 0.079617 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.1469 % Double Excitation Contribution : 94.8531 % ||T1||/||T2|| : 0.2329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.226865 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.427156 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.458767 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.458767 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.398565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9021 Printed all single excitations greater than 0.045374 Printed all double excitations greater than 0.194785 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.659814 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.232074 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.659814 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.232074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 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= 0.637590 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.408168 11.106803 2 0.527112 14.343446 3 0.637603 17.350058 Converged root to diff. -0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.074420942844219 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.1539 % Double Excitation Contribution : 15.8461 % ||T1||/||T2|| : 2.3045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.917350 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.094245 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.125537 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.125537 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.160388 | | 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.088277 | | 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.088277 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.106860 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.141690 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.102510 | | 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.106182 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.096923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.183471 Printed all double excitations greater than 0.079614 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.1460 % Double Excitation Contribution : 94.8540 % ||T1||/||T2|| : 0.2329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.226844 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.427158 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.458770 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.458770 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.398569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9021 Printed all single excitations greater than 0.045370 Printed all double excitations greater than 0.194786 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.659814 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.232084 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.659814 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.232084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 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= 0.527112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.408183 11.107214 2 0.527286 14.348169 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= 0.527286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.408183 11.107214 2 0.527285 14.348162 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.184738598384947 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.1707 % Double Excitation Contribution : 15.8293 % ||T1||/||T2|| : 2.3060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.917442 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.094088 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.125375 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.125375 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.160256 | | 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.088229 | | 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.088229 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.106874 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.141704 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.102506 | | 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.106203 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.096972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.183489 Printed all double excitations greater than 0.079572 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.1328 % Double Excitation Contribution : 94.8672 % ||T1||/||T2|| : 0.2326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.226554 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.427179 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.458809 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.458809 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.398607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9021 Printed all single excitations greater than 0.045311 Printed all double excitations greater than 0.194800 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.408183 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.408198 11.107629 Converged root to diff. -0.000015 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.303825974636322 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.1790 % Double Excitation Contribution : 15.8210 % ||T1||/||T2|| : 2.3067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.917487 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.094027 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.125320 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.125320 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.160216 | | 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.088215 | | 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.088215 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.106834 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.141670 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.102479 | | 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.106206 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.096980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.183498 Printed all double excitations greater than 0.079551 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.649690 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4132640941 11.2454880458 2 0.5021576627 13.6644050924 3 0.6425091340 17.4835629028 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.298759753770968 @@ 4 2 -7.209866185256973 @@ 4 3 -7.069514713943258 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8423 % Double Excitation Contribution (+/-): 0.0041 % / 2.1536 % ||T1||/||T2|| : 6.7338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.989150 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.064381 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.080830 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.058720 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.057167 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.055184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.197830 Printed all double excitations greater than 0.029379 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0115 % / 99.9885 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.418169 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.471777 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.471777 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.467149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9156 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 : 17.4836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3217 % Double Excitation Contribution (+/-): 0.0054 % / 99.6728 % ||T1||/||T2|| : 0.0568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.056722 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.657718 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.228761 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.657723 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.228766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.011344 Printed all double excitations greater than 0.199678 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= 0.642509 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413264 11.245484 2 0.502170 13.664731 3 0.642522 17.483902 Converged root to diff. -0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.069502252980818 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8423 % Double Excitation Contribution (+/-): 0.0041 % / 2.1536 % ||T1||/||T2|| : 6.7339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.989150 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.064381 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.080830 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.058720 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.057167 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.055184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.197830 Printed all double excitations greater than 0.029379 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0115 % / 99.9885 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.418169 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.471777 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.471777 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.467149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9156 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 : 17.4839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3217 % Double Excitation Contribution (+/-): 0.0054 % / 99.6729 % ||T1||/||T2|| : 0.0568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.056719 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.657718 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.228761 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.657723 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.228766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.011344 Printed all double excitations greater than 0.199678 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= 0.502170 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413261 11.245396 2 0.502395 13.670852 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= 0.502395 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413261 11.245396 2 0.502394 13.670843 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.209629598092778 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8423 % Double Excitation Contribution (+/-): 0.0041 % / 2.1536 % ||T1||/||T2|| : 6.7339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.989150 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.064381 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.080830 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.058720 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.057167 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.055184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.197830 Printed all double excitations greater than 0.029379 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0115 % / 99.9885 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.418118 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.471748 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.471748 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.467113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9155 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= 0.413261 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413259 11.245344 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.298765039579695 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8423 % Double Excitation Contribution (+/-): 0.0041 % / 2.1536 % ||T1||/||T2|| : 6.7339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.989150 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.064381 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.080830 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.058720 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.057167 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.055184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.197830 Printed all double excitations greater than 0.029379 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.6660330805 Total MP2 energy: -7.7002628627 Total CC2 energy: -7.7003850794 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1205961 | 3.28159 | 26467.775 | 96.99 | | ^1A1 | 2 | 0.2403095 | 6.53915 | 52741.835 | 96.89 | | ^1A1 | 3 | 0.2618855 | 7.12627 | 57477.218 | 96.11 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0997698 | 2.71487 | 21896.937 | 99.54 | | ^3A1 | 2 | 0.2104022 | 5.72534 | 46177.955 | 99.32 | | ^3A1 | 3 | 0.2605625 | 7.09027 | 57186.850 | 99.11 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1697817 | 4.61999 | 37262.767 | 95.85 | | ^1B1 | 2 | 0.2713646 | 7.38421 | 59557.640 | 96.38 | | ^1B1 | 3 | 0.4457222 | 12.12872 | 97824.718 | 97.03 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1389853 | 3.78198 | 30503.739 | 99.55 | | ^3B1 | 2 | 0.2555569 | 6.95406 | 56088.264 | 99.12 | | ^3B1 | 3 | 0.4024145 | 10.95026 | 88319.783 | 99.45 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1697817 | 4.61999 | 37262.767 | 95.85 | | ^1B2 | 2 | 0.2713646 | 7.38421 | 59557.640 | 96.38 | | ^1B2 | 3 | 0.4457222 | 12.12872 | 97824.718 | 97.03 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1389853 | 3.78198 | 30503.739 | 99.55 | | ^3B2 | 2 | 0.2555569 | 6.95406 | 56088.264 | 99.12 | | ^3B2 | 3 | 0.4024145 | 10.95026 | 88319.783 | 99.45 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4252350 | 11.57123 | 93328.298 | 95.43 | | ^1A2 | 2 | 0.7077674 | 19.25933 | 155336.979 | 0.23 | | ^1A2 | 3 | 0.8365961 | 22.76494 | 183611.609 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4212567 | 11.46298 | 92455.151 | 99.46 | | ^3A2 | 2 | 0.7070550 | 19.23994 | 155180.629 | 0.00 | | ^3A2 | 3 | 0.8365990 | 22.76502 | 183612.250 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.5797890211 2 ^1A1 -7.4600755947 3 ^1A1 -7.4384996032 1 ^3A1 -7.6006152939 2 ^3A1 -7.4899828348 3 ^3A1 -7.4398226143 1 ^1B1 -7.5306034205 2 ^1B1 -7.4290205014 3 ^1B1 -7.2546628660 1 ^3B1 -7.5613998188 2 ^3B1 -7.4448281446 3 ^3B1 -7.2979705364 1 ^1B2 -7.5306034205 2 ^1B2 -7.4290205014 3 ^1B2 -7.2546628660 1 ^3B2 -7.5613998188 2 ^3B2 -7.4448281446 3 ^3B2 -7.2979705364 1 ^1A2 -7.2751500623 2 ^1A2 -6.9926177171 3 ^1A2 -6.8637890262 1 ^3A2 -7.2791284138 2 ^3A2 -6.9933301009 3 ^3A2 -6.8637861062 Total SCF energy: -7.6660330805 Total RSTAR energy: -7.7003850794 Total CCSD energy: -7.7119251772 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1132124 | 3.08067 | 24847.248 | 91.63 | | ^1A1 | 2 | 0.2306911 | 6.27742 | 50630.842 | 91.69 | | ^1A1 | 3 | 0.2560452 | 6.96735 | 56195.433 | 91.58 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0992638 | 2.70111 | 21785.883 | 98.85 | | ^3A1 | 2 | 0.2064656 | 5.61821 | 45313.958 | 98.18 | | ^3A1 | 3 | 0.2546568 | 6.92956 | 55890.700 | 97.75 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1606298 | 4.37096 | 35254.164 | 89.98 | | ^1B1 | 2 | 0.2646715 | 7.20208 | 58088.669 | 91.15 | | ^1B1 | 3 | 0.4347720 | 11.83075 | 95421.420 | 90.56 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1365128 | 3.71470 | 29961.095 | 98.44 | | ^3B1 | 2 | 0.2502130 | 6.80864 | 54915.413 | 97.82 | | ^3B1 | 3 | 0.3965986 | 10.79200 | 87043.335 | 98.01 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1606298 | 4.37096 | 35254.164 | 89.98 | | ^1B2 | 2 | 0.2646715 | 7.20208 | 58088.669 | 91.15 | | ^1B2 | 3 | 0.4347720 | 11.83075 | 95421.420 | 90.56 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1365128 | 3.71470 | 29961.095 | 98.44 | | ^3B2 | 2 | 0.2502130 | 6.80864 | 54915.413 | 97.82 | | ^3B2 | 3 | 0.3965986 | 10.79200 | 87043.335 | 98.01 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4087454 | 11.12253 | 89709.239 | 84.82 | | ^1A2 | 2 | 0.5339032 | 14.52824 | 117178.204 | 4.68 | | ^1A2 | 3 | 0.6447802 | 17.54536 | 141512.904 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4133561 | 11.24799 | 90721.168 | 97.89 | | ^3A2 | 2 | 0.5091740 | 13.85533 | 111750.770 | 0.00 | | ^3A2 | 3 | 0.6496902 | 17.67897 | 142590.510 | 0.31 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.5987127859 2 ^1A1 -7.4812340826 3 ^1A1 -7.4558799439 1 ^3A1 -7.6126613873 2 ^3A1 -7.5054595909 3 ^3A1 -7.4572684093 1 ^1B1 -7.5512953844 2 ^1B1 -7.4472537258 3 ^1B1 -7.2771531927 1 ^3B1 -7.5754123815 2 ^3B1 -7.4617121435 3 ^3B1 -7.3153265574 1 ^1B2 -7.5512953844 2 ^1B2 -7.4472537258 3 ^1B2 -7.2771531927 1 ^3B2 -7.5754123815 2 ^3B2 -7.4617121435 3 ^3B2 -7.3153265574 1 ^1A2 -7.3031798037 2 ^1A2 -7.1780219926 3 ^1A2 -7.0671449358 1 ^3A2 -7.2985691174 2 ^3A2 -7.2027511978 3 ^3A2 -7.0622350022 Total SCF energy: -7.6660330805 Total RSTAR energy: -7.7119251772 Total CC3 energy: -7.7120238479 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1129214 | 3.07275 | 24783.383 | 91.46 | | ^1A1 | 2 | 0.2305504 | 6.27360 | 50599.971 | 91.57 | | ^1A1 | 3 | 0.2559405 | 6.96450 | 56172.456 | 91.43 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0992733 | 2.70137 | 21787.980 | 98.83 | | ^3A1 | 2 | 0.2064604 | 5.61807 | 45312.816 | 98.15 | | ^3A1 | 3 | 0.2545580 | 6.92688 | 55869.031 | 97.71 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1604265 | 4.36543 | 35209.555 | 89.81 | | ^1B1 | 2 | 0.2645093 | 7.19767 | 58053.089 | 91.00 | | ^1B1 | 3 | 0.4346489 | 11.82740 | 95394.413 | 90.39 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1364451 | 3.71286 | 29946.244 | 98.41 | | ^3B1 | 2 | 0.2501198 | 6.80611 | 54894.958 | 97.78 | | ^3B1 | 3 | 0.3964872 | 10.78896 | 87018.877 | 97.96 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1604265 | 4.36543 | 35209.555 | 89.81 | | ^1B2 | 2 | 0.2645093 | 7.19767 | 58053.089 | 91.00 | | ^1B2 | 3 | 0.4346489 | 11.82740 | 95394.413 | 90.39 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1364451 | 3.71286 | 29946.244 | 98.41 | | ^3B2 | 2 | 0.2501198 | 6.80611 | 54894.958 | 97.78 | | ^3B2 | 3 | 0.3964872 | 10.78896 | 87018.877 | 97.96 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4081979 | 11.10763 | 89589.077 | 84.18 | | ^1A2 | 2 | 0.5272852 | 14.34816 | 115725.735 | 5.13 | | ^1A2 | 3 | 0.6376029 | 17.35006 | 139937.661 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4132588 | 11.24534 | 90699.824 | 97.84 | | ^3A2 | 2 | 0.5023942 | 13.67084 | 110262.792 | 0.00 | | ^3A2 | 3 | 0.6425216 | 17.48390 | 141017.189 | 0.32 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.5991024445 2 ^1A1 -7.4814734121 3 ^1A1 -7.4560833021 1 ^3A1 -7.6127505071 2 ^3A1 -7.5055634645 3 ^3A1 -7.4574658081 1 ^1B1 -7.5515973117 2 ^1B1 -7.4475145078 3 ^1B1 -7.2773749171 1 ^3B1 -7.5755787191 2 ^3B1 -7.4619040155 3 ^3B1 -7.3155366693 1 ^1B2 -7.5515973117 2 ^1B2 -7.4475145078 3 ^1B2 -7.2773749171 1 ^3B2 -7.5755787191 2 ^3B2 -7.4619040155 3 ^3B2 -7.3155366693 1 ^1A2 -7.3038259746 2 ^1A2 -7.1847385984 3 ^1A2 -7.0744209428 1 ^3A2 -7.2987650396 2 ^3A2 -7.2096295981 3 ^3A2 -7.0695022530 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 223.343 34.543 Date and time (Linux) : Wed Oct 9 17:19:30 2019 Host name : nazare086.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 3 minutes 43 seconds Total wall time used in DALTON: 34.59 seconds Date and time (Linux) : Wed Oct 9 17:19:30 2019 Host name : nazare086.cluster