************************************************************************ *************** 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 17:22:03 2019 Host name : nazare063.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ 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-pVTZ 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 1.100 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" 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-pVTZ" 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 -0.13816438 Isotope 1 1 : 0.00000000 0.00000000 0.96183562 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-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f] H 1 1.0000 17 15 [5s2p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 4.0000 65 50 ---------------------------------------------------------------------- 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 -0.1381643804 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9618356196 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 : 0.582095 0.000000 Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 1 0 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 0.582095 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.298594 0.000000 1.000000 0.000000 IC 0.298594 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 1692529.56 MHz ( 56.456709 cm-1) @ Nuclear repulsion energy : 2.727272727273 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 24 11 11 4 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li pz 7 6 Li pz 10 7 Li pz 13 8 Li dxx 14 9 Li dyy 17 10 Li dzz 19 11 Li dxx 20 12 Li dyy 23 13 Li dzz 25 14 Li fxxz 28 15 Li fyyz 33 16 Li fzzz 35 17 H s 36 18 H s 37 19 H s 38 20 H pz 41 21 H pz 44 22 H dxx 45 23 H dyy 48 24 H dzz 50 Symmetry B1 ( 2) 25 Li px 5 26 Li px 8 27 Li px 11 28 Li dxz 16 29 Li dxz 22 30 Li fxxx 26 31 Li fxyy 29 32 Li fxzz 31 33 H px 39 34 H px 42 35 H dxz 47 Symmetry B2 ( 3) 36 Li py 6 37 Li py 9 38 Li py 12 39 Li dyz 18 40 Li dyz 24 41 Li fxxy 27 42 Li fyyy 32 43 Li fyzz 34 44 H py 40 45 H py 43 46 H dyz 49 Symmetry A2 ( 4) 47 Li dxy 15 48 Li dxy 21 49 Li fxyz 30 50 H dxy 46 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 0.54734248 1.39120572 4.64056279 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 190386 ( 23.4% ) HERMIT - Megabytes written: 2.185 Time used in TWOINT is 0.31 seconds Total CPU time used in HERMIT: 0.33 seconds Total wall time used in HERMIT: 0.07 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 -2.617379 -0.465086 -0.149672 -0.071864 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 17:22:03 2019 Host name : nazare063.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 50 | 24 11 11 4 @ Number of basis functions 50 | 24 11 11 4 ** 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 -7.29750671229 1.71D+00 -7.30D+00 2 0 0 0 Virial theorem: -V/T = 1.782339 @ MULPOP Li 0.33; H -0.33; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.39761604368 3.09D-01 -1.00D-01 2 0 0 0 Virial theorem: -V/T = 1.844504 @ MULPOP Li -0.40; H 0.40; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.40766659485 7.70D-02 -1.01D-02 2 0 0 0 Virial theorem: -V/T = 1.850677 @ MULPOP Li -0.47; H 0.47; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -7.41009837015 3.79D-02 -2.43D-03 2 0 0 0 Virial theorem: -V/T = 1.851895 @ MULPOP Li -0.42; H 0.42; ----------------------------------------------------------------------------- @ 5 -7.41122720585 9.70D-03 -1.13D-03 2 0 0 0 Virial theorem: -V/T = 1.852188 @ MULPOP Li -0.37; H 0.37; ----------------------------------------------------------------------------- @ 6 -7.41132918346 2.45D-03 -1.02D-04 2 0 0 0 Virial theorem: -V/T = 1.852210 @ MULPOP Li -0.37; H 0.37; ----------------------------------------------------------------------------- @ 7 -7.41133597525 2.45D-04 -6.79D-06 2 0 0 0 Virial theorem: -V/T = 1.852221 @ MULPOP Li -0.37; H 0.37; ----------------------------------------------------------------------------- @ 8 -7.41133600688 2.65D-05 -3.16D-08 2 0 0 0 Virial theorem: -V/T = 1.852220 @ MULPOP Li -0.37; H 0.37; ----------------------------------------------------------------------------- @ 9 -7.41133600714 4.28D-06 -2.59D-10 2 0 0 0 Virial theorem: -V/T = 1.852220 @ MULPOP Li -0.37; H 0.37; ----------------------------------------------------------------------------- @ 10 -7.41133600714 1.17D-06 -6.96D-12 2 0 0 0 Virial theorem: -V/T = 1.852220 @ MULPOP Li -0.37; H 0.37; ----------------------------------------------------------------------------- @ 11 -7.41133600715 2.98D-07 -2.91D-13 2 0 0 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -7.411336007145 2.98D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 4 Orbital occupations : 2 0 0 0 Sym Hartree-Fock orbital energies 1 A1 -2.68724596 -0.28176914 0.00025664 0.06153865 0.09829868 0.21160654 0.23289516 0.23366183 0.36000039 0.56562887 0.64637009 0.72191914 0.74282862 0.78141313 1.05934283 1.24239667 1.85435459 2.13919518 2.29432241 3.59234037 4.49594276 4.74500964 2 B1 0.03530014 0.11895620 0.23194948 0.35519023 0.69602395 0.75553071 0.76200194 0.90193209 1.80804936 3.55751342 4.55387944 3 B2 0.03530014 0.11895620 0.23194948 0.35519023 0.69602395 0.75553071 0.76200194 0.90193209 1.80804936 3.55751342 4.55387944 4 A2 0.23366183 0.72191914 0.78141313 3.59234037 E(LUMO) : 0.00025664 au (symmetry 1) - E(HOMO) : -0.28176914 au (symmetry 1) ------------------------------------------ gap : 0.28202578 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.212 0.026 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.411336007145 @ Nuclear repulsion: 2.727272727273 @ Electronic energy: -10.138608734418 @ Final gradient norm: 0.000000298439 Date and time (Linux) : Wed Oct 9 17:22:03 2019 Host name : nazare063.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 1.0781 0.1051 -0.1074 0.1025 -0.4100 -0.0356 0.1084 2 Li :s 0.5217 2.2439 -0.4719 0.6840 -2.9853 -0.2564 0.4238 3 Li :s -0.1912 -0.5026 0.7840 4.6260 0.8219 -2.5343 15.9745 4 Li :s -0.2673 -1.0433 1.3865 -1.1041 4.3137 -0.2637 -0.7440 5 Li :pz 0.0555 1.7504 -0.3122 0.8428 2.6774 -0.3261 -0.8666 6 Li :pz -0.0295 -0.7544 0.1137 1.4958 -1.0130 0.3545 5.2577 7 Li :pz -0.0212 -0.6804 -0.3759 -1.8617 -1.2849 -0.1999 -0.8486 8 Li :dxx -0.0165 -0.0369 -0.0010 0.1836 -0.2458 -0.3123 0.6297 9 Li :dyy -0.0165 -0.0369 -0.0010 0.1836 -0.2458 -0.3123 0.6297 10 Li :dzz -0.0155 -0.0070 -0.0052 0.1665 -0.1667 -0.0293 0.5262 11 Li :dxx -0.0120 -0.0441 -0.1376 -0.2419 -0.4552 0.5221 -0.8532 12 Li :dyy -0.0120 -0.0441 -0.1376 -0.2419 -0.4552 0.5221 -0.8532 13 Li :dzz -0.0129 -0.0439 -0.0516 0.1426 -0.6657 -0.6460 0.4921 14 Li :fxxz -0.0006 -0.0131 0.0083 0.1025 -0.0857 -0.2025 0.3700 15 Li :fyyz -0.0006 -0.0131 0.0083 0.1025 -0.0857 -0.2025 0.3700 16 Li :fzzz -0.0020 -0.0098 0.0079 0.1253 -0.0953 -0.1633 0.4161 17 H :s 0.3345 0.9267 -0.2372 0.0838 0.0760 -0.3999 -0.9743 18 H :s -0.1871 -0.2681 -0.0322 0.8728 -1.3750 -0.6726 3.1374 19 H :s -0.1169 -0.3562 -0.4977 -5.9060 1.4336 4.6375 -19.1005 20 H :pz -0.0275 -0.0085 0.0129 0.0009 0.0280 0.0100 0.0271 21 H :pz 0.0139 -0.0089 0.0415 -0.1721 0.3278 0.0657 -0.4765 22 H :dxx -0.0046 0.0051 0.0022 -0.0134 0.0154 -0.0135 -0.0426 23 H :dyy -0.0046 0.0051 0.0022 -0.0134 0.0154 -0.0135 -0.0426 24 H :dzz 0.0033 0.0082 -0.0063 -0.0068 -0.0152 -0.0156 -0.0338 Orbital 8 9 10 11 12 1 Li :s -0.0000 -0.9454 0.3379 -0.1146 -0.0000 2 Li :s -0.0000 -4.2532 2.4059 -0.6185 -0.0000 3 Li :s 0.0000 4.4917 27.6408 3.8242 0.0000 4 Li :s 0.0000 4.8166 -1.5587 0.1199 0.0000 5 Li :pz 0.0000 4.6067 3.4635 3.9877 0.0000 6 Li :pz -0.0000 -2.5230 3.4891 -0.7499 -0.0000 7 Li :pz -0.0000 -1.8164 -2.0934 -1.8844 -0.0000 8 Li :dxx 0.1225 -0.6194 1.4650 -0.6120 0.6415 9 Li :dyy -0.1225 -0.6194 1.4650 -0.6120 -0.6415 10 Li :dzz -0.0000 -0.3461 1.0488 0.4872 -0.0000 11 Li :dxx -0.5822 -1.1484 -1.4965 0.0786 -0.4129 12 Li :dyy 0.5822 -1.1484 -1.4965 0.0786 0.4129 13 Li :dzz -0.0000 -1.4689 0.4389 -0.5186 -0.0000 14 Li :fxxz 0.0267 -0.2465 0.8679 -0.2157 -0.2403 15 Li :fyyz -0.0267 -0.2465 0.8679 -0.2157 0.2403 16 Li :fzzz -0.0000 -0.2713 0.9429 -0.2334 -0.0000 17 H :s -0.0000 0.2826 -0.5556 0.1044 -0.0000 18 H :s -0.0000 -3.4892 6.2458 -0.2969 -0.0000 19 H :s 0.0000 3.8818 -37.0638 -2.0772 0.0000 20 H :pz 0.0000 0.0814 0.0268 0.0273 0.0000 21 H :pz 0.0000 0.7997 -1.0348 0.0810 0.0000 22 H :dxx -0.0070 0.0456 -0.0707 -0.0532 -0.0004 23 H :dyy 0.0070 0.0456 -0.0707 -0.0532 0.0004 24 H :dzz -0.0000 -0.0350 -0.0496 -0.0655 -0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.4969 0.7609 0.7687 -3.3061 3.4129 2.6269 0.0000 2 Li :px -0.5138 1.3046 -0.4553 3.9134 -1.7444 -1.2546 -0.0000 3 Li :px 0.9187 -1.4394 -0.2710 0.4878 -1.3199 -1.0404 -0.0000 4 Li :dxz 0.0307 0.0495 0.4528 0.1457 1.7599 0.3788 -0.0000 5 Li :dxz -0.1026 -0.1964 -1.2169 0.0379 -0.9964 -0.0745 0.0000 6 Li :fxxx 0.0133 -0.0611 -0.0501 -0.1906 -0.0793 -0.2400 -0.2041 7 Li :fxyy 0.0133 -0.0611 -0.0501 -0.1906 -0.0793 -0.2400 0.6124 8 Li :fxzz 0.0172 -0.0482 0.0500 -0.1823 -0.0808 0.6047 0.0000 9 H :px 0.0044 0.0099 0.0076 -0.0075 0.0566 0.0352 -0.0000 10 H :px -0.0106 -0.0388 -0.3062 -0.1168 -0.5685 -0.4857 0.0000 11 H :dxz -0.0003 0.0011 0.0181 0.0065 0.0289 0.0063 -0.0000 Orbital 8 9 10 1 Li :px -5.5069 16.9708 3.9131 2 Li :px 1.3225 -8.8169 -1.5319 3 Li :px 2.5598 -6.5226 -1.6475 4 Li :dxz 0.1887 2.0496 -0.0445 5 Li :dxz -0.0862 -0.6382 -0.0245 6 Li :fxxx 0.4260 -0.3893 -0.1801 7 Li :fxyy 0.4260 -0.3893 -0.1801 8 Li :fxzz 0.4901 0.0201 -0.2855 9 H :px 0.0059 0.0296 -0.7010 10 H :px -0.0394 -3.6025 0.1791 11 H :dxz -0.0256 0.1776 1.0054 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.4969 0.7609 0.7687 -3.3061 3.4129 2.6269 0.0000 2 Li :py -0.5138 1.3046 -0.4553 3.9134 -1.7444 -1.2546 -0.0000 3 Li :py 0.9187 -1.4394 -0.2710 0.4878 -1.3199 -1.0404 -0.0000 4 Li :dyz 0.0307 0.0495 0.4528 0.1457 1.7599 0.3788 -0.0000 5 Li :dyz -0.1026 -0.1964 -1.2169 0.0379 -0.9964 -0.0745 0.0000 6 Li :fxxy 0.0133 -0.0611 -0.0501 -0.1906 -0.0793 -0.2400 0.6124 7 Li :fyyy 0.0133 -0.0611 -0.0501 -0.1906 -0.0793 -0.2400 -0.2041 8 Li :fyzz 0.0172 -0.0482 0.0500 -0.1823 -0.0808 0.6047 0.0000 9 H :py 0.0044 0.0099 0.0076 -0.0075 0.0566 0.0352 -0.0000 10 H :py -0.0106 -0.0388 -0.3062 -0.1168 -0.5685 -0.4857 -0.0000 11 H :dyz -0.0003 0.0011 0.0181 0.0065 0.0289 0.0063 -0.0000 Orbital 8 9 10 1 Li :py -5.5069 16.9708 3.9131 2 Li :py 1.3225 -8.8169 -1.5319 3 Li :py 2.5598 -6.5226 -1.6475 4 Li :dyz 0.1887 2.0496 -0.0445 5 Li :dyz -0.0862 -0.6382 -0.0245 6 Li :fxxy 0.4260 -0.3893 -0.1801 7 Li :fyyy 0.4260 -0.3893 -0.1801 8 Li :fyzz 0.4901 0.0201 -0.2855 9 H :py 0.0059 0.0296 -0.7010 10 H :py -0.0394 -3.6025 0.1791 11 H :dyz -0.0256 0.1776 1.0054 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :dxy -0.2449 -1.2831 0.7025 -0.4219 2 Li :dxy 1.1644 0.8257 -0.3920 0.2072 3 Li :fxyz -0.0534 0.4806 0.8809 -0.1890 4 H :dxy 0.0140 0.0008 -0.0295 1.0697 Total CPU time used in SIRIUS : 0.28 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 17:22:03 2019 Host name : nazare063.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | 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 : 44 Number of t2 amplitudes : 1532 Total number of amplitudes in ccsd : 1576 Iter. 1: Coupled cluster MP2 energy : -7.4643442199444410 Iter. 1: Coupled cluster CC2 energy : -7.4643396632481194 Iter. 2: Coupled cluster CC2 energy : -7.4645316414888132 Iter. 3: Coupled cluster CC2 energy : -7.4645375318200751 Iter. 4: Coupled cluster CC2 energy : -7.4645311929060911 Iter. 5: Coupled cluster CC2 energy : -7.4645341889297008 Iter. 6: Coupled cluster CC2 energy : -7.4645342796225762 Iter. 7: Coupled cluster CC2 energy : -7.4645340997904617 Iter. 8: Coupled cluster CC2 energy : -7.4645341025592717 CC2 energy converged to within 0.10D-07 is -7.464534102559 Final 2-norm of the CC vector function: 2.00223781D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.4113360071 Total MP2 energy: -7.4643442199 Total CC2 energy: -7.4645341026 +--------------------------------------------+ ! 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: 1576 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0844523668 2.2980658001 2 0.2133559899 5.8057118138 3 0.2191597050 5.9636389352 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.380081735773118 @@ 1 2 -7.251178112692644 @@ 1 3 -7.245374397592585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1113 % Double Excitation Contribution : 2.8887 % ||T1||/||T2|| : 5.7981 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 | 23 | | 0.859301 | | 1 1 | 2 2 | 24 | | -0.240371 | | 1 1 | 3 2 | 25 | | -0.377420 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.069418 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.078102 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | -0.063141 | | 1 1 1 1 | 5 1 2 2 | 27 23 | 374 | -0.046518 | | 1 1 1 1 | 7 1 2 2 | 29 23 | 429 | 0.038120 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.043178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.197090 Printed all double excitations greater than 0.033992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0733 % Double Excitation Contribution : 3.9267 % ||T1||/||T2|| : 4.9464 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 | 23 | | 0.304577 | | 1 1 | 2 2 | 24 | | 0.906904 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.046095 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.040034 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.095032 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.064169 | | 1 1 1 1 | 5 2 2 2 | 27 24 | 375 | -0.092930 | | 1 1 1 1 | 7 2 2 2 | 29 24 | 430 | 0.049650 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.046947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.196034 Printed all double excitations greater than 0.039632 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.9636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0191 % Double Excitation Contribution : 4.9809 % ||T1||/||T2|| : 4.3677 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 | 23 | | 0.356613 | | 1 1 | 3 2 | 25 | | 0.869025 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.050525 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.065830 | | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.095885 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.092753 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | -0.064472 | | 1 1 1 1 | 5 3 2 2 | 27 25 | 376 | -0.072966 | | 1 1 1 1 | 7 3 2 2 | 29 25 | 431 | 0.046232 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.051408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.194956 Printed all double excitations greater than 0.044636 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3108 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0598292906 1.6280378132 2 0.1879651111 5.1147908552 3 0.2181482333 5.9361153909 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.404704811971245 @@ 1 2 -7.276568991495576 @@ 1 3 -7.246385869264010 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.6280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5961 % Double Excitation Contribution (+/-): 0.0120 % / 0.3919 % ||T1||/||T2|| : 15.7028 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 | 23 | | 0.820580 | | 1 1 | 2 2 | 24 | | -0.361609 | | 1 1 | 3 2 | 25 | | -0.306503 | | 1 1 | 5 2 | 27 | | 0.204332 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.019418 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.014716 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.025443 | | 1 1 1 1 | 5 1 2 2 | 27 23 | (-) 374 | -0.021490 | | 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.017408 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.023047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.199596 Printed all double excitations greater than 0.012711 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1860 % Double Excitation Contribution (+/-): 0.0063 % / 0.8077 % ||T1||/||T2|| : 11.0388 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 | 23 | | 0.308929 | | 1 1 | 2 2 | 24 | | 0.763694 | | 1 1 | 3 2 | 25 | | -0.379166 | | 1 1 | 5 2 | 27 | | -0.345174 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.052431 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.020254 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.019906 | | 1 1 1 1 | 5 1 2 2 | 27 23 | (-) 374 | -0.022021 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | -0.022614 | | 1 1 1 1 | 5 2 2 2 | 27 24 | (-) 375 | -0.026817 | | 1 1 1 1 | 7 2 2 2 | 29 24 | (-) 430 | 0.020157 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.021803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.199184 Printed all double excitations greater than 0.018044 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.9361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9346 % Double Excitation Contribution (+/-): 0.0092 % / 1.0562 % ||T1||/||T2|| : 9.6363 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 | 23 | | 0.453510 | | 1 1 | 3 2 | 25 | | 0.833859 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.042538 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.028375 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.025190 | | 1 1 1 1 | 5 1 2 2 | 27 23 | (-) 374 | -0.029819 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.041132 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.032463 | | 1 1 1 1 | 5 3 2 2 | 27 25 | (-) 376 | -0.032546 | | 1 1 1 1 | 7 3 2 2 | 29 25 | (-) 431 | 0.022474 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.023696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.198932 Printed all double excitations greater than 0.020644 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1403116366 3.8180738522 2 0.2294331306 6.2431930686 3 0.3151665313 8.5761175723 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.324222465977543 @@ 2 2 -7.235100971909608 @@ 2 3 -7.149367571296334 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5656 % Double Excitation Contribution : 4.4344 % ||T1||/||T2|| : 4.6423 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 | 12 | | 0.770186 | | 2 1 | 2 2 | 13 | | 0.574949 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.083474 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.077633 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.069510 | | 2 1 1 1 | 5 2 1 2 | 5 24 | 511 | -0.061582 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.048262 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.055586 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.043542 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.052077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.195515 Printed all double excitations greater than 0.042116 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2749 % Double Excitation Contribution : 4.7251 % ||T1||/||T2|| : 4.4904 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 | 12 | | -0.591357 | | 2 1 | 2 2 | 13 | | 0.736796 | | 2 1 | 4 2 | 15 | | -0.238335 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.073562 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.081882 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.049496 | | 2 1 1 1 | 5 2 1 2 | 5 24 | 511 | 0.067610 | | 2 1 1 1 | 7 2 1 2 | 7 24 | 513 | -0.044250 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.065548 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.062630 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.059323 | | 2 1 1 1 | 5 4 1 2 | 5 26 | 555 | -0.054803 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.048197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.195218 Printed all double excitations greater than 0.043474 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7273 % Double Excitation Contribution : 4.2727 % ||T1||/||T2|| : 4.7333 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 | 14 | | 0.969702 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.072251 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.085788 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.066493 | | 2 1 1 1 | 5 6 1 2 | 5 28 | 599 | -0.093397 | | 2 1 1 1 | 7 6 1 2 | 7 28 | 601 | 0.056592 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.057143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.195681 Printed all double excitations greater than 0.041341 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1051333005 2.8608226334 2 0.2199935639 5.9863293912 3 0.2973971775 8.0925888597 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.359400802051415 @@ 2 2 -7.244540538650689 @@ 2 3 -7.167136925066504 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5749 % Double Excitation Contribution (+/-): 0.0084 % / 0.4167 % ||T1||/||T2|| : 15.3047 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 | 12 | | 0.648862 | | 2 1 | 2 2 | 13 | | 0.662749 | | 2 1 | 3 2 | 14 | | -0.246251 | | 2 1 | 4 2 | 15 | | -0.252287 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.019899 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.022797 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.018295 | | 2 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.021530 | | 2 1 1 1 | 7 2 1 2 | 7 24 | (-) 513 | -0.014819 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.015775 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.014419 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.013112 | | 2 1 1 1 | 5 4 1 2 | 5 26 | (-) 555 | 0.013729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.199574 Printed all double excitations greater than 0.013040 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8231 % Double Excitation Contribution (+/-): 0.0077 % / 1.1693 % ||T1||/||T2|| : 9.1633 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 | 12 | | 0.746736 | | 2 1 | 2 2 | 13 | | -0.580125 | | 2 1 | 4 2 | 15 | | 0.251847 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.042335 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.044856 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.034218 | | 2 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.041153 | | 2 1 1 1 | 7 2 1 2 | 7 24 | (-) 513 | -0.024892 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.025393 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025177 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.026338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198820 Printed all double excitations greater than 0.021697 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1848 % Double Excitation Contribution (+/-): 0.0080 % / 0.8071 % ||T1||/||T2|| : 11.0306 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 | 13 | | 0.313013 | | 2 1 | 3 2 | 14 | | 0.933690 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.018451 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.038606 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.036257 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.030540 | | 2 1 1 1 | 5 6 1 2 | 5 28 | (-) 599 | 0.030008 | | 2 1 1 1 | 7 6 1 2 | 7 28 | (-) 601 | -0.021293 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.024376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199183 Printed all double excitations greater than 0.018057 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1403116366 3.8180738522 2 0.2294331306 6.2431930686 3 0.3151665313 8.5761175723 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.324222465977542 @@ 3 2 -7.235100971909612 @@ 3 3 -7.149367571296334 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5656 % Double Excitation Contribution : 4.4344 % ||T1||/||T2|| : 4.6423 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 | 12 | | 0.770186 | | 3 1 | 2 2 | 13 | | 0.574949 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.083474 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.077633 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.069510 | | 3 1 1 1 | 5 2 1 2 | 5 24 | 511 | -0.061582 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.048262 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.055586 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.043542 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.052077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.195515 Printed all double excitations greater than 0.042116 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2749 % Double Excitation Contribution : 4.7251 % ||T1||/||T2|| : 4.4904 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 | 12 | | -0.591357 | | 3 1 | 2 2 | 13 | | 0.736796 | | 3 1 | 4 2 | 15 | | -0.238335 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.073562 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.081882 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.049496 | | 3 1 1 1 | 5 2 1 2 | 5 24 | 511 | 0.067610 | | 3 1 1 1 | 7 2 1 2 | 7 24 | 513 | -0.044250 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.065548 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.062630 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.059323 | | 3 1 1 1 | 5 4 1 2 | 5 26 | 555 | -0.054803 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.048197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.195218 Printed all double excitations greater than 0.043474 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7273 % Double Excitation Contribution : 4.2727 % ||T1||/||T2|| : 4.7333 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 | 14 | | 0.969702 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.072251 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.085788 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.066493 | | 3 1 1 1 | 5 6 1 2 | 5 28 | 599 | -0.093397 | | 3 1 1 1 | 7 6 1 2 | 7 28 | 601 | 0.056592 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.057143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.195681 Printed all double excitations greater than 0.041341 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1051333005 2.8608226334 2 0.2199935639 5.9863293912 3 0.2973971775 8.0925888597 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.359400802051414 @@ 3 2 -7.244540538650691 @@ 3 3 -7.167136925066504 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5749 % Double Excitation Contribution (+/-): 0.0084 % / 0.4167 % ||T1||/||T2|| : 15.3047 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 | 12 | | 0.648862 | | 3 1 | 2 2 | 13 | | 0.662749 | | 3 1 | 3 2 | 14 | | -0.246251 | | 3 1 | 4 2 | 15 | | -0.252287 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.019899 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.022797 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.018295 | | 3 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.021530 | | 3 1 1 1 | 7 2 1 2 | 7 24 | (-) 513 | -0.014819 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.015775 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.014419 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.013112 | | 3 1 1 1 | 5 4 1 2 | 5 26 | (-) 555 | 0.013729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.199574 Printed all double excitations greater than 0.013040 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8231 % Double Excitation Contribution (+/-): 0.0077 % / 1.1693 % ||T1||/||T2|| : 9.1633 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 | 12 | | 0.746736 | | 3 1 | 2 2 | 13 | | -0.580125 | | 3 1 | 4 2 | 15 | | 0.251847 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.042335 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.044856 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.034218 | | 3 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.041153 | | 3 1 1 1 | 7 2 1 2 | 7 24 | (-) 513 | -0.024892 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.025393 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025177 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.026338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198820 Printed all double excitations greater than 0.021697 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1848 % Double Excitation Contribution (+/-): 0.0080 % / 0.8071 % ||T1||/||T2|| : 11.0306 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 | 13 | | 0.313013 | | 3 1 | 3 2 | 14 | | 0.933690 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.018451 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.038606 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.036257 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.030540 | | 3 1 1 1 | 5 6 1 2 | 5 28 | (-) 599 | 0.030008 | | 3 1 1 1 | 7 6 1 2 | 7 28 | (-) 601 | -0.021293 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.024376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199183 Printed all double excitations greater than 0.018057 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no.262 Start vector guessed from diagonal ... selected element no.263 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3068143420 8.3488429411 2 0.6345488495 17.2669525447 3 0.7104529016 19.3324068685 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.157719760567623 @@ 4 2 -6.829985253024306 @@ 4 3 -6.754081200959808 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9166 % Double Excitation Contribution : 5.0834 % ||T1||/||T2|| : 4.3211 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 | 5 | | 0.970429 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.046238 | | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.093453 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.090834 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | -0.086683 | | 4 1 1 1 | 3 4 1 2 | 3 26 | 687 | -0.076478 | | 4 1 1 1 | 1 4 2 2 | 5 26 | 689 | 0.054910 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.057993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.194850 Printed all double excitations greater than 0.045093 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1262 % Double Excitation Contribution : 99.8738 % ||T1||/||T2|| : 0.0356 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 | 5 | | 0.034787 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.999192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.007106 Printed all double excitations greater than 0.199874 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.8971 % Double Excitation Contribution : 61.1029 % ||T1||/||T2|| : 0.7979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | 0.536678 | | 4 1 | 3 2 | 7 | | -0.304623 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.531105 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.531099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.124735 Printed all double excitations greater than 0.156337 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3071202972 8.3571684048 2 0.6341385528 17.2557878033 3 0.7157991456 19.4778855690 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.157413805394595 @@ 4 2 -6.830395549732847 @@ 4 3 -6.748734956927154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1918 % Double Excitation Contribution (+/-): 0.0077 % / 0.8004 % ||T1||/||T2|| : 11.0788 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 | 5 | | 0.990569 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.038090 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.040076 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | 0.033681 | | 4 1 1 1 | 3 4 1 2 | 3 26 | (-) 687 | 0.037041 | | 4 1 1 1 | 1 4 2 2 | 5 26 | (-) 689 | -0.022942 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.028534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199190 Printed all double excitations greater than 0.017979 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2558 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 | 12 12 | (-) 254 | 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 : 19.4779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.7720 % Double Excitation Contribution (+/-): 0.0043 % / 46.2237 % ||T1||/||T2|| : 1.0785 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | -0.613998 | | 4 1 | 3 2 | 7 | | 0.397183 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.478536 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.478535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.146659 Printed all double excitations greater than 0.135982 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1532 Total number of amplitudes in ccsd : 1576 Iter. 1: Coupled cluster RSTAR energy : -7.4645341025592717 Iter. 1: Coupled cluster CCSD energy : -7.4733895259444774 Iter. 2: Coupled cluster CCSD energy : -7.4777204307522185 Iter. 3: Coupled cluster CCSD energy : -7.4777633580841103 Iter. 4: Coupled cluster CCSD energy : -7.4778242875368983 Iter. 5: Coupled cluster CCSD energy : -7.4778720988524396 Iter. 6: Coupled cluster CCSD energy : -7.4778816317835082 Iter. 7: Coupled cluster CCSD energy : -7.4778868120174113 Iter. 8: Coupled cluster CCSD energy : -7.4778881363626830 Iter. 9: Coupled cluster CCSD energy : -7.4778881112161866 Iter. 10: Coupled cluster CCSD energy : -7.4778879459869918 Iter. 11: Coupled cluster CCSD energy : -7.4778878524493857 Iter. 12: Coupled cluster CCSD energy : -7.4778878926097736 Iter. 13: Coupled cluster CCSD energy : -7.4778879261684095 Iter. 14: Coupled cluster CCSD energy : -7.4778879380304542 Iter. 15: Coupled cluster CCSD energy : -7.4778879340740989 CCSD energy converged to within 0.10D-07 is -7.477887934074 Final 2-norm of the CC vector function: 2.37607266D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.4113360071 Total RSTAR energy: -7.4645341026 Total CCSD energy: -7.4778879341 +--------------------------------------------+ ! 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: 1576 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 0.0787980993 2.1442053559 2 0.2065516278 5.6205557043 3 0.2140146245 5.8236341743 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.399089834742510 @@ 1 2 -7.271336306235470 @@ 1 3 -7.263873309556120 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8713 % Double Excitation Contribution : 9.1287 % ||T1||/||T2|| : 3.1551 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 | 23 | | 0.832712 | | 1 1 | 2 2 | 24 | | -0.237299 | | 1 1 | 3 2 | 25 | | -0.359185 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.119827 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.142246 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | -0.116390 | | 1 1 1 1 | 5 1 2 2 | 27 23 | 374 | -0.106159 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.092152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.190653 Printed all double excitations greater than 0.060427 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2787 % Double Excitation Contribution : 10.7213 % ||T1||/||T2|| : 2.8857 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 | 24 | | 0.882019 | | 1 1 | 3 2 | 25 | | -0.225404 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.114287 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.138459 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.109814 | | 1 1 1 1 | 5 2 2 2 | 27 24 | 375 | -0.170573 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.102196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.188975 Printed all double excitations greater than 0.065487 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.8236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8822 % Double Excitation Contribution : 10.1178 % ||T1||/||T2|| : 2.9805 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 | 23 | | 0.407808 | | 1 1 | 3 2 | 25 | | 0.816567 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.082201 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.068139 | | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.117762 | | 1 1 1 1 | 5 1 2 2 | 27 23 | 374 | -0.082678 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.113402 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | -0.100401 | | 1 1 1 1 | 5 3 2 2 | 27 25 | 376 | -0.112477 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.094193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.189612 Printed all double excitations greater than 0.063617 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3108 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 0.0615502246 1.6748668099 2 0.1846647104 5.0249823848 3 0.2131182241 5.7992418794 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.416337709468861 @@ 1 2 -7.293223223669894 @@ 1 3 -7.264769709927084 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.6749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0007 % Double Excitation Contribution (+/-): 0.0139 % / 0.9854 % ||T1||/||T2|| : 9.9533 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 | 23 | | 0.827136 | | 1 1 | 2 2 | 24 | | -0.345720 | | 1 1 | 3 2 | 25 | | -0.315277 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.031068 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.037671 | | 1 1 1 1 | 5 1 2 2 | 27 23 | (-) 374 | -0.039714 | | 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.025392 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.039214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.198998 Printed all double excitations greater than 0.019993 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6252 % Double Excitation Contribution (+/-): 0.0053 % / 2.3696 % ||T1||/||T2|| : 6.4116 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 | 23 | | 0.260799 | | 1 1 | 2 2 | 24 | | 0.778805 | | 1 1 | 3 2 | 25 | | -0.372233 | | 1 1 | 5 2 | 27 | | -0.344395 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.084957 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.031172 | | 1 1 1 1 | 5 1 2 2 | 27 23 | (-) 374 | -0.048004 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.033391 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | -0.039841 | | 1 1 1 1 | 5 2 2 2 | 27 24 | (-) 375 | -0.039526 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.042529 | | 1 1 1 1 | 5 3 2 2 | 27 25 | (-) 376 | 0.033669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.197611 Printed all double excitations greater than 0.030821 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.7992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2019 % Double Excitation Contribution (+/-): 0.0085 % / 2.7896 % ||T1||/||T2|| : 5.8940 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 | 23 | | 0.452303 | | 1 1 | 2 2 | 24 | | 0.201473 | | 1 1 | 3 2 | 25 | | 0.822304 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.054777 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.065559 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.037843 | | 1 1 1 1 | 5 1 2 2 | 27 23 | (-) 374 | -0.050437 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.035046 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.059055 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.051452 | | 1 1 1 1 | 5 3 2 2 | 27 25 | (-) 376 | -0.058215 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.046603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.197182 Printed all double excitations greater than 0.033455 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 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 0.1319742042 3.5912007768 2 0.2243916215 6.1060066262 3 0.3053938256 8.3101887239 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.345913729855289 @@ 2 2 -7.253496312572812 @@ 2 3 -7.172494108467445 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1109 % Double Excitation Contribution : 11.8891 % ||T1||/||T2|| : 2.7223 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 | 12 | | 0.733365 | | 2 1 | 2 2 | 13 | | 0.558649 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.131397 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.116758 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.102189 | | 2 1 1 1 | 5 2 1 2 | 5 24 | 511 | -0.112732 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.092185 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.106557 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.087149 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.082825 | | 2 1 1 1 | 5 4 1 2 | 5 26 | 555 | -0.073759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.187735 Printed all double excitations greater than 0.068961 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1033 % Double Excitation Contribution : 10.8967 % ||T1||/||T2|| : 2.8596 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 | 12 | | -0.582024 | | 2 1 | 2 2 | 13 | | 0.705561 | | 2 1 | 4 2 | 15 | | -0.226305 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.096399 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.099097 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.074044 | | 2 1 1 1 | 5 2 1 2 | 5 24 | 511 | 0.107271 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.073610 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.118246 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.099092 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.094473 | | 2 1 1 1 | 5 4 1 2 | 5 26 | 555 | -0.096026 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.085942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.188789 Printed all double excitations greater than 0.066020 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9094 % Double Excitation Contribution : 12.0906 % ||T1||/||T2|| : 2.6965 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 | 14 | | 0.923795 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.151201 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.151633 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.118955 | | 2 1 1 1 | 5 6 1 2 | 5 28 | 599 | -0.167519 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.116956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.187520 Printed all double excitations greater than 0.069543 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 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 0.1044561257 2.8423957691 2 0.2154559348 5.8628542216 3 0.2908347813 7.9140169767 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.373431808389058 @@ 2 2 -7.262431999293899 @@ 2 3 -7.187053152734237 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3887 % Double Excitation Contribution (+/-): 0.0092 % / 1.6020 % ||T1||/||T2|| : 7.8142 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 | 12 | | 0.658891 | | 2 1 | 2 2 | 13 | | 0.652788 | | 2 1 | 3 2 | 14 | | -0.237823 | | 2 1 | 4 2 | 15 | | -0.239129 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.044219 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.042566 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.035038 | | 2 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.042953 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.033404 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.036163 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.034783 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.028692 | | 2 1 1 1 | 5 4 1 2 | 5 26 | (-) 555 | 0.032741 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.026324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198382 Printed all double excitations greater than 0.025387 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1708 % Double Excitation Contribution (+/-): 0.0067 % / 2.8225 % ||T1||/||T2|| : 5.8605 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 | 12 | | 0.718663 | | 2 1 | 2 2 | 13 | | -0.599231 | | 2 1 | 4 2 | 15 | | 0.257935 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.066207 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.061831 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.051916 | | 2 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.066969 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.050850 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.040145 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.039017 | | 2 1 1 1 | 5 4 1 2 | 5 26 | (-) 555 | -0.036442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.197150 Printed all double excitations greater than 0.033641 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2667 % Double Excitation Contribution (+/-): 0.0070 % / 2.7263 % ||T1||/||T2|| : 5.9654 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 | 13 | | 0.290034 | | 2 1 | 3 2 | 14 | | 0.930987 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.080942 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.067510 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.055247 | | 2 1 1 1 | 5 6 1 2 | 5 28 | (-) 599 | 0.063929 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.051583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197248 Printed all double excitations greater than 0.033066 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 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 0.1319742042 3.5912007768 2 0.2243916215 6.1060066262 3 0.3053938256 8.3101887239 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.345913729855284 @@ 3 2 -7.253496312572810 @@ 3 3 -7.172494108467443 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1109 % Double Excitation Contribution : 11.8891 % ||T1||/||T2|| : 2.7223 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 | 12 | | 0.733365 | | 3 1 | 2 2 | 13 | | 0.558649 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.131397 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.116758 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.102189 | | 3 1 1 1 | 5 2 1 2 | 5 24 | 511 | -0.112732 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.092185 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.106557 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.087149 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.082825 | | 3 1 1 1 | 5 4 1 2 | 5 26 | 555 | -0.073759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.187735 Printed all double excitations greater than 0.068961 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1033 % Double Excitation Contribution : 10.8967 % ||T1||/||T2|| : 2.8596 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 | 12 | | -0.582024 | | 3 1 | 2 2 | 13 | | 0.705561 | | 3 1 | 4 2 | 15 | | -0.226305 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.096399 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.099097 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.074044 | | 3 1 1 1 | 5 2 1 2 | 5 24 | 511 | 0.107271 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.073610 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.118246 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.099092 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.094473 | | 3 1 1 1 | 5 4 1 2 | 5 26 | 555 | -0.096026 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.085942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.188789 Printed all double excitations greater than 0.066020 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9094 % Double Excitation Contribution : 12.0906 % ||T1||/||T2|| : 2.6965 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 | 14 | | 0.923795 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.151201 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.151633 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.118955 | | 3 1 1 1 | 5 6 1 2 | 5 28 | 599 | -0.167519 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.116956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.187520 Printed all double excitations greater than 0.069543 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 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 0.1044561257 2.8423957691 2 0.2154559348 5.8628542216 3 0.2908347813 7.9140169767 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.373431808389053 @@ 3 2 -7.262431999293895 @@ 3 3 -7.187053152734237 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3887 % Double Excitation Contribution (+/-): 0.0092 % / 1.6020 % ||T1||/||T2|| : 7.8142 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 | 12 | | 0.658891 | | 3 1 | 2 2 | 13 | | 0.652788 | | 3 1 | 3 2 | 14 | | -0.237823 | | 3 1 | 4 2 | 15 | | -0.239129 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.044219 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.042566 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.035038 | | 3 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.042953 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.033404 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.036163 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.034783 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.028692 | | 3 1 1 1 | 5 4 1 2 | 5 26 | (-) 555 | 0.032741 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.026324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198382 Printed all double excitations greater than 0.025387 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1708 % Double Excitation Contribution (+/-): 0.0067 % / 2.8225 % ||T1||/||T2|| : 5.8605 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 | 12 | | 0.718663 | | 3 1 | 2 2 | 13 | | -0.599231 | | 3 1 | 4 2 | 15 | | 0.257935 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.066207 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.061831 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.051916 | | 3 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.066969 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.050850 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.040145 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.039017 | | 3 1 1 1 | 5 4 1 2 | 5 26 | (-) 555 | -0.036442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.197150 Printed all double excitations greater than 0.033641 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2667 % Double Excitation Contribution (+/-): 0.0070 % / 2.7263 % ||T1||/||T2|| : 5.9654 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 | 13 | | 0.290034 | | 3 1 | 3 2 | 14 | | 0.930987 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.080942 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.067510 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.055247 | | 3 1 1 1 | 5 6 1 2 | 5 28 | (-) 599 | 0.063929 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.051583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197248 Printed all double excitations greater than 0.033066 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 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 0.2968318870 8.0772065241 2 0.4164917736 11.3333176709 3 0.5536318672 15.0650894481 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.181056047030040 @@ 4 2 -7.061396160503103 @@ 4 3 -6.924256066916352 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.3023 % Double Excitation Contribution : 13.6977 % ||T1||/||T2|| : 2.5101 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 | 5 | | 0.923880 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.088638 | | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.145007 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.137051 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | -0.115572 | | 4 1 1 1 | 3 4 1 2 | 3 26 | 687 | -0.139110 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.108148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.185798 Printed all double excitations greater than 0.074021 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3109 % Double Excitation Contribution : 96.6891 % ||T1||/||T2|| : 0.1850 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 | 5 | | -0.145109 | | 4 1 | 2 2 | 6 | | -0.062165 | | 4 1 | 3 2 | 7 | | 0.089990 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.289601 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.367760 | | 3 2 1 1 | 4 1 2 2 | 15 12 | 257 | 0.198804 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.367759 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.421073 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.202083 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.202083 | | 3 2 1 1 | 1 4 2 2 | 12 15 | 320 | 0.198804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8517 Printed all single excitations greater than 0.036392 Printed all double excitations greater than 0.196661 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4980 % Double Excitation Contribution : 98.5020 % ||T1||/||T2|| : 0.1233 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 | 5 | | 0.029553 | | 4 1 | 2 2 | 6 | | 0.079416 | | 4 1 | 3 2 | 7 | | -0.088070 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.472508 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.227165 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.227172 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.490291 | | 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | -0.263707 | | 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | -0.263706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8490 Printed all single excitations greater than 0.024478 Printed all double excitations greater than 0.198496 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1680 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 0.2988623509 8.1324582553 2 0.4027252679 10.9587119946 3 0.5354513108 14.5703713435 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.179025583208472 @@ 4 2 -7.075162666221223 @@ 4 3 -6.942436623290310 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1607 % Double Excitation Contribution (+/-): 0.0067 % / 2.8327 % ||T1||/||T2|| : 5.8498 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 | 5 | | 0.980664 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.078938 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.073617 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | 0.061694 | | 4 1 1 1 | 3 4 1 2 | 3 26 | (-) 687 | 0.074592 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.059049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.197140 Printed all double excitations greater than 0.033701 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0210 % / 99.9790 % ||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 | 12 12 | (-) 254 | -0.289292 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.374788 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.203569 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.374788 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.447127 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.221325 | | 3 2 1 1 | 4 2 2 2 | 15 13 | (-) 279 | 0.209905 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.221325 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.203569 | | 3 2 1 1 | 2 4 2 2 | 13 15 | (-) 321 | 0.209905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9130 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 : 14.5704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3985 % Double Excitation Contribution (+/-): 0.0104 % / 99.5911 % ||T1||/||T2|| : 0.0633 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 | 5 | | -0.023398 | | 4 1 | 2 2 | 6 | | 0.051024 | | 4 1 | 3 2 | 7 | | -0.028725 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.511294 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.218128 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.375831 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.511294 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | 0.218128 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.375831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.012625 Printed all double excitations greater than 0.199601 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1532 Total number of amplitudes in ccsd : 1576 Iter. 1: Coupled cluster RSTAR energy : -7.4778879340740989 Iter. 1: Coupled cluster CC3 energy : -7.4782030453402433 Iter. 2: Coupled cluster CC3 energy : -7.4782816147706468 Iter. 3: Coupled cluster CC3 energy : -7.4783165516724255 Iter. 4: Coupled cluster CC3 energy : -7.4783209483650364 Iter. 5: Coupled cluster CC3 energy : -7.4783192923652395 Iter. 6: Coupled cluster CC3 energy : -7.4783190075598025 Iter. 7: Coupled cluster CC3 energy : -7.4783196320981187 Iter. 8: Coupled cluster CC3 energy : -7.4783197730116298 Iter. 9: Coupled cluster CC3 energy : -7.4783197830402361 Iter. 10: Coupled cluster CC3 energy : -7.4783197976437465 Iter. 11: Coupled cluster CC3 energy : -7.4783198115070384 Iter. 12: Coupled cluster CC3 energy : -7.4783198173699805 CC3 energy converged to within 0.10D-07 is -7.478319817370 Final 2-norm of the CC vector function: 1.18958367D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.4113360071 Total RSTAR energy: -7.4778879341 Total CC3 energy: -7.4783198174 +--------------------------------------------+ ! 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: 1576 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= 0.214015 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0777979425 2.1169897044 2 0.2055128648 5.5922895255 3 0.2132243273 5.8021290922 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.400521874860478 @@ 1 2 -7.272806952520912 @@ 1 3 -7.265095490100640 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3075 % Double Excitation Contribution : 9.6925 % ||T1||/||T2|| : 3.0524 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 | 23 | | 0.830311 | | 1 1 | 2 2 | 24 | | -0.237659 | | 1 1 | 3 2 | 25 | | -0.356850 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.124757 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.147542 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | -0.119943 | | 1 1 1 1 | 5 1 2 2 | 27 23 | 374 | -0.109314 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.094008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.190061 Printed all double excitations greater than 0.062266 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7419 % Double Excitation Contribution : 11.2581 % ||T1||/||T2|| : 2.8076 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 | 24 | | 0.877044 | | 1 1 | 3 2 | 25 | | -0.237544 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.119994 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.142067 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.111998 | | 1 1 1 1 | 5 2 2 2 | 27 24 | 375 | -0.174458 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.103558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.188406 Printed all double excitations greater than 0.067106 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.8021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4626 % Double Excitation Contribution : 10.5374 % ||T1||/||T2|| : 2.9138 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 | 23 | | 0.406664 | | 1 1 | 3 2 | 25 | | 0.813451 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.085294 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.069042 | | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.120830 | | 1 1 1 1 | 5 1 2 2 | 27 23 | 374 | -0.084589 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.116258 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | -0.102504 | | 1 1 1 1 | 5 3 2 2 | 27 25 | 376 | -0.114347 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.095320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.189169 Printed all double excitations greater than 0.064923 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= 0.213224 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.077798 2.116993 2 0.205513 5.592293 3 0.213224 5.802132 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 -7.265095381040012 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3075 % Double Excitation Contribution : 9.6925 % ||T1||/||T2|| : 3.0524 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 | 23 | | 0.830311 | | 1 1 | 2 2 | 24 | | -0.237658 | | 1 1 | 3 2 | 25 | | -0.356850 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.124757 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.147542 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | -0.119943 | | 1 1 1 1 | 5 1 2 2 | 27 23 | 374 | -0.109314 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.094008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.190061 Printed all double excitations greater than 0.062266 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7419 % Double Excitation Contribution : 11.2581 % ||T1||/||T2|| : 2.8076 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 | 24 | | 0.877045 | | 1 1 | 3 2 | 25 | | -0.237541 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.119994 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.142067 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.111998 | | 1 1 1 1 | 5 2 2 2 | 27 24 | 375 | -0.174458 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.103558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.188406 Printed all double excitations greater than 0.067106 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.8021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4626 % Double Excitation Contribution : 10.5374 % ||T1||/||T2|| : 2.9138 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 | 23 | | 0.406664 | | 1 1 | 3 2 | 25 | | 0.813452 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.085294 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.069042 | | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.120830 | | 1 1 1 1 | 5 1 2 2 | 27 23 | 374 | -0.084589 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.116258 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | -0.102504 | | 1 1 1 1 | 5 3 2 2 | 27 25 | 376 | -0.114347 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.095320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.189169 Printed all double excitations greater than 0.064923 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= 0.205513 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.077799 2.117029 2 0.205514 5.592326 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.272805595759971 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3075 % Double Excitation Contribution : 9.6925 % ||T1||/||T2|| : 3.0524 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 | 23 | | 0.830311 | | 1 1 | 2 2 | 24 | | -0.237656 | | 1 1 | 3 2 | 25 | | -0.356851 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.124757 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.147542 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | -0.119943 | | 1 1 1 1 | 5 1 2 2 | 27 23 | 374 | -0.109314 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.094009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.190061 Printed all double excitations greater than 0.062266 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7419 % Double Excitation Contribution : 11.2581 % ||T1||/||T2|| : 2.8076 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 | 24 | | 0.877045 | | 1 1 | 3 2 | 25 | | -0.237541 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.119994 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.142067 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.111998 | | 1 1 1 1 | 5 2 2 2 | 27 24 | 375 | -0.174458 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.103558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.188406 Printed all double excitations greater than 0.067106 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.077799 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.077826 2.117746 Converged root to diff. -0.000026 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.400494098757686 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3168 % Double Excitation Contribution : 9.6832 % ||T1||/||T2|| : 3.0540 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 | 23 | | 0.830358 | | 1 1 | 2 2 | 24 | | -0.237658 | | 1 1 | 3 2 | 25 | | -0.356875 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.124655 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.147451 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | -0.119897 | | 1 1 1 1 | 5 1 2 2 | 27 23 | 374 | -0.109275 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.093993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.190070 Printed all double excitations greater than 0.062236 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3108 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= 0.213118 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0614533188 1.6722298700 2 0.1840003908 5.0069053292 3 0.2122957068 5.7768600432 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.416866498528583 @@ 1 2 -7.294319426555512 @@ 1 3 -7.266024110594941 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.6722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9572 % Double Excitation Contribution (+/-): 0.0145 % / 1.0283 % ||T1||/||T2|| : 9.7415 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 | 23 | | 0.827497 | | 1 1 | 2 2 | 24 | | -0.344480 | | 1 1 | 3 2 | 25 | | -0.315944 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.032061 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.038569 | | 1 1 1 1 | 5 1 2 2 | 27 23 | (-) 374 | -0.040573 | | 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.026053 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.039752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.198954 Printed all double excitations greater than 0.020423 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4904 % Double Excitation Contribution (+/-): 0.0055 % / 2.5041 % ||T1||/||T2|| : 6.2327 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 | 23 | | 0.257838 | | 1 1 | 2 2 | 24 | | 0.780170 | | 1 1 | 3 2 | 25 | | -0.370360 | | 1 1 | 5 2 | 27 | | -0.344129 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.088194 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.032225 | | 1 1 1 1 | 5 1 2 2 | 27 23 | (-) 374 | -0.049525 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.035157 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | -0.040913 | | 1 1 1 1 | 5 2 2 2 | 27 24 | (-) 375 | -0.040382 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.043241 | | 1 1 1 1 | 5 3 2 2 | 27 25 | (-) 376 | 0.034791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.197474 Printed all double excitations greater than 0.031684 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.7769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0440 % Double Excitation Contribution (+/-): 0.0089 % / 2.9471 % ||T1||/||T2|| : 5.7297 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 | 23 | | 0.451553 | | 1 1 | 2 2 | 24 | | 0.201824 | | 1 1 | 3 2 | 25 | | 0.821758 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.056423 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.068867 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.038724 | | 1 1 1 1 | 5 1 2 2 | 27 23 | (-) 374 | -0.051763 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.035729 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.060931 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.052798 | | 1 1 1 1 | 5 3 2 2 | 27 25 | (-) 376 | -0.059654 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.047355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.197022 Printed all double excitations greater than 0.034386 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= 0.212296 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.061453 1.672230 2 0.184000 5.006906 3 0.212296 5.776861 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 -7.266024074630232 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.6722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9572 % Double Excitation Contribution (+/-): 0.0145 % / 1.0283 % ||T1||/||T2|| : 9.7415 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 | 23 | | 0.827497 | | 1 1 | 2 2 | 24 | | -0.344480 | | 1 1 | 3 2 | 25 | | -0.315944 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.032061 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.038569 | | 1 1 1 1 | 5 1 2 2 | 27 23 | (-) 374 | -0.040573 | | 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.026053 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.039752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.198954 Printed all double excitations greater than 0.020423 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4904 % Double Excitation Contribution (+/-): 0.0055 % / 2.5041 % ||T1||/||T2|| : 6.2327 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 | 23 | | 0.257838 | | 1 1 | 2 2 | 24 | | 0.780170 | | 1 1 | 3 2 | 25 | | -0.370360 | | 1 1 | 5 2 | 27 | | -0.344129 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.088194 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.032225 | | 1 1 1 1 | 5 1 2 2 | 27 23 | (-) 374 | -0.049525 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.035157 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | -0.040913 | | 1 1 1 1 | 5 2 2 2 | 27 24 | (-) 375 | -0.040382 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.043241 | | 1 1 1 1 | 5 3 2 2 | 27 25 | (-) 376 | 0.034791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.197474 Printed all double excitations greater than 0.031684 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.7769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0440 % Double Excitation Contribution (+/-): 0.0089 % / 2.9471 % ||T1||/||T2|| : 5.7297 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 | 23 | | 0.451553 | | 1 1 | 2 2 | 24 | | 0.201824 | | 1 1 | 3 2 | 25 | | 0.821758 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.056423 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.068867 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.038724 | | 1 1 1 1 | 5 1 2 2 | 27 23 | (-) 374 | -0.051763 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.035729 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.060931 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.052798 | | 1 1 1 1 | 5 3 2 2 | 27 25 | (-) 376 | -0.059654 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.047355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.197022 Printed all double excitations greater than 0.034386 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= 0.184000 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.061453 1.672221 2 0.184002 5.006943 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 -7.294318043321068 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.6722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9572 % Double Excitation Contribution (+/-): 0.0145 % / 1.0283 % ||T1||/||T2|| : 9.7416 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 | 23 | | 0.827497 | | 1 1 | 2 2 | 24 | | -0.344481 | | 1 1 | 3 2 | 25 | | -0.315944 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.032061 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.038569 | | 1 1 1 1 | 5 1 2 2 | 27 23 | (-) 374 | -0.040573 | | 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.026053 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.039752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.198954 Printed all double excitations greater than 0.020423 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4904 % Double Excitation Contribution (+/-): 0.0055 % / 2.5041 % ||T1||/||T2|| : 6.2327 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 | 23 | | 0.257837 | | 1 1 | 2 2 | 24 | | 0.780170 | | 1 1 | 3 2 | 25 | | -0.370360 | | 1 1 | 5 2 | 27 | | -0.344129 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.088194 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.032225 | | 1 1 1 1 | 5 1 2 2 | 27 23 | (-) 374 | -0.049525 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.035157 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | -0.040913 | | 1 1 1 1 | 5 2 2 2 | 27 24 | (-) 375 | -0.040382 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.043241 | | 1 1 1 1 | 5 3 2 2 | 27 25 | (-) 376 | 0.034791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.197474 Printed all double excitations greater than 0.031684 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.061453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.061452 1.672188 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.416868038448175 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.6722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9572 % Double Excitation Contribution (+/-): 0.0145 % / 1.0283 % ||T1||/||T2|| : 9.7416 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 | 23 | | 0.827497 | | 1 1 | 2 2 | 24 | | -0.344481 | | 1 1 | 3 2 | 25 | | -0.315944 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.032061 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.038569 | | 1 1 1 1 | 5 1 2 2 | 27 23 | (-) 374 | -0.040573 | | 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.026053 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.039752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.198954 Printed all double excitations greater than 0.020423 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 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= 0.305394 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1308982691 3.5619230926 2 0.2234879183 6.0814156123 3 0.3044207948 8.2837112093 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.347421548281657 @@ 2 2 -7.254831899027745 @@ 2 3 -7.173899022553567 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4857 % Double Excitation Contribution : 12.5143 % ||T1||/||T2|| : 2.6440 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 | 12 | | 0.730431 | | 2 1 | 2 2 | 13 | | 0.556947 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.136425 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.120042 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.104216 | | 2 1 1 1 | 5 2 1 2 | 5 24 | 511 | -0.115167 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.093309 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.111121 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.090080 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.084601 | | 2 1 1 1 | 5 4 1 2 | 5 26 | 555 | -0.075727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.187068 Printed all double excitations greater than 0.070751 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5510 % Double Excitation Contribution : 11.4490 % ||T1||/||T2|| : 2.7811 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 | 12 | | -0.580970 | | 2 1 | 2 2 | 13 | | 0.702799 | | 2 1 | 4 2 | 15 | | -0.225356 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.099490 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.101539 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.075629 | | 2 1 1 1 | 5 2 1 2 | 5 24 | 511 | 0.109501 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.074732 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.123566 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.102251 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.096598 | | 2 1 1 1 | 5 4 1 2 | 5 26 | 555 | -0.098195 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.086998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.188203 Printed all double excitations greater than 0.067673 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2956 % Double Excitation Contribution : 12.7044 % ||T1||/||T2|| : 2.6213 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 | 14 | | 0.920071 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.158300 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.156382 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.121649 | | 2 1 1 1 | 5 6 1 2 | 5 28 | 599 | -0.171192 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.118546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.186864 Printed all double excitations greater than 0.071286 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= 0.304421 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130898 3.561929 2 0.223488 6.081420 3 0.304421 8.283716 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 -7.173898848153113 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4857 % Double Excitation Contribution : 12.5143 % ||T1||/||T2|| : 2.6440 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 | 12 | | 0.730432 | | 2 1 | 2 2 | 13 | | 0.556947 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.136425 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.120042 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.104216 | | 2 1 1 1 | 5 2 1 2 | 5 24 | 511 | -0.115167 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.093309 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.111121 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.090080 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.084601 | | 2 1 1 1 | 5 4 1 2 | 5 26 | 555 | -0.075727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.187068 Printed all double excitations greater than 0.070751 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5510 % Double Excitation Contribution : 11.4490 % ||T1||/||T2|| : 2.7811 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 | 12 | | -0.580969 | | 2 1 | 2 2 | 13 | | 0.702799 | | 2 1 | 4 2 | 15 | | -0.225357 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.099490 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.101539 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.075629 | | 2 1 1 1 | 5 2 1 2 | 5 24 | 511 | 0.109501 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.074732 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.123566 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.102251 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.096598 | | 2 1 1 1 | 5 4 1 2 | 5 26 | 555 | -0.098195 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.086998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.188203 Printed all double excitations greater than 0.067673 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2956 % Double Excitation Contribution : 12.7044 % ||T1||/||T2|| : 2.6213 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 | 14 | | 0.920071 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.158300 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.156382 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.121649 | | 2 1 1 1 | 5 6 1 2 | 5 28 | 599 | -0.171192 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.118546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.186864 Printed all double excitations greater than 0.071286 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= 0.223488 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130915 3.562382 2 0.223502 6.081803 Converged root to diff. -0.000014 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.254817654758912 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4857 % Double Excitation Contribution : 12.5143 % ||T1||/||T2|| : 2.6440 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 | 12 | | 0.730438 | | 2 1 | 2 2 | 13 | | 0.556940 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.136427 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.120043 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.104217 | | 2 1 1 1 | 5 2 1 2 | 5 24 | 511 | -0.115169 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.093310 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.111119 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.090079 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.084600 | | 2 1 1 1 | 5 4 1 2 | 5 26 | 555 | -0.075725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.187068 Printed all double excitations greater than 0.070751 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5510 % Double Excitation Contribution : 11.4490 % ||T1||/||T2|| : 2.7811 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 | 12 | | -0.580961 | | 2 1 | 2 2 | 13 | | 0.702805 | | 2 1 | 4 2 | 15 | | -0.225358 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.099488 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.101538 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.075628 | | 2 1 1 1 | 5 2 1 2 | 5 24 | 511 | 0.109500 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.074730 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.123567 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.102252 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.096599 | | 2 1 1 1 | 5 4 1 2 | 5 26 | 555 | -0.098196 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.086999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.188203 Printed all double excitations greater than 0.067673 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.130915 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130933 3.562878 Converged root to diff. -0.000018 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.347386444807294 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4988 % Double Excitation Contribution : 12.5012 % ||T1||/||T2|| : 2.6456 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 | 12 | | 0.730502 | | 2 1 | 2 2 | 13 | | 0.556973 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.136307 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.119963 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.104162 | | 2 1 1 1 | 5 2 1 2 | 5 24 | 511 | -0.115127 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.093296 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.111026 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.090025 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.084555 | | 2 1 1 1 | 5 4 1 2 | 5 26 | 555 | -0.075703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.187082 Printed all double excitations greater than 0.070714 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 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= 0.290835 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1040392191 2.8310511642 2 0.2146457488 5.8408079402 3 0.2900724645 7.8932732804 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.374280598255095 @@ 2 2 -7.263674068549861 @@ 2 3 -7.188247352863354 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2877 % Double Excitation Contribution (+/-): 0.0096 % / 1.7027 % ||T1||/||T2|| : 7.5763 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 | 12 | | 0.659456 | | 2 1 | 2 2 | 13 | | 0.651908 | | 2 1 | 3 2 | 14 | | -0.237373 | | 2 1 | 4 2 | 15 | | -0.238405 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.046342 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.044092 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.036066 | | 2 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.044126 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.034054 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.038104 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.036145 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.029586 | | 2 1 1 1 | 5 4 1 2 | 5 26 | (-) 555 | 0.033665 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.026829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198280 Printed all double excitations greater than 0.026171 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0238 % Double Excitation Contribution (+/-): 0.0070 % / 2.9692 % ||T1||/||T2|| : 5.7096 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 | 12 | | 0.716235 | | 2 1 | 2 2 | 13 | | -0.600833 | | 2 1 | 4 2 | 15 | | 0.258222 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.068905 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.063639 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.053108 | | 2 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.068498 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.051611 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.041690 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.040187 | | 2 1 1 1 | 5 4 1 2 | 5 26 | (-) 555 | -0.037314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.197001 Printed all double excitations greater than 0.034503 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0997 % Double Excitation Contribution (+/-): 0.0074 % / 2.8929 % ||T1||/||T2|| : 5.7861 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 | 13 | | 0.289035 | | 2 1 | 3 2 | 14 | | 0.930375 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.084904 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.069880 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.056731 | | 2 1 1 1 | 5 6 1 2 | 5 28 | (-) 599 | 0.065713 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.052522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.197078 Printed all double excitations greater than 0.034060 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= 0.290072 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.104039 2.831052 2 0.214646 5.840809 3 0.290072 7.893274 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 -7.188247320091717 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2877 % Double Excitation Contribution (+/-): 0.0096 % / 1.7027 % ||T1||/||T2|| : 7.5763 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 | 12 | | 0.659456 | | 2 1 | 2 2 | 13 | | 0.651908 | | 2 1 | 3 2 | 14 | | -0.237373 | | 2 1 | 4 2 | 15 | | -0.238405 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.046342 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.044092 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.036066 | | 2 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.044126 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.034054 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.038104 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.036145 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.029586 | | 2 1 1 1 | 5 4 1 2 | 5 26 | (-) 555 | 0.033665 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.026829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198280 Printed all double excitations greater than 0.026171 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0238 % Double Excitation Contribution (+/-): 0.0070 % / 2.9692 % ||T1||/||T2|| : 5.7096 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 | 12 | | 0.716235 | | 2 1 | 2 2 | 13 | | -0.600833 | | 2 1 | 4 2 | 15 | | 0.258222 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.068905 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.063639 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.053108 | | 2 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.068498 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.051611 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.041690 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.040187 | | 2 1 1 1 | 5 4 1 2 | 5 26 | (-) 555 | -0.037314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.197001 Printed all double excitations greater than 0.034503 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0997 % Double Excitation Contribution (+/-): 0.0074 % / 2.8929 % ||T1||/||T2|| : 5.7861 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 | 13 | | 0.289035 | | 2 1 | 3 2 | 14 | | 0.930375 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.084904 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.069880 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.056731 | | 2 1 1 1 | 5 6 1 2 | 5 28 | (-) 599 | 0.065713 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.052522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.197078 Printed all double excitations greater than 0.034060 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= 0.214646 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.104042 2.831123 2 0.214650 5.840911 Converged root to diff. -0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.263670267207341 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2877 % Double Excitation Contribution (+/-): 0.0096 % / 1.7027 % ||T1||/||T2|| : 7.5763 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 | 12 | | 0.659454 | | 2 1 | 2 2 | 13 | | 0.651910 | | 2 1 | 3 2 | 14 | | -0.237374 | | 2 1 | 4 2 | 15 | | -0.238406 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.046342 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.044092 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.036066 | | 2 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.044126 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.034054 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.038104 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.036145 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.029586 | | 2 1 1 1 | 5 4 1 2 | 5 26 | (-) 555 | 0.033666 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.026829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198280 Printed all double excitations greater than 0.026171 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0238 % Double Excitation Contribution (+/-): 0.0070 % / 2.9692 % ||T1||/||T2|| : 5.7096 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 | 12 | | 0.716239 | | 2 1 | 2 2 | 13 | | -0.600829 | | 2 1 | 4 2 | 15 | | 0.258220 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.068905 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.063639 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.053108 | | 2 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.068498 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.051611 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.041689 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.040187 | | 2 1 1 1 | 5 4 1 2 | 5 26 | (-) 555 | -0.037313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.197001 Printed all double excitations greater than 0.034503 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.104042 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.104046 2.831226 Converged root to diff. -0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.374274173007263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2877 % Double Excitation Contribution (+/-): 0.0096 % / 1.7027 % ||T1||/||T2|| : 7.5763 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 | 12 | | 0.659454 | | 2 1 | 2 2 | 13 | | 0.651910 | | 2 1 | 3 2 | 14 | | -0.237374 | | 2 1 | 4 2 | 15 | | -0.238406 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.046342 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.044092 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.036066 | | 2 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.044126 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.034054 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.038104 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.036145 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.029586 | | 2 1 1 1 | 5 4 1 2 | 5 26 | (-) 555 | 0.033666 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.026829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198280 Printed all double excitations greater than 0.026171 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 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= 0.305394 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1308982691 3.5619230926 2 0.2234879183 6.0814156123 3 0.3044207948 8.2837112093 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.347421548281656 @@ 3 2 -7.254831899027744 @@ 3 3 -7.173899022553567 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4857 % Double Excitation Contribution : 12.5143 % ||T1||/||T2|| : 2.6440 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 | 12 | | 0.730431 | | 3 1 | 2 2 | 13 | | 0.556947 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.136425 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.120042 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.104216 | | 3 1 1 1 | 5 2 1 2 | 5 24 | 511 | -0.115167 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.093309 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.111121 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.090080 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.084601 | | 3 1 1 1 | 5 4 1 2 | 5 26 | 555 | -0.075727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.187068 Printed all double excitations greater than 0.070751 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5510 % Double Excitation Contribution : 11.4490 % ||T1||/||T2|| : 2.7811 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 | 12 | | -0.580970 | | 3 1 | 2 2 | 13 | | 0.702799 | | 3 1 | 4 2 | 15 | | -0.225356 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.099490 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.101539 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.075629 | | 3 1 1 1 | 5 2 1 2 | 5 24 | 511 | 0.109501 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.074732 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.123566 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.102251 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.096598 | | 3 1 1 1 | 5 4 1 2 | 5 26 | 555 | -0.098195 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.086998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.188203 Printed all double excitations greater than 0.067673 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2956 % Double Excitation Contribution : 12.7044 % ||T1||/||T2|| : 2.6213 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 | 14 | | 0.920071 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.158300 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.156382 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.121649 | | 3 1 1 1 | 5 6 1 2 | 5 28 | 599 | -0.171192 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.118546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.186864 Printed all double excitations greater than 0.071286 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= 0.304421 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130898 3.561929 2 0.223488 6.081420 3 0.304421 8.283716 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 -7.173898848153113 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4857 % Double Excitation Contribution : 12.5143 % ||T1||/||T2|| : 2.6440 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 | 12 | | 0.730432 | | 3 1 | 2 2 | 13 | | 0.556947 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.136425 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.120042 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.104216 | | 3 1 1 1 | 5 2 1 2 | 5 24 | 511 | -0.115167 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.093309 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.111121 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.090080 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.084601 | | 3 1 1 1 | 5 4 1 2 | 5 26 | 555 | -0.075727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.187068 Printed all double excitations greater than 0.070751 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5510 % Double Excitation Contribution : 11.4490 % ||T1||/||T2|| : 2.7811 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 | 12 | | -0.580969 | | 3 1 | 2 2 | 13 | | 0.702799 | | 3 1 | 4 2 | 15 | | -0.225357 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.099490 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.101539 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.075629 | | 3 1 1 1 | 5 2 1 2 | 5 24 | 511 | 0.109501 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.074732 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.123566 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.102251 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.096598 | | 3 1 1 1 | 5 4 1 2 | 5 26 | 555 | -0.098195 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.086998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.188203 Printed all double excitations greater than 0.067673 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2956 % Double Excitation Contribution : 12.7044 % ||T1||/||T2|| : 2.6213 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 | 14 | | 0.920071 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.158300 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.156382 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.121649 | | 3 1 1 1 | 5 6 1 2 | 5 28 | 599 | -0.171192 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.118546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.186864 Printed all double excitations greater than 0.071286 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= 0.223488 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130915 3.562382 2 0.223502 6.081803 Converged root to diff. -0.000014 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.254817654758910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4857 % Double Excitation Contribution : 12.5143 % ||T1||/||T2|| : 2.6440 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 | 12 | | 0.730438 | | 3 1 | 2 2 | 13 | | 0.556940 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.136427 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.120043 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.104217 | | 3 1 1 1 | 5 2 1 2 | 5 24 | 511 | -0.115169 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.093310 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.111119 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.090079 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.084600 | | 3 1 1 1 | 5 4 1 2 | 5 26 | 555 | -0.075725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.187068 Printed all double excitations greater than 0.070751 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5510 % Double Excitation Contribution : 11.4490 % ||T1||/||T2|| : 2.7811 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 | 12 | | -0.580961 | | 3 1 | 2 2 | 13 | | 0.702805 | | 3 1 | 4 2 | 15 | | -0.225358 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.099488 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.101538 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.075628 | | 3 1 1 1 | 5 2 1 2 | 5 24 | 511 | 0.109500 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.074730 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.123567 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.102252 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.096599 | | 3 1 1 1 | 5 4 1 2 | 5 26 | 555 | -0.098196 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.086999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.188203 Printed all double excitations greater than 0.067673 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.130915 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130933 3.562878 Converged root to diff. -0.000018 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.347386444807296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4988 % Double Excitation Contribution : 12.5012 % ||T1||/||T2|| : 2.6456 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 | 12 | | 0.730502 | | 3 1 | 2 2 | 13 | | 0.556973 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.136307 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.119963 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.104162 | | 3 1 1 1 | 5 2 1 2 | 5 24 | 511 | -0.115127 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.093296 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.111026 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.090025 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.084555 | | 3 1 1 1 | 5 4 1 2 | 5 26 | 555 | -0.075703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.187082 Printed all double excitations greater than 0.070714 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 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= 0.290835 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1040392191 2.8310511642 2 0.2146457488 5.8408079402 3 0.2900724645 7.8932732804 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.374280598255094 @@ 3 2 -7.263674068549861 @@ 3 3 -7.188247352863354 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2877 % Double Excitation Contribution (+/-): 0.0096 % / 1.7027 % ||T1||/||T2|| : 7.5763 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 | 12 | | 0.659456 | | 3 1 | 2 2 | 13 | | 0.651908 | | 3 1 | 3 2 | 14 | | -0.237373 | | 3 1 | 4 2 | 15 | | -0.238405 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.046342 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.044092 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.036066 | | 3 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.044126 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.034054 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.038104 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.036145 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.029586 | | 3 1 1 1 | 5 4 1 2 | 5 26 | (-) 555 | 0.033665 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.026829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198280 Printed all double excitations greater than 0.026171 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0238 % Double Excitation Contribution (+/-): 0.0070 % / 2.9692 % ||T1||/||T2|| : 5.7096 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 | 12 | | 0.716235 | | 3 1 | 2 2 | 13 | | -0.600833 | | 3 1 | 4 2 | 15 | | 0.258222 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.068905 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.063639 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.053108 | | 3 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.068498 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.051611 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.041690 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.040187 | | 3 1 1 1 | 5 4 1 2 | 5 26 | (-) 555 | -0.037314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.197001 Printed all double excitations greater than 0.034503 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0997 % Double Excitation Contribution (+/-): 0.0074 % / 2.8929 % ||T1||/||T2|| : 5.7861 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 | 13 | | 0.289035 | | 3 1 | 3 2 | 14 | | 0.930375 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.084904 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.069880 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.056731 | | 3 1 1 1 | 5 6 1 2 | 5 28 | (-) 599 | 0.065713 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.052522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.197078 Printed all double excitations greater than 0.034060 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= 0.290072 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.104039 2.831052 2 0.214646 5.840809 3 0.290072 7.893274 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 -7.188247320091716 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2877 % Double Excitation Contribution (+/-): 0.0096 % / 1.7027 % ||T1||/||T2|| : 7.5763 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 | 12 | | 0.659456 | | 3 1 | 2 2 | 13 | | 0.651908 | | 3 1 | 3 2 | 14 | | -0.237373 | | 3 1 | 4 2 | 15 | | -0.238405 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.046342 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.044092 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.036066 | | 3 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.044126 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.034054 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.038104 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.036145 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.029586 | | 3 1 1 1 | 5 4 1 2 | 5 26 | (-) 555 | 0.033665 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.026829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198280 Printed all double excitations greater than 0.026171 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0238 % Double Excitation Contribution (+/-): 0.0070 % / 2.9692 % ||T1||/||T2|| : 5.7096 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 | 12 | | 0.716235 | | 3 1 | 2 2 | 13 | | -0.600833 | | 3 1 | 4 2 | 15 | | 0.258222 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.068905 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.063639 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.053108 | | 3 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.068498 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.051611 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.041690 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.040187 | | 3 1 1 1 | 5 4 1 2 | 5 26 | (-) 555 | -0.037314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.197001 Printed all double excitations greater than 0.034503 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0997 % Double Excitation Contribution (+/-): 0.0074 % / 2.8929 % ||T1||/||T2|| : 5.7861 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 | 13 | | 0.289035 | | 3 1 | 3 2 | 14 | | 0.930375 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.084904 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.069880 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.056731 | | 3 1 1 1 | 5 6 1 2 | 5 28 | (-) 599 | 0.065713 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.052522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.197078 Printed all double excitations greater than 0.034060 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= 0.214646 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.104042 2.831123 2 0.214650 5.840911 Converged root to diff. -0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.263670267207342 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2877 % Double Excitation Contribution (+/-): 0.0096 % / 1.7027 % ||T1||/||T2|| : 7.5763 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 | 12 | | 0.659454 | | 3 1 | 2 2 | 13 | | 0.651910 | | 3 1 | 3 2 | 14 | | -0.237374 | | 3 1 | 4 2 | 15 | | -0.238406 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.046342 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.044092 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.036066 | | 3 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.044126 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.034054 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.038104 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.036145 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.029586 | | 3 1 1 1 | 5 4 1 2 | 5 26 | (-) 555 | 0.033666 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.026829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198280 Printed all double excitations greater than 0.026171 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0238 % Double Excitation Contribution (+/-): 0.0070 % / 2.9692 % ||T1||/||T2|| : 5.7096 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 | 12 | | 0.716239 | | 3 1 | 2 2 | 13 | | -0.600829 | | 3 1 | 4 2 | 15 | | 0.258220 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.068905 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.063639 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.053108 | | 3 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.068498 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.051611 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.041689 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.040187 | | 3 1 1 1 | 5 4 1 2 | 5 26 | (-) 555 | -0.037313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.197001 Printed all double excitations greater than 0.034503 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.104042 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.104046 2.831226 Converged root to diff. -0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.374274173007263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2877 % Double Excitation Contribution (+/-): 0.0096 % / 1.7027 % ||T1||/||T2|| : 7.5763 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 | 12 | | 0.659454 | | 3 1 | 2 2 | 13 | | 0.651910 | | 3 1 | 3 2 | 14 | | -0.237374 | | 3 1 | 4 2 | 15 | | -0.238406 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.046342 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.044092 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.036066 | | 3 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.044126 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.034054 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.038104 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.036145 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.029586 | | 3 1 1 1 | 5 4 1 2 | 5 26 | (-) 555 | 0.033666 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.026829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198280 Printed all double excitations greater than 0.026171 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 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= 0.553632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2956476553 8.0449819395 2 0.4050558216 11.0221295869 3 0.5421742054 14.7533106120 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.182672162058055 @@ 4 2 -7.073263995813621 @@ 4 3 -6.936145611965340 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.4329 % Double Excitation Contribution : 14.5671 % ||T1||/||T2|| : 2.4217 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 | 5 | | 0.919075 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.095071 | | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.148941 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.139782 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | -0.116687 | | 4 1 1 1 | 3 4 1 2 | 3 26 | 687 | -0.141198 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.108680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.184860 Printed all double excitations greater than 0.076334 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4357 % Double Excitation Contribution : 96.5643 % ||T1||/||T2|| : 0.1886 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 | 5 | | -0.154020 | | 4 1 | 2 2 | 6 | | -0.058460 | | 4 1 | 3 2 | 7 | | 0.084449 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.290293 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.368574 | | 3 2 1 1 | 4 1 2 2 | 15 12 | 257 | 0.199581 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.368574 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.421666 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.198538 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.198538 | | 3 2 1 1 | 1 4 2 2 | 12 15 | 320 | 0.199581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8524 Printed all single excitations greater than 0.037071 Printed all double excitations greater than 0.196534 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3018 % Double Excitation Contribution : 98.6982 % ||T1||/||T2|| : 0.1148 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 | 5 | | 0.028403 | | 4 1 | 2 2 | 6 | | 0.073753 | | 4 1 | 3 2 | 7 | | -0.082044 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.472898 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.226450 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.226461 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.494778 | | 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | -0.265469 | | 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | -0.265468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8514 Printed all single excitations greater than 0.022820 Printed all double excitations greater than 0.198694 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= 0.542174 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295650 8.045058 2 0.405083 11.022859 3 0.542202 14.754053 Converged root to diff. -0.000027 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -6.936118316797264 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.4338 % Double Excitation Contribution : 14.5662 % ||T1||/||T2|| : 2.4218 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 | 5 | | 0.919080 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.095055 | | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.148946 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.139786 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | -0.116690 | | 4 1 1 1 | 3 4 1 2 | 3 26 | 687 | -0.141201 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.108683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.184861 Printed all double excitations greater than 0.076331 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4349 % Double Excitation Contribution : 96.5651 % ||T1||/||T2|| : 0.1886 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 | 5 | | -0.153992 | | 4 1 | 2 2 | 6 | | -0.058462 | | 4 1 | 3 2 | 7 | | 0.084452 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.290289 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.368574 | | 3 2 1 1 | 4 1 2 2 | 15 12 | 257 | 0.199580 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.368574 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.421674 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.198542 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.198542 | | 3 2 1 1 | 1 4 2 2 | 12 15 | 320 | 0.199580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8524 Printed all single excitations greater than 0.037067 Printed all double excitations greater than 0.196535 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3018 % Double Excitation Contribution : 98.6982 % ||T1||/||T2|| : 0.1148 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 | 5 | | 0.028402 | | 4 1 | 2 2 | 6 | | 0.073752 | | 4 1 | 3 2 | 7 | | -0.082043 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.472901 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.226454 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.226465 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.494773 | | 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | -0.265467 | | 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | -0.265466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8514 Printed all single excitations greater than 0.022819 Printed all double excitations greater than 0.198694 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= 0.405083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295682 8.045929 2 0.405392 11.031289 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= 0.405392 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295682 8.045927 2 0.405392 11.031270 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.072928074805482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.4536 % Double Excitation Contribution : 14.5464 % ||T1||/||T2|| : 2.4238 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 | 5 | | 0.919192 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.094859 | | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.148902 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.139752 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | -0.116686 | | 4 1 1 1 | 3 4 1 2 | 3 26 | 687 | -0.141188 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.108699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.184882 Printed all double excitations greater than 0.076279 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4294 % Double Excitation Contribution : 96.5706 % ||T1||/||T2|| : 0.1884 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 | 5 | | -0.153700 | | 4 1 | 2 2 | 6 | | -0.058562 | | 4 1 | 3 2 | 7 | | 0.084586 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.290248 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.368538 | | 3 2 1 1 | 4 1 2 2 | 15 12 | 257 | 0.199578 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.368538 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.421659 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.198634 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.198634 | | 3 2 1 1 | 1 4 2 2 | 12 15 | 320 | 0.199578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8523 Printed all single excitations greater than 0.037037 Printed all double excitations greater than 0.196541 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.295682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295707 8.046585 Converged root to diff. -0.000024 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.182613233281018 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.4678 % Double Excitation Contribution : 14.5322 % ||T1||/||T2|| : 2.4251 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 | 5 | | 0.919268 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.094792 | | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.148791 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.139674 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | -0.116641 | | 4 1 1 1 | 3 4 1 2 | 3 26 | 687 | -0.141131 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.108675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.184898 Printed all double excitations greater than 0.076242 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1680 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= 0.535451 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2980496054 8.1103423254 2 0.3909299166 10.6377441603 3 0.5237949095 14.2531845288 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.180270211997771 @@ 4 2 -7.087389900751105 @@ 4 3 -6.954524907900475 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0017 % Double Excitation Contribution (+/-): 0.0070 % / 2.9913 % ||T1||/||T2|| : 5.6879 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 | 5 | | 0.979880 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.082345 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.076004 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | 0.063267 | | 4 1 1 1 | 3 4 1 2 | 3 26 | (-) 687 | 0.076454 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.060014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.196979 Printed all double excitations greater than 0.034631 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0202 % / 99.9798 % ||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 | 12 12 | (-) 254 | -0.289915 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.375986 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.204741 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.375986 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.449145 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.218606 | | 3 2 1 1 | 4 2 2 2 | 15 13 | (-) 279 | 0.211634 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.218606 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.204741 | | 3 2 1 1 | 2 4 2 2 | 13 15 | (-) 321 | 0.211634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9152 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 : 14.2532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3501 % Double Excitation Contribution (+/-): 0.0103 % / 99.6395 % ||T1||/||T2|| : 0.0593 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 | 5 | | -0.021863 | | 4 1 | 2 2 | 6 | | 0.047990 | | 4 1 | 3 2 | 7 | | -0.026689 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.512538 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.214619 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.377162 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.512538 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | 0.214619 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.377162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.011834 Printed all double excitations greater than 0.199650 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= 0.523795 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298050 8.110357 2 0.390958 10.638505 3 0.523823 14.253948 Converged root to diff. -0.000028 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -6.954496855484841 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0017 % Double Excitation Contribution (+/-): 0.0070 % / 2.9913 % ||T1||/||T2|| : 5.6879 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 | 5 | | 0.979880 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.082345 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.076004 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | 0.063267 | | 4 1 1 1 | 3 4 1 2 | 3 26 | (-) 687 | 0.076454 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.060014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.196979 Printed all double excitations greater than 0.034631 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0202 % / 99.9798 % ||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 | 12 12 | (-) 254 | -0.289915 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.375986 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.204741 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.375986 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.449145 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.218606 | | 3 2 1 1 | 4 2 2 2 | 15 13 | (-) 279 | 0.211634 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.218606 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.204741 | | 3 2 1 1 | 2 4 2 2 | 13 15 | (-) 321 | 0.211634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9152 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 : 14.2539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3501 % Double Excitation Contribution (+/-): 0.0103 % / 99.6396 % ||T1||/||T2|| : 0.0593 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 | 5 | | -0.021862 | | 4 1 | 2 2 | 6 | | 0.047990 | | 4 1 | 3 2 | 7 | | -0.026689 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.512538 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.214619 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.377162 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.512538 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | 0.214619 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.377162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.011834 Printed all double excitations greater than 0.199650 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= 0.390958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298056 8.110524 2 0.391266 10.646890 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= 0.391266 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298056 8.110524 2 0.391265 10.646871 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.087054504654811 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0017 % Double Excitation Contribution (+/-): 0.0070 % / 2.9913 % ||T1||/||T2|| : 5.6879 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 | 5 | | 0.979880 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.082345 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.076004 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | 0.063267 | | 4 1 1 1 | 3 4 1 2 | 3 26 | (-) 687 | 0.076454 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.060014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.196979 Printed all double excitations greater than 0.034631 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0203 % / 99.9797 % ||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 | 12 12 | (-) 254 | -0.289859 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.375932 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.204716 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.375932 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.449104 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.218676 | | 3 2 1 1 | 4 2 2 2 | 15 13 | (-) 279 | 0.211615 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.218676 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.204716 | | 3 2 1 1 | 2 4 2 2 | 13 15 | (-) 321 | 0.211615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9151 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= 0.298056 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298079 8.111153 Converged root to diff. -0.000023 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.180240412318912 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0056 % Double Excitation Contribution (+/-): 0.0070 % / 2.9874 % ||T1||/||T2|| : 5.6918 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 | 5 | | 0.979899 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.082255 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.075939 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | 0.063227 | | 4 1 1 1 | 3 4 1 2 | 3 26 | (-) 687 | 0.076412 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.060002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.196983 Printed all double excitations greater than 0.034608 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.4113360071 Total MP2 energy: -7.4643442199 Total CC2 energy: -7.4645341026 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.0844524 | 2.29807 | 18535.152 | 97.11 | | ^1A1 | 2 | 0.2133560 | 5.80571 | 46826.227 | 96.07 | | ^1A1 | 3 | 0.2191597 | 5.96364 | 48099.995 | 95.02 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0598293 | 1.62804 | 13131.011 | 99.60 | | ^3A1 | 2 | 0.1879651 | 5.11479 | 41253.573 | 99.19 | | ^3A1 | 3 | 0.2181482 | 5.93612 | 47878.003 | 98.93 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1403116 | 3.81807 | 30794.844 | 95.57 | | ^1B1 | 2 | 0.2294331 | 6.24319 | 50354.751 | 95.27 | | ^1B1 | 3 | 0.3151665 | 8.57612 | 69171.058 | 95.73 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1051333 | 2.86082 | 23074.092 | 99.57 | | ^3B1 | 2 | 0.2199936 | 5.98633 | 48283.006 | 98.82 | | ^3B1 | 3 | 0.2973972 | 8.09259 | 65271.135 | 99.18 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1403116 | 3.81807 | 30794.844 | 95.57 | | ^1B2 | 2 | 0.2294331 | 6.24319 | 50354.751 | 95.27 | | ^1B2 | 3 | 0.3151665 | 8.57612 | 69171.058 | 95.73 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1051333 | 2.86082 | 23074.092 | 99.57 | | ^3B2 | 2 | 0.2199936 | 5.98633 | 48283.006 | 98.82 | | ^3B2 | 3 | 0.2973972 | 8.09259 | 65271.135 | 99.18 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3068143 | 8.34884 | 67337.964 | 94.92 | | ^1A2 | 2 | 0.6345488 | 17.26695 | 139267.374 | 0.13 | | ^1A2 | 3 | 0.7104529 | 19.33241 | 155926.387 | 38.90 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3071203 | 8.35717 | 67405.113 | 99.19 | | ^3A2 | 2 | 0.6341386 | 17.25579 | 139177.324 | 0.00 | | ^3A2 | 3 | 0.7157991 | 19.47789 | 157099.752 | 53.77 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.3800817358 2 ^1A1 -7.2511781127 3 ^1A1 -7.2453743976 1 ^3A1 -7.4047048120 2 ^3A1 -7.2765689915 3 ^3A1 -7.2463858693 1 ^1B1 -7.3242224660 2 ^1B1 -7.2351009719 3 ^1B1 -7.1493675713 1 ^3B1 -7.3594008021 2 ^3B1 -7.2445405387 3 ^3B1 -7.1671369251 1 ^1B2 -7.3242224660 2 ^1B2 -7.2351009719 3 ^1B2 -7.1493675713 1 ^3B2 -7.3594008021 2 ^3B2 -7.2445405387 3 ^3B2 -7.1671369251 1 ^1A2 -7.1577197606 2 ^1A2 -6.8299852530 3 ^1A2 -6.7540812010 1 ^3A2 -7.1574138054 2 ^3A2 -6.8303955497 3 ^3A2 -6.7487349569 Total SCF energy: -7.4113360071 Total RSTAR energy: -7.4645341026 Total CCSD energy: -7.4778879341 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.0787981 | 2.14421 | 17294.184 | 90.87 | | ^1A1 | 2 | 0.2065516 | 5.62056 | 45332.842 | 89.28 | | ^1A1 | 3 | 0.2140146 | 5.82363 | 46970.780 | 89.88 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0615502 | 1.67487 | 13508.713 | 99.00 | | ^3A1 | 2 | 0.1846647 | 5.02498 | 40529.219 | 97.63 | | ^3A1 | 3 | 0.2131182 | 5.79924 | 46774.043 | 97.20 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1319742 | 3.59120 | 28964.990 | 88.11 | | ^1B1 | 2 | 0.2243916 | 6.10601 | 49248.268 | 89.10 | | ^1B1 | 3 | 0.3053938 | 8.31019 | 67026.197 | 87.91 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1044561 | 2.84240 | 22925.469 | 98.39 | | ^3B1 | 2 | 0.2154559 | 5.86285 | 47287.111 | 97.17 | | ^3B1 | 3 | 0.2908348 | 7.91402 | 63830.856 | 97.27 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1319742 | 3.59120 | 28964.990 | 88.11 | | ^1B2 | 2 | 0.2243916 | 6.10601 | 49248.268 | 89.10 | | ^1B2 | 3 | 0.3053938 | 8.31019 | 67026.197 | 87.91 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1044561 | 2.84240 | 22925.469 | 98.39 | | ^3B2 | 2 | 0.2154559 | 5.86285 | 47287.111 | 97.17 | | ^3B2 | 3 | 0.2908348 | 7.91402 | 63830.856 | 97.27 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2968319 | 8.07721 | 65147.068 | 86.30 | | ^1A2 | 2 | 0.4164918 | 11.33332 | 91409.378 | 3.31 | | ^1A2 | 3 | 0.5536319 | 15.06509 | 121508.149 | 1.50 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2988624 | 8.13246 | 65592.704 | 97.16 | | ^3A2 | 2 | 0.4027253 | 10.95871 | 88387.979 | 0.00 | | ^3A2 | 3 | 0.5354513 | 14.57037 | 117517.978 | 0.40 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.3990898347 2 ^1A1 -7.2713363062 3 ^1A1 -7.2638733096 1 ^3A1 -7.4163377095 2 ^3A1 -7.2932232237 3 ^3A1 -7.2647697099 1 ^1B1 -7.3459137299 2 ^1B1 -7.2534963126 3 ^1B1 -7.1724941085 1 ^3B1 -7.3734318084 2 ^3B1 -7.2624319993 3 ^3B1 -7.1870531527 1 ^1B2 -7.3459137299 2 ^1B2 -7.2534963126 3 ^1B2 -7.1724941085 1 ^3B2 -7.3734318084 2 ^3B2 -7.2624319993 3 ^3B2 -7.1870531527 1 ^1A2 -7.1810560470 2 ^1A2 -7.0613961605 3 ^1A2 -6.9242560669 1 ^3A2 -7.1790255832 2 ^3A2 -7.0751626662 3 ^3A2 -6.9424366233 Total SCF energy: -7.4113360071 Total RSTAR energy: -7.4778879341 Total CC3 energy: -7.4783198174 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.0778257 | 2.11775 | 17080.771 | 90.32 | | ^1A1 | 2 | 0.2055142 | 5.59233 | 45105.158 | 88.74 | | ^1A1 | 3 | 0.2132244 | 5.80213 | 46797.354 | 89.46 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0614518 | 1.67219 | 13487.106 | 98.96 | | ^3A1 | 2 | 0.1840018 | 5.00694 | 40383.721 | 97.49 | | ^3A1 | 3 | 0.2122957 | 5.77686 | 46593.529 | 97.04 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1309334 | 3.56288 | 28736.553 | 87.50 | | ^1B1 | 2 | 0.2235022 | 6.08180 | 49053.054 | 88.55 | | ^1B1 | 3 | 0.3044210 | 8.28372 | 66812.679 | 87.30 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1040456 | 2.83123 | 22835.379 | 98.29 | | ^3B1 | 2 | 0.2146496 | 5.84091 | 47110.130 | 97.02 | | ^3B1 | 3 | 0.2900725 | 7.89327 | 63663.554 | 97.10 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1309334 | 3.56288 | 28736.553 | 87.50 | | ^1B2 | 2 | 0.2235022 | 6.08180 | 49053.054 | 88.55 | | ^1B2 | 3 | 0.3044210 | 8.28372 | 66812.679 | 87.30 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1040456 | 2.83123 | 22835.379 | 98.29 | | ^3B2 | 2 | 0.2146496 | 5.84091 | 47110.130 | 97.02 | | ^3B2 | 3 | 0.2900725 | 7.89327 | 63663.554 | 97.10 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2957066 | 8.04659 | 64900.093 | 85.47 | | ^1A2 | 2 | 0.4053917 | 11.03127 | 88973.202 | 3.43 | | ^1A2 | 3 | 0.5422015 | 14.75405 | 118999.473 | 1.30 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2980794 | 8.11115 | 65420.867 | 97.01 | | ^3A2 | 2 | 0.3912653 | 10.64687 | 85872.809 | 0.00 | | ^3A2 | 3 | 0.5238230 | 14.25395 | 114965.850 | 0.35 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.4004940988 2 ^1A1 -7.2728055958 3 ^1A1 -7.2650953810 1 ^3A1 -7.4168680384 2 ^3A1 -7.2943180433 3 ^3A1 -7.2660240746 1 ^1B1 -7.3473864448 2 ^1B1 -7.2548176548 3 ^1B1 -7.1738988482 1 ^3B1 -7.3742741730 2 ^3B1 -7.2636702672 3 ^3B1 -7.1882473201 1 ^1B2 -7.3473864448 2 ^1B2 -7.2548176548 3 ^1B2 -7.1738988482 1 ^3B2 -7.3742741730 2 ^3B2 -7.2636702672 3 ^3B2 -7.1882473201 1 ^1A2 -7.1826132333 2 ^1A2 -7.0729280748 3 ^1A2 -6.9361183168 1 ^3A2 -7.1802404123 2 ^3A2 -7.0870545047 3 ^3A2 -6.9544968555 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 709.430 122.174 Date and time (Linux) : Wed Oct 9 17:24:05 2019 Host name : nazare063.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 11 minutes 50 seconds Total wall time used in DALTON: 2 minutes 2 seconds Date and time (Linux) : Wed Oct 9 17:24:05 2019 Host name : nazare063.cluster