************************************************************************ *************** 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 15:32:13 2019 Host name : nazare064.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 2.200 ******************************************************************* *********** 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: 5.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 5 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.80714165 Isotope 1 5 : 0.00000000 0.00000000 -1.39285835 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 --------------- B 11.009305 F 18.998403 Total mass: 30.007708 amu Natural abundance: 80.100 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- B 1 5.0000 27 15 [9s4p1d|3s2p1d] F 1 9.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 54 30 ---------------------------------------------------------------------- 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 B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.3928583483 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8071416517 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 B z 3 2 F z 6 Symmetry B1 ( 2) 3 B x 1 4 F x 4 Symmetry B2 ( 3) 5 B y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- B F ------ ------ B : 0.000000 F : 1.164190 0.000000 Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.164190 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 9.446954 0.000000 1.000000 0.000000 IC 9.446954 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 53496.50 MHz ( 1.784451 cm-1) @ Nuclear repulsion energy : 20.454545454545 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 6 6 2 Symmetry A1 ( 1) 1 B s 1 2 B s 2 3 B s 3 4 B pz 6 5 B pz 9 6 B dxx 10 7 B dyy 13 8 B dzz 15 9 F s 16 10 F s 17 11 F s 18 12 F pz 21 13 F pz 24 14 F dxx 25 15 F dyy 28 16 F dzz 30 Symmetry B1 ( 2) 17 B px 4 18 B px 7 19 B dxz 12 20 F px 19 21 F px 22 22 F dxz 27 Symmetry B2 ( 3) 23 B py 5 24 B py 8 25 B dyz 14 26 F py 20 27 F py 23 28 F dyz 29 Symmetry A2 ( 4) 29 B dxy 11 30 F dxy 26 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 0.29998312 0.76248100 2.54336284 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 28697 ( 26.5% ) HERMIT - Megabytes written: 0.330 Total CPU time used in HERMIT: 0.09 seconds Total wall time used in HERMIT: 0.10 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: 6 2 2 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 -26.385446 -7.710694 -1.752730 -0.796291 -0.383444 -0.156495 Huckel EWMO eigenvalues for symmetry : 2 -0.779080 -0.260820 Huckel EWMO eigenvalues for symmetry : 3 -0.779080 -0.260820 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:32:13 2019 Host name : nazare064.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ 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 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 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 14 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 -123.899414375 1.75D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.998919 @ MULPOP B 0.21; F -0.21; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.081965625 3.94D-01 -1.83D-01 5 1 1 0 Virial theorem: -V/T = 1.995679 @ MULPOP B -0.00; F 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -124.094133934 1.05D-01 -1.22D-02 5 1 1 0 Virial theorem: -V/T = 1.998536 @ MULPOP B -0.04; F 0.04; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -124.095157357 4.86D-02 -1.02D-03 5 1 1 0 Virial theorem: -V/T = 1.997206 @ MULPOP B -0.03; F 0.03; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -124.095276353 9.32D-03 -1.19D-04 5 1 1 0 Virial theorem: -V/T = 1.997795 @ MULPOP B -0.04; F 0.04; ----------------------------------------------------------------------------- @ 6 -124.095284712 1.59D-03 -8.36D-06 5 1 1 0 Virial theorem: -V/T = 1.997711 @ MULPOP B -0.04; F 0.04; ----------------------------------------------------------------------------- @ 7 -124.095284877 1.41D-04 -1.65D-07 5 1 1 0 Virial theorem: -V/T = 1.997723 @ MULPOP B -0.04; F 0.04; ----------------------------------------------------------------------------- @ 8 -124.095284880 2.67D-05 -3.27D-09 5 1 1 0 Virial theorem: -V/T = 1.997722 @ MULPOP B -0.04; F 0.04; ----------------------------------------------------------------------------- @ 9 -124.095284880 2.77D-06 -1.01D-10 5 1 1 0 Virial theorem: -V/T = 1.997723 @ MULPOP B -0.04; F 0.04; ----------------------------------------------------------------------------- @ 10 -124.095284880 4.10D-07 -1.28D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -124.095284880154 4.10D-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 : 14 Orbital occupations : 5 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.40556058 -7.69715048 -1.76010788 -0.89827589 -0.39001484 0.24367350 0.45805198 0.79253511 0.88359968 1.24605453 1.69286791 1.76567213 2.31653875 3.89266075 4.63238204 8.01969389 2 B1 -0.78257057 0.12254631 0.48386789 1.07392096 1.50111255 4.12264846 3 B2 -0.78257057 0.12254631 0.48386789 1.07392096 1.50111255 4.12264846 4 A2 0.88359968 3.89266075 E(LUMO) : 0.12254631 au (symmetry 2) - E(HOMO) : -0.39001484 au (symmetry 1) ------------------------------------------ gap : 0.51256115 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.033 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.095284880154 @ Nuclear repulsion: 20.454545454545 @ Electronic energy: -144.549830334699 @ Final gradient norm: 0.000000409796 Date and time (Linux) : Wed Oct 9 15:32:13 2019 Host name : nazare064.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :s 0.0003 1.0026 -0.0220 -0.0020 -0.0218 -0.0976 0.5379 2 B :s 0.0009 0.0151 0.2606 -0.4941 0.6887 -0.2711 2.3690 3 B :s -0.0002 -0.0049 -0.1277 0.2661 0.2328 1.0467 -3.2735 4 B :pz 0.0005 0.0134 0.2466 -0.4002 -0.5599 0.1473 -0.7748 5 B :pz 0.0001 -0.0066 -0.1191 0.2269 0.1320 1.1226 0.8227 6 B :dxx 0.0000 -0.0020 -0.0151 0.0178 0.0113 -0.0309 0.1872 7 B :dyy 0.0000 -0.0020 -0.0151 0.0178 0.0113 -0.0309 0.1872 8 B :dzz 0.0000 0.0013 0.0318 -0.0447 -0.0351 0.0055 0.1785 9 F :s 1.0007 0.0003 0.0009 -0.0049 -0.0044 0.0342 -0.0147 10 F :s 0.0046 0.0049 0.9430 0.2420 -0.1170 -0.1913 -0.0130 11 F :s -0.0025 -0.0124 -0.1451 0.2324 0.0227 -0.8044 0.1327 12 F :pz -0.0013 -0.0039 -0.1503 0.8962 0.1860 0.0268 0.1081 13 F :pz 0.0013 0.0063 0.0697 -0.1268 -0.0316 0.0516 -0.0711 14 F :dxx -0.0007 0.0002 0.0003 0.0013 0.0016 0.0176 -0.0061 15 F :dyy -0.0007 0.0002 0.0003 0.0013 0.0016 0.0176 -0.0061 16 F :dzz -0.0006 0.0009 0.0132 -0.0191 -0.0050 0.0091 -0.0067 Orbital 8 9 10 11 12 13 14 1 B :s 0.1109 -0.0000 -0.8368 -0.1839 -0.1086 -0.6755 -0.0000 2 B :s 0.6395 -0.0000 -3.8673 0.8092 0.6263 -1.7996 -0.0000 3 B :s -1.0347 0.0000 2.0944 1.0637 0.6313 1.1018 0.0000 4 B :pz 0.7939 -0.0000 -2.0800 -1.4184 0.5398 -1.9833 -0.0000 5 B :pz -0.9859 0.0000 1.1951 0.6427 0.0881 0.4184 0.0000 6 B :dxx 0.2902 0.4984 0.3356 -0.4816 -0.4992 -0.1542 0.0622 7 B :dyy 0.2902 -0.4984 0.3356 -0.4816 -0.4992 -0.1542 -0.0622 8 B :dzz -0.4440 0.0000 -0.1927 -1.2006 0.2238 -0.6129 0.0000 9 F :s -0.0529 -0.0000 0.0502 0.1856 0.0519 -0.7239 -0.0000 10 F :s -0.2976 -0.0000 0.5387 0.8761 0.1396 -2.7780 -0.0000 11 F :s 0.8883 0.0000 0.8032 0.2561 -1.0813 5.5742 -0.0000 12 F :pz 0.5655 0.0000 0.2499 -0.3262 1.2812 0.0058 0.0000 13 F :pz -0.3478 -0.0000 -1.7242 -0.3342 -1.3618 -1.2953 -0.0000 14 F :dxx -0.0172 0.0144 0.0358 0.0371 0.0121 -0.0907 -0.5021 15 F :dyy -0.0172 -0.0144 0.0358 0.0371 0.0121 -0.0907 0.5021 16 F :dzz 0.0010 0.0000 -0.0283 0.0605 0.0222 -0.2483 0.0000 Orbital 15 1 B :s -0.7087 2 B :s -2.8115 3 B :s 1.5079 4 B :pz -1.9413 5 B :pz 0.8932 6 B :dxx 0.1390 7 B :dyy 0.1390 8 B :dzz -0.2441 9 F :s -0.3230 10 F :s -1.2291 11 F :s 2.7619 12 F :pz 0.0127 13 F :pz -1.1536 14 F :dxx -0.3156 15 F :dyy -0.3156 16 F :dzz 0.6190 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :px -0.2396 -0.5670 1.7273 0.2070 -0.3187 0.4084 2 B :px 0.0793 -0.5501 -1.7318 0.0733 -0.1977 -0.1529 3 B :dxz -0.0533 -0.0090 -0.0175 1.2109 -0.4227 0.3932 4 F :px -0.9271 0.3271 -0.1364 -0.3785 -1.3010 0.1169 5 F :px 0.0181 0.1498 0.0009 -0.3568 2.0363 -0.4421 6 F :dxz 0.0217 0.0060 -0.0280 -0.0287 0.0499 1.0401 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :py -0.2396 -0.5670 1.7273 0.2070 -0.3187 0.4084 2 B :py 0.0793 -0.5501 -1.7318 0.0733 -0.1977 -0.1529 3 B :dyz -0.0533 -0.0090 -0.0175 1.2109 -0.4227 0.3932 4 F :py -0.9271 0.3271 -0.1364 -0.3785 -1.3010 0.1169 5 F :py 0.0181 0.1498 0.0009 -0.3568 2.0363 -0.4421 6 F :dyz 0.0217 0.0060 -0.0280 -0.0287 0.0499 1.0401 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 B :dxy -0.9969 -0.1244 2 F :dxy -0.0287 1.0042 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 15:32:13 2019 Host name : nazare064.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster MP2 energy : -124.3514055607108304 Iter. 1: Coupled cluster CC2 energy : -124.3511276069443596 Iter. 2: Coupled cluster CC2 energy : -124.3543993549870521 Iter. 3: Coupled cluster CC2 energy : -124.3554278346795883 Iter. 4: Coupled cluster CC2 energy : -124.3554144321813624 Iter. 5: Coupled cluster CC2 energy : -124.3554092145213446 Iter. 6: Coupled cluster CC2 energy : -124.3554106446527783 Iter. 7: Coupled cluster CC2 energy : -124.3554107730605125 Iter. 8: Coupled cluster CC2 energy : -124.3554106659201040 Iter. 9: Coupled cluster CC2 energy : -124.3554106624917637 CC2 energy converged to within 0.10D-07 is -124.355410662492 Final 2-norm of the CC vector function: 5.05626318D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0952848802 Total MP2 energy: -124.3514055607 Total CC2 energy: -124.3554106625 +--------------------------------------------+ ! 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: 3902 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 61 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3905067435 10.6262290351 2 0.5026328059 13.6773343970 3 0.5599006284 15.2356711195 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.964903918948963 @@ 1 2 -123.852777856622197 @@ 1 3 -123.795510034065757 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6070 % Double Excitation Contribution : 2.3930 % ||T1||/||T2|| : 6.3866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.978102 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.041757 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.094300 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.034386 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.031299 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.034388 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.031299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.197593 Printed all double excitations greater than 0.030938 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7283 % Double Excitation Contribution : 4.2717 % ||T1||/||T2|| : 4.7339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.672648 | | 3 3 | 1 1 | 61 | | 0.672653 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.076426 | | 2 2 2 2 | 2 1 1 1 | 57 56 | 1652 | -0.042784 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.076426 | | 3 3 3 3 | 2 1 1 1 | 62 61 | 1952 | 0.042784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.195682 Printed all double excitations greater than 0.041336 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3399 % Double Excitation Contribution : 5.6601 % ||T1||/||T2|| : 4.0826 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | -0.400255 | | 2 2 | 1 1 | 56 | | 0.602892 | | 3 3 | 1 1 | 61 | | 0.602885 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.073741 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.122215 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.073742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.194258 Printed all double excitations greater than 0.047582 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 61 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3477545526 9.4628827417 2 0.4679326889 12.7330961813 3 0.4862862573 13.2325221834 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.007656109888075 @@ 1 2 -123.887477973618218 @@ 1 3 -123.869124405192139 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5126 % Double Excitation Contribution (+/-): 0.1236 % / 0.3637 % ||T1||/||T2|| : 14.2892 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.979539 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.031311 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.018863 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.014134 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.014270 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.014134 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.014270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.199512 Printed all double excitations greater than 0.013962 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6483 % Double Excitation Contribution (+/-): 0.6766 % / 0.6751 % ||T1||/||T2|| : 8.5430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.664093 | | 3 3 | 1 1 | 61 | | 0.664137 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.053640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9407 Printed all single excitations greater than 0.198644 Printed all double excitations greater than 0.023252 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4762 % Double Excitation Contribution (+/-): 0.4004 % / 1.1233 % ||T1||/||T2|| : 8.0391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.678571 | | 3 3 | 1 1 | 61 | | 0.678580 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.062491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.198470 Printed all double excitations greater than 0.024688 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2584984712 7.0341012177 2 0.5333122458 14.5121644252 3 0.6055097862 16.4767594340 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.096912191286592 @@ 2 2 -123.822098416661802 @@ 2 3 -123.749900876336554 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6091 % Double Excitation Contribution : 2.3909 % ||T1||/||T2|| : 6.3894 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.967884 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.051512 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.045814 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.055114 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.045258 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.046286 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.045258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.197595 Printed all double excitations greater than 0.030925 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2982 % Double Excitation Contribution : 2.7018 % ||T1||/||T2|| : 6.0011 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.963600 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.129376 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.034416 | | 2 1 1 1 | 1 5 2 4 | 6 38 | 1412 | -0.039453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.197280 Printed all double excitations greater than 0.032874 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5211 % Double Excitation Contribution : 5.4789 % ||T1||/||T2|| : 4.1535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.934193 | | 2 1 | 2 4 | 17 | | -0.198285 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 5 3 | 23 27 | 1011 | 0.067051 | | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.103079 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.091050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.194444 Printed all double excitations greater than 0.046814 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1416315627 3.8539908691 2 0.5060668583 13.7707797175 3 0.5803287773 15.7915493272 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.213779099785640 @@ 2 2 -123.849343804178645 @@ 2 3 -123.775081885193799 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7366 % Double Excitation Contribution (+/-): 0.0550 % / 0.2083 % ||T1||/||T2|| : 19.4601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.955724 | | 2 1 | 2 5 | 22 | | -0.283612 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.019174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.199736 Printed all double excitations greater than 0.010264 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7053 % Double Excitation Contribution (+/-): 0.0552 % / 0.2394 % ||T1||/||T2|| : 18.3948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.277815 | | 2 1 | 2 5 | 22 | | 0.956227 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.012762 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.011367 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.014691 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.019976 | | 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.012626 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.017681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.199705 Printed all double excitations greater than 0.010857 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1693 % Double Excitation Contribution (+/-): 0.5870 % / 1.2438 % ||T1||/||T2|| : 7.3228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.951384 | | 2 1 | 2 4 | 17 | | -0.254301 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | -0.029856 | | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.043256 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.040239 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.045456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198161 Printed all double excitations greater than 0.027061 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2584984712 7.0341012177 2 0.5333122458 14.5121644252 3 0.6055097862 16.4767594340 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.096912191286606 @@ 3 2 -123.822098416661817 @@ 3 3 -123.749900876336568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6091 % Double Excitation Contribution : 2.3909 % ||T1||/||T2|| : 6.3894 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.967884 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.051512 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.045814 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.055114 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.045258 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.046286 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.045258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.197595 Printed all double excitations greater than 0.030925 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2982 % Double Excitation Contribution : 2.7018 % ||T1||/||T2|| : 6.0011 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.963600 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.129376 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.034416 | | 3 1 1 1 | 1 5 2 4 | 6 38 | 1412 | -0.039453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.197280 Printed all double excitations greater than 0.032874 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5211 % Double Excitation Contribution : 5.4789 % ||T1||/||T2|| : 4.1535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.934193 | | 3 1 | 2 4 | 17 | | -0.198285 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 5 3 | 23 27 | 1011 | 0.067051 | | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.091050 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.103079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.194444 Printed all double excitations greater than 0.046814 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1416315627 3.8539908691 2 0.5060668583 13.7707797175 3 0.5803287773 15.7915493272 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.213779099785654 @@ 3 2 -123.849343804178645 @@ 3 3 -123.775081885193799 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7366 % Double Excitation Contribution (+/-): 0.0550 % / 0.2083 % ||T1||/||T2|| : 19.4601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.955724 | | 3 1 | 2 5 | 22 | | -0.283612 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.019174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.199736 Printed all double excitations greater than 0.010264 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7053 % Double Excitation Contribution (+/-): 0.0552 % / 0.2394 % ||T1||/||T2|| : 18.3948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.277815 | | 3 1 | 2 5 | 22 | | 0.956227 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.012762 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.011367 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.014691 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.019976 | | 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.012626 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.017681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.199705 Printed all double excitations greater than 0.010857 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1693 % Double Excitation Contribution (+/-): 0.5870 % / 1.2438 % ||T1||/||T2|| : 7.3228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.951384 | | 3 1 | 2 4 | 17 | | -0.254301 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | -0.029856 | | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.045456 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.043256 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.040239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198161 Printed all double excitations greater than 0.027061 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no.801 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5016514603 13.6506306264 2 0.5026327003 13.6773315241 3 0.8433860201 22.9497010303 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.853759202164767 @@ 4 2 -123.852777962201444 @@ 4 3 -123.512024642388866 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0843 % Double Excitation Contribution : 4.9157 % ||T1||/||T2|| : 4.3981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.669648 | | 3 2 | 1 1 | 11 | | -0.669647 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.069283 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.069283 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.069283 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.069283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.195022 Printed all double excitations greater than 0.044343 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4578 % Double Excitation Contribution : 5.5422 % ||T1||/||T2|| : 4.1284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.668172 | | 3 2 | 1 1 | 11 | | 0.668172 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.079449 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.072386 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.072386 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.079449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.194379 Printed all double excitations greater than 0.047084 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6267 % Double Excitation Contribution : 6.3733 % ||T1||/||T2|| : 3.8328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 17 | | 0.664956 | | 3 2 | 2 1 | 12 | | 0.665032 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | -0.079476 | | 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | -0.073459 | | 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | -0.073450 | | 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | -0.079465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.193522 Printed all double excitations greater than 0.050491 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 11 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 0.4862856952 13.2325068880 2 0.4999768824 13.6050630432 3 0.8422055786 22.9175795825 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.869124967288386 @@ 4 2 -123.855433780088333 @@ 4 3 -123.513205083911927 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4762 % Double Excitation Contribution (+/-): 0.4005 % / 1.1233 % ||T1||/||T2|| : 8.0391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.678575 | | 3 2 | 1 1 | 11 | | 0.678575 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.033031 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.029460 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.029460 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.033031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.198470 Printed all double excitations greater than 0.024688 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2518 % Double Excitation Contribution (+/-): 0.4253 % / 1.3230 % ||T1||/||T2|| : 7.4967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.680755 | | 3 2 | 1 1 | 11 | | -0.680755 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.038765 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.031559 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.031559 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.038765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.198244 Printed all double excitations greater than 0.026444 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9087 % Double Excitation Contribution (+/-): 0.5592 % / 1.5320 % ||T1||/||T2|| : 6.8424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 17 | | 0.673355 | | 3 2 | 2 1 | 12 | | 0.673355 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | 0.030277 | | 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | 0.039321 | | 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | 0.036270 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | -0.030277 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | 0.036270 | | 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | 0.039321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.197898 Printed all double excitations greater than 0.028922 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -124.3554106624917637 Iter. 1: Coupled cluster CCSD energy : -124.3579920640364946 Iter. 2: Coupled cluster CCSD energy : -124.3657903284824187 Iter. 3: Coupled cluster CCSD energy : -124.3663012246607309 Iter. 4: Coupled cluster CCSD energy : -124.3661361712833724 Iter. 5: Coupled cluster CCSD energy : -124.3661359567743290 Iter. 6: Coupled cluster CCSD energy : -124.3661123729813198 Iter. 7: Coupled cluster CCSD energy : -124.3661106865160662 Iter. 8: Coupled cluster CCSD energy : -124.3661104674784497 Iter. 9: Coupled cluster CCSD energy : -124.3661104921159932 Iter. 10: Coupled cluster CCSD energy : -124.3661104157176993 Iter. 11: Coupled cluster CCSD energy : -124.3661104201385967 CCSD energy converged to within 0.10D-07 is -124.366110420139 Final 2-norm of the CC vector function: 3.59244945D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0952848802 Total RSTAR energy: -124.3554106625 Total CCSD energy: -124.3661104201 +--------------------------------------------+ ! 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: 3902 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 0.3927508354 10.6872938800 2 0.4657812142 12.6745515771 3 0.5259835116 14.3127394228 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.973359584768772 @@ 1 2 -123.900329205950257 @@ 1 3 -123.840126908518101 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3560 % Double Excitation Contribution : 4.6440 % ||T1||/||T2|| : 4.5314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.968157 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.055766 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.130924 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.059243 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.046250 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.044926 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.046250 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.044926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.195301 Printed all double excitations greater than 0.043100 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.2176 % Double Excitation Contribution : 56.7824 % ||T1||/||T2|| : 0.8724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 5 | 48 | | 0.200475 | | 2 2 | 1 1 | 56 | | -0.428963 | | 3 3 | 1 1 | 61 | | 0.428963 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.436953 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.274936 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.436952 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.274935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.131480 Printed all double excitations greater than 0.150708 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.6288 % Double Excitation Contribution : 26.3712 % ||T1||/||T2|| : 1.6709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.579851 | | 3 3 | 1 1 | 61 | | 0.579899 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.280962 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.172920 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.280896 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.172874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.171614 Printed all double excitations greater than 0.102706 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 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 0.3533184318 9.6142835954 2 0.4685479695 12.7498388190 3 0.4885599843 13.2943934412 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.012791988366786 @@ 1 2 -123.897562450632648 @@ 1 3 -123.877550435883421 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0907 % Double Excitation Contribution (+/-): 0.1512 % / 0.7581 % ||T1||/||T2|| : 10.4390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.978601 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.044518 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.031496 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.021502 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.021143 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.021502 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.021143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.199089 Printed all double excitations greater than 0.019072 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4204 % Double Excitation Contribution (+/-): 0.6281 % / 0.9516 % ||T1||/||T2|| : 7.8934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.664156 | | 3 3 | 1 1 | 61 | | 0.664155 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.043572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9403 Printed all single excitations greater than 0.198414 Printed all double excitations greater than 0.025137 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2947 % Double Excitation Contribution (+/-): 0.3941 % / 1.3113 % ||T1||/||T2|| : 7.5921 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.675651 | | 3 3 | 1 1 | 61 | | 0.675653 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.054231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.198287 Printed all double excitations greater than 0.026118 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 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 0.2584988929 7.0341126922 2 0.5227775309 14.2255002489 3 0.6136762475 16.6989801506 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.107611527251251 @@ 2 2 -123.843332889265980 @@ 2 3 -123.752434172663484 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2799 % Double Excitation Contribution : 4.7201 % ||T1||/||T2|| : 4.4929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.955675 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.088557 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.060053 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.092573 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.061998 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.061473 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.061998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.195223 Printed all double excitations greater than 0.043452 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3945 % Double Excitation Contribution : 10.6055 % ||T1||/||T2|| : 2.9033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.925036 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.279048 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.084299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.189097 Printed all double excitations greater than 0.065132 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4447 % Double Excitation Contribution : 8.5553 % ||T1||/||T2|| : 3.2693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.910769 | | 2 1 | 2 4 | 17 | | -0.209453 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 5 3 | 23 27 | 1011 | 0.058948 | | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.080763 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.067370 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.095782 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.111730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.191253 Printed all double excitations greater than 0.058499 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 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 0.1489287835 4.0525583468 2 0.5107839182 13.8991374469 3 0.5882276073 16.0064874261 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.217181636674681 @@ 2 2 -123.855326501922050 @@ 2 3 -123.777882812802858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5325 % Double Excitation Contribution (+/-): 0.0583 % / 0.4092 % ||T1||/||T2|| : 14.5910 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.954801 | | 2 1 | 2 5 | 22 | | -0.283371 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.019841 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.027640 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019076 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.013875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.199532 Printed all double excitations greater than 0.013675 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2005 % Double Excitation Contribution (+/-): 0.0817 % / 0.7178 % ||T1||/||T2|| : 11.1391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.274988 | | 2 1 | 2 5 | 22 | | 0.955539 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.022009 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019503 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.034705 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.033372 | | 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.026394 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.032862 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.019435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199199 Printed all double excitations greater than 0.017883 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9947 % Double Excitation Contribution (+/-): 0.4914 % / 1.5139 % ||T1||/||T2|| : 6.9906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.946940 | | 2 1 | 2 4 | 17 | | -0.267926 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.034921 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.028941 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.035932 | | 2 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | -0.031196 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.030751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.197985 Printed all double excitations greater than 0.028322 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 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 0.2584988929 7.0341126922 2 0.5227775309 14.2255002489 3 0.6136762475 16.6989801506 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.107611527251251 @@ 3 2 -123.843332889265980 @@ 3 3 -123.752434172663484 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2799 % Double Excitation Contribution : 4.7201 % ||T1||/||T2|| : 4.4929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.955675 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.088557 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.060053 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.092573 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.061998 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.061473 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.061998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.195223 Printed all double excitations greater than 0.043452 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3945 % Double Excitation Contribution : 10.6055 % ||T1||/||T2|| : 2.9033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.925036 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.279048 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.084299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.189097 Printed all double excitations greater than 0.065132 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4447 % Double Excitation Contribution : 8.5553 % ||T1||/||T2|| : 3.2693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.910769 | | 3 1 | 2 4 | 17 | | -0.209453 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 5 3 | 23 27 | 1011 | 0.058948 | | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.067370 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.080763 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.095782 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.111730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.191253 Printed all double excitations greater than 0.058499 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 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 0.1489287835 4.0525583468 2 0.5107839182 13.8991374469 3 0.5882276073 16.0064874261 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.217181636674681 @@ 3 2 -123.855326501922050 @@ 3 3 -123.777882812802858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5325 % Double Excitation Contribution (+/-): 0.0583 % / 0.4092 % ||T1||/||T2|| : 14.5910 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.954801 | | 3 1 | 2 5 | 22 | | -0.283371 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.019841 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.027640 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019076 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.013875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.199532 Printed all double excitations greater than 0.013675 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2005 % Double Excitation Contribution (+/-): 0.0817 % / 0.7178 % ||T1||/||T2|| : 11.1391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.274988 | | 3 1 | 2 5 | 22 | | 0.955539 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.022009 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019503 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.034705 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.033372 | | 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.026394 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.019435 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.032862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199199 Printed all double excitations greater than 0.017883 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9947 % Double Excitation Contribution (+/-): 0.4914 % / 1.5139 % ||T1||/||T2|| : 6.9906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.946940 | | 3 1 | 2 4 | 17 | | -0.267926 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.035932 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.034921 | | 3 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | -0.031196 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.030751 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.028941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.197985 Printed all double excitations greater than 0.028322 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 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 0.4657813066 12.6745540908 2 0.5050505175 13.7431236761 3 0.5259831222 14.3127288266 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.900329113572397 @@ 4 2 -123.861059902677795 @@ 4 3 -123.840127297921057 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.1636 % Double Excitation Contribution : 68.8364 % ||T1||/||T2|| : 0.6728 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.364262 | | 3 2 | 1 1 | 11 | | 0.364262 | | 4 1 | 1 5 | 9 | | 0.170236 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.742101 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.233469 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.233469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.111649 Printed all double excitations greater than 0.165935 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4061 % Double Excitation Contribution : 5.5939 % ||T1||/||T2|| : 4.1081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.664983 | | 3 2 | 1 1 | 11 | | -0.664983 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.062641 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.062641 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.062641 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.062641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.194326 Printed all double excitations greater than 0.047303 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.1488 % Double Excitation Contribution : 36.8512 % ||T1||/||T2|| : 1.3091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.537023 | | 3 2 | 1 1 | 11 | | 0.537023 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.520343 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.160122 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.160122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.158932 Printed all double excitations greater than 0.121410 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 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 0.4512720108 12.2797360699 2 0.4885613718 13.2944311990 3 0.5182604114 14.1025831746 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.914838409308331 @@ 4 2 -123.877549048308708 @@ 4 3 -123.847850008769583 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.6689 % Double Excitation Contribution (+/-): 0.6964 % / 49.6348 % ||T1||/||T2|| : 0.9934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.482600 | | 3 2 | 1 1 | 11 | | -0.482600 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.630210 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.203524 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.203524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.140952 Printed all double excitations greater than 0.141889 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2946 % Double Excitation Contribution (+/-): 0.3942 % / 1.3112 % ||T1||/||T2|| : 7.5920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.675656 | | 3 2 | 1 1 | 11 | | 0.675656 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.030159 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.030159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.198287 Printed all double excitations greater than 0.026118 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1011 % Double Excitation Contribution (+/-): 0.3998 % / 8.4992 % ||T1||/||T2|| : 3.1996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.652951 | | 3 2 | 1 1 | 11 | | -0.652951 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.239304 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.076171 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.076171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.190894 Printed all double excitations greater than 0.059662 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -124.3661104201385967 Iter. 1: Coupled cluster CC3 energy : -124.3723953410162721 Iter. 2: Coupled cluster CC3 energy : -124.3721043315712080 Iter. 3: Coupled cluster CC3 energy : -124.3724977964923966 Iter. 4: Coupled cluster CC3 energy : -124.3725587525014049 Iter. 5: Coupled cluster CC3 energy : -124.3725581814845782 Iter. 6: Coupled cluster CC3 energy : -124.3725577482236844 Iter. 7: Coupled cluster CC3 energy : -124.3725578966971881 Iter. 8: Coupled cluster CC3 energy : -124.3725578745617071 Iter. 9: Coupled cluster CC3 energy : -124.3725578836631627 CC3 energy converged to within 0.10D-07 is -124.372557883663 Final 2-norm of the CC vector function: 4.01787542D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0952848802 Total RSTAR energy: -124.3661104201 Total CC3 energy: -124.3725578837 +--------------------------------------------+ ! 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: 3902 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= 0.525984 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3861944267 10.5088849235 2 0.4429827087 12.0541726851 3 0.4991635726 13.5829317588 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.986363457006249 @@ 1 2 -123.929575174953243 @@ 1 3 -123.873394311022025 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4726 % Double Excitation Contribution : 5.5274 % ||T1||/||T2|| : 4.1342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.964578 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.060885 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.134293 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.059477 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.056622 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.052827 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.056622 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.052827 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.047038 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.047038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.194394 Printed all double excitations greater than 0.047021 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.3643 % Double Excitation Contribution : 74.6357 % ||T1||/||T2|| : 0.5830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 5 | 48 | | 0.212847 | | 2 2 | 1 1 | 56 | | -0.312270 | | 3 3 | 1 1 | 61 | | 0.312270 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.509684 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.310381 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.509683 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.310381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.100726 Printed all double excitations greater than 0.172784 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.0315 % Double Excitation Contribution : 81.9685 % ||T1||/||T2|| : 0.4690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | -0.252052 | | 1 1 | 3 5 | 47 | | -0.115997 | | 2 2 | 1 1 | 56 | | 0.213850 | | 3 3 | 1 1 | 61 | | 0.213851 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.526901 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.332956 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.526901 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.332956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.084927 Printed all double excitations greater than 0.181073 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= 0.499164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386303 10.511830 2 0.443240 12.061177 3 0.499409 13.589609 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= 0.499409 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386302 10.511807 2 0.443238 12.061128 3 0.499407 13.589564 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.873150565864620 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4801 % Double Excitation Contribution : 5.5199 % ||T1||/||T2|| : 4.1372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.964612 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.060836 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.134253 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.059485 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.056544 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.052772 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.056544 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.052772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.194402 Printed all double excitations greater than 0.046989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.4587 % Double Excitation Contribution : 74.5413 % ||T1||/||T2|| : 0.5844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 5 | 48 | | 0.212885 | | 2 2 | 1 1 | 56 | | -0.312966 | | 3 3 | 1 1 | 61 | | 0.312966 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.509295 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.310302 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.509295 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.310302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.100913 Printed all double excitations greater than 0.172675 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.1662 % Double Excitation Contribution : 81.8338 % ||T1||/||T2|| : 0.4712 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | -0.252871 | | 1 1 | 3 5 | 47 | | -0.115971 | | 2 2 | 1 1 | 56 | | 0.214880 | | 3 3 | 1 1 | 61 | | 0.214880 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.526329 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.332920 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.526329 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.332920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.085244 Printed all double excitations greater than 0.180924 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= 0.443238 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386525 10.517867 2 0.443758 12.075277 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= 0.443758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386523 10.517821 2 0.443755 12.075177 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -123.928803291127551 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4996 % Double Excitation Contribution : 5.5004 % ||T1||/||T2|| : 4.1449 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.964694 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.060744 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.134215 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.059492 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.056242 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.052572 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.056242 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.052572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.194422 Printed all double excitations greater than 0.046906 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.6601 % Double Excitation Contribution : 74.3399 % ||T1||/||T2|| : 0.5875 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 5 | 48 | | 0.212945 | | 2 2 | 1 1 | 56 | | -0.314455 | | 3 3 | 1 1 | 61 | | 0.314455 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.508475 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.310103 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.508475 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.310103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.101312 Printed all double excitations greater than 0.172441 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.386523 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386737 10.523648 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.386737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386736 10.523630 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -123.985821596881593 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5173 % Double Excitation Contribution : 5.4827 % ||T1||/||T2|| : 4.1520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.964771 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.060656 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.134163 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.059510 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.055997 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.052407 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.055997 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.052407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.194440 Printed all double excitations greater than 0.046830 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 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= 0.488560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3470481037 9.4436592882 2 0.4705492795 12.8042972336 3 0.4894531353 13.3186973180 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.025509779998117 @@ 1 2 -123.902008604186491 @@ 1 3 -123.883104748342419 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8992 % Double Excitation Contribution (+/-): 0.1911 % / 0.9097 % ||T1||/||T2|| : 9.4786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.978385 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.045430 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.032048 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.026460 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.024753 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.026460 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.024753 | | 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.022689 | | 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.022689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198896 Printed all double excitations greater than 0.020984 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8341 % Double Excitation Contribution (+/-): 0.9700 % / 1.1959 % ||T1||/||T2|| : 6.7209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.659163 | | 3 3 | 1 1 | 61 | | 0.659163 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.030980 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.030980 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.060881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9352 Printed all single excitations greater than 0.197822 Printed all double excitations greater than 0.029434 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6130 % Double Excitation Contribution (+/-): 0.5232 % / 1.8638 % ||T1||/||T2|| : 6.3948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.672315 | | 3 3 | 1 1 | 61 | | 0.672315 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.073265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.197599 Printed all double excitations greater than 0.030900 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= 0.489453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347046 9.443589 2 0.470552 12.804377 3 0.489456 13.318776 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.883101871501253 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8992 % Double Excitation Contribution (+/-): 0.1911 % / 0.9097 % ||T1||/||T2|| : 9.4786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.978386 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.045430 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.032048 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.026460 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.024753 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.026460 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.024753 | | 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.022689 | | 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.022689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198896 Printed all double excitations greater than 0.020984 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8341 % Double Excitation Contribution (+/-): 0.9700 % / 1.1959 % ||T1||/||T2|| : 6.7209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.659163 | | 3 3 | 1 1 | 61 | | 0.659163 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.030980 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.030980 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.060881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9352 Printed all single excitations greater than 0.197822 Printed all double excitations greater than 0.029434 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6130 % Double Excitation Contribution (+/-): 0.5232 % / 1.8638 % ||T1||/||T2|| : 6.3948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.672315 | | 3 3 | 1 1 | 61 | | 0.672315 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.073265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.197599 Printed all double excitations greater than 0.030900 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= 0.470552 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347099 9.445058 2 0.470553 12.804389 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -123.902005234244768 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8992 % Double Excitation Contribution (+/-): 0.1911 % / 0.9097 % ||T1||/||T2|| : 9.4787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.978384 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.045431 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.032048 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.026458 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.024753 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.026458 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.024753 | | 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.022688 | | 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.022688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198896 Printed all double excitations greater than 0.020984 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8381 % Double Excitation Contribution (+/-): 0.9673 % / 1.1945 % ||T1||/||T2|| : 6.7273 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.659183 | | 3 3 | 1 1 | 61 | | 0.659183 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.030957 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.030957 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.060747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9352 Printed all single excitations greater than 0.197826 Printed all double excitations greater than 0.029407 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.347099 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347558 9.457536 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.347558 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347557 9.457505 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.025000972271314 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9095 % Double Excitation Contribution (+/-): 0.1887 % / 0.9017 % ||T1||/||T2|| : 9.5239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.978396 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.045397 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.032042 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.026175 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.024569 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.026175 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.024569 | | 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.022494 | | 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.022494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198907 Printed all double excitations greater than 0.020885 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 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= 0.613676 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2553520991 6.9484840778 2 0.5200299441 14.1507346104 3 0.6066301518 16.5072461353 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.117205784550137 @@ 2 2 -123.852527939531583 @@ 2 3 -123.765927731813775 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7319 % Double Excitation Contribution : 5.2681 % ||T1||/||T2|| : 4.2405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.954368 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.095979 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.062912 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.095382 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.062085 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.061024 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.052493 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.062085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.194661 Printed all double excitations greater than 0.045905 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9198 % Double Excitation Contribution : 12.0802 % ||T1||/||T2|| : 2.6978 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.917961 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.293375 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.091248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.187531 Printed all double excitations greater than 0.069513 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.4701 % Double Excitation Contribution : 17.5299 % ||T1||/||T2|| : 2.1690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.863006 | | 2 1 | 2 4 | 17 | | -0.207381 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.104721 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.092863 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.125784 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.213531 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.110855 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.120165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.181626 Printed all double excitations greater than 0.083737 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= 0.606630 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255370 6.948966 2 0.520042 14.151061 3 0.606662 16.508107 Converged root to diff. -0.000032 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.765896097097709 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7323 % Double Excitation Contribution : 5.2677 % ||T1||/||T2|| : 4.2407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.954365 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.095975 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.062907 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.095381 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.062087 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.061025 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.052481 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.062087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.194661 Printed all double excitations greater than 0.045903 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9202 % Double Excitation Contribution : 12.0798 % ||T1||/||T2|| : 2.6978 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.917963 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.293378 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.091252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.187532 Printed all double excitations greater than 0.069512 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.4915 % Double Excitation Contribution : 17.5085 % ||T1||/||T2|| : 2.1706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.863126 | | 2 1 | 2 4 | 17 | | -0.207385 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.104601 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.092733 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.125737 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.213380 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.110748 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.120097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.181650 Printed all double excitations greater than 0.083686 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= 0.520042 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255595 6.955102 2 0.520197 14.155291 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= 0.520197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255595 6.955092 2 0.520197 14.155285 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -123.852360725754153 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7517 % Double Excitation Contribution : 5.2483 % ||T1||/||T2|| : 4.2490 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.954417 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.095746 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.062840 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.095330 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.062079 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.061024 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.052083 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.062079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.194681 Printed all double excitations greater than 0.045818 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9726 % Double Excitation Contribution : 12.0274 % ||T1||/||T2|| : 2.7045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.918195 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.292965 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.091061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.187587 Printed all double excitations greater than 0.069361 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.255595 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256189 6.971267 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.256189 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256188 6.971237 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.116369637316765 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8012 % Double Excitation Contribution : 5.1988 % ||T1||/||T2|| : 4.2703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.954546 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.095124 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.062678 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.095197 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.062065 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.060998 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.051096 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.062065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.194732 Printed all double excitations greater than 0.045602 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 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= 0.588228 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1479079922 4.0247812030 2 0.5078866994 13.8203001136 3 0.5837168993 15.8837448179 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.224649891481292 @@ 2 2 -123.864671184222232 @@ 2 3 -123.788840984319876 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4531 % Double Excitation Contribution (+/-): 0.0699 % / 0.4771 % ||T1||/||T2|| : 13.4845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.956097 | | 2 1 | 2 5 | 22 | | -0.277993 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.022282 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.028619 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.020027 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.017537 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.017621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.199452 Printed all double excitations greater than 0.014791 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9987 % Double Excitation Contribution (+/-): 0.1116 % / 0.8897 % ||T1||/||T2|| : 9.9435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.266473 | | 2 1 | 2 5 | 22 | | 0.957449 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.021986 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.037468 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.033453 | | 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.026906 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.040755 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.025142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.198996 Printed all double excitations greater than 0.020013 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0168 % Double Excitation Contribution (+/-): 1.6332 % / 5.3500 % ||T1||/||T2|| : 3.6497 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.921887 | | 2 1 | 2 4 | 17 | | -0.264935 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.089566 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.102674 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.137201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.192890 Printed all double excitations greater than 0.052851 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= 0.583717 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147914 4.024937 2 0.507893 13.820468 3 0.583737 15.884297 Converged root to diff. -0.000020 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.788820680859402 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4531 % Double Excitation Contribution (+/-): 0.0699 % / 0.4771 % ||T1||/||T2|| : 13.4846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.956095 | | 2 1 | 2 5 | 22 | | -0.278003 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.022282 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.028619 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.020027 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.017537 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.017621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.199452 Printed all double excitations greater than 0.014791 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9987 % Double Excitation Contribution (+/-): 0.1116 % / 0.8897 % ||T1||/||T2|| : 9.9436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.266489 | | 2 1 | 2 5 | 22 | | 0.957443 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.021986 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.037468 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.033453 | | 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.026905 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.040755 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.025141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.198996 Printed all double excitations greater than 0.020013 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0211 % Double Excitation Contribution (+/-): 1.6319 % / 5.3469 % ||T1||/||T2|| : 3.6509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.921911 | | 2 1 | 2 4 | 17 | | -0.264938 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.089535 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.102643 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.137169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.192895 Printed all double excitations greater than 0.052835 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= 0.507893 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148033 4.028177 2 0.508055 13.824874 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= 0.508055 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148033 4.028171 2 0.508055 13.824868 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -123.864503301467025 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4548 % Double Excitation Contribution (+/-): 0.0696 % / 0.4757 % ||T1||/||T2|| : 13.5059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.956049 | | 2 1 | 2 5 | 22 | | -0.278178 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.022259 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.028601 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.020020 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.017444 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.017552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.199454 Printed all double excitations greater than 0.014768 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0060 % Double Excitation Contribution (+/-): 0.1103 % / 0.8837 % ||T1||/||T2|| : 9.9803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.266879 | | 2 1 | 2 5 | 22 | | 0.957365 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.021986 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.037420 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.033458 | | 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.026904 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.040497 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.024937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.199004 Printed all double excitations greater than 0.019940 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148518 4.041387 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148518 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148518 4.041375 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.224040064331518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4639 % Double Excitation Contribution (+/-): 0.0682 % / 0.4679 % ||T1||/||T2|| : 13.6204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.955878 | | 2 1 | 2 5 | 22 | | -0.278871 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.022066 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.028522 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019962 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.016962 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.017081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.199463 Printed all double excitations greater than 0.014644 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 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= 0.613676 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2553520991 6.9484840778 2 0.5200299441 14.1507346104 3 0.6066301518 16.5072461353 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.117205784550123 @@ 3 2 -123.852527939531583 @@ 3 3 -123.765927731813761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7319 % Double Excitation Contribution : 5.2681 % ||T1||/||T2|| : 4.2405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.954368 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.095979 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.062912 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.095382 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.062085 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.061024 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.052493 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.062085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.194661 Printed all double excitations greater than 0.045905 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9198 % Double Excitation Contribution : 12.0802 % ||T1||/||T2|| : 2.6978 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.917961 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.293375 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.091248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.187531 Printed all double excitations greater than 0.069513 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.4701 % Double Excitation Contribution : 17.5299 % ||T1||/||T2|| : 2.1690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.863006 | | 3 1 | 2 4 | 17 | | -0.207381 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.092863 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.104721 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.125784 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.110855 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.213531 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.120165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.181626 Printed all double excitations greater than 0.083737 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= 0.606630 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255370 6.948966 2 0.520042 14.151061 3 0.606662 16.508107 Converged root to diff. -0.000032 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.765896097097709 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7323 % Double Excitation Contribution : 5.2677 % ||T1||/||T2|| : 4.2407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.954365 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.095975 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.062907 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.095381 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.062087 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.061025 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.052481 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.062087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.194661 Printed all double excitations greater than 0.045903 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9202 % Double Excitation Contribution : 12.0798 % ||T1||/||T2|| : 2.6978 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.917963 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.293378 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.091252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.187532 Printed all double excitations greater than 0.069512 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.4915 % Double Excitation Contribution : 17.5085 % ||T1||/||T2|| : 2.1706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.863126 | | 3 1 | 2 4 | 17 | | -0.207385 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.092733 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.104601 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.125737 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.110748 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.213380 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.120097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.181650 Printed all double excitations greater than 0.083686 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= 0.520042 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255595 6.955102 2 0.520197 14.155291 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= 0.520197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255595 6.955092 2 0.520197 14.155285 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -123.852360725754153 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7517 % Double Excitation Contribution : 5.2483 % ||T1||/||T2|| : 4.2490 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.954417 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.095746 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.062840 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.095330 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.062079 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.061024 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.052083 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.062079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.194681 Printed all double excitations greater than 0.045818 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9726 % Double Excitation Contribution : 12.0274 % ||T1||/||T2|| : 2.7045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.918195 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.292965 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.091061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.187587 Printed all double excitations greater than 0.069361 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.255595 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256189 6.971267 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.256189 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256188 6.971237 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.116369637316765 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8012 % Double Excitation Contribution : 5.1988 % ||T1||/||T2|| : 4.2703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.954546 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.095124 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.062678 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.095197 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.062065 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.060998 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.051096 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.062065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.194732 Printed all double excitations greater than 0.045602 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 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= 0.588228 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1479079922 4.0247812030 2 0.5078866994 13.8203001136 3 0.5837168993 15.8837448179 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.224649891481292 @@ 3 2 -123.864671184222232 @@ 3 3 -123.788840984319876 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4531 % Double Excitation Contribution (+/-): 0.0699 % / 0.4771 % ||T1||/||T2|| : 13.4845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.956097 | | 3 1 | 2 5 | 22 | | -0.277993 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.022282 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.028619 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.020027 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.017537 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.017621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.199452 Printed all double excitations greater than 0.014791 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9987 % Double Excitation Contribution (+/-): 0.1116 % / 0.8897 % ||T1||/||T2|| : 9.9435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.266473 | | 3 1 | 2 5 | 22 | | 0.957449 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.021986 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.037468 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.033453 | | 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.026906 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.025142 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.040755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.198996 Printed all double excitations greater than 0.020013 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0168 % Double Excitation Contribution (+/-): 1.6332 % / 5.3500 % ||T1||/||T2|| : 3.6497 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.921887 | | 3 1 | 2 4 | 17 | | -0.264935 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.102674 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.089566 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.137201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.192890 Printed all double excitations greater than 0.052851 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= 0.583717 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147914 4.024937 2 0.507893 13.820468 3 0.583737 15.884297 Converged root to diff. -0.000020 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.788820680859402 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4531 % Double Excitation Contribution (+/-): 0.0699 % / 0.4771 % ||T1||/||T2|| : 13.4846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.956095 | | 3 1 | 2 5 | 22 | | -0.278003 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.022282 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.028619 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.020027 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.017537 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.017621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.199452 Printed all double excitations greater than 0.014791 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9987 % Double Excitation Contribution (+/-): 0.1116 % / 0.8897 % ||T1||/||T2|| : 9.9436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.266489 | | 3 1 | 2 5 | 22 | | 0.957443 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.021986 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.037468 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.033453 | | 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.026905 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.025141 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.040755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.198996 Printed all double excitations greater than 0.020013 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0211 % Double Excitation Contribution (+/-): 1.6319 % / 5.3469 % ||T1||/||T2|| : 3.6509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.921911 | | 3 1 | 2 4 | 17 | | -0.264938 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.102643 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.089535 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.137169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.192895 Printed all double excitations greater than 0.052835 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= 0.507893 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148033 4.028177 2 0.508055 13.824874 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= 0.508055 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148033 4.028171 2 0.508055 13.824868 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -123.864503301467025 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4548 % Double Excitation Contribution (+/-): 0.0696 % / 0.4757 % ||T1||/||T2|| : 13.5059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.956049 | | 3 1 | 2 5 | 22 | | -0.278178 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.022259 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.028601 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.020020 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.017444 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.017552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.199454 Printed all double excitations greater than 0.014768 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0060 % Double Excitation Contribution (+/-): 0.1103 % / 0.8837 % ||T1||/||T2|| : 9.9803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.266879 | | 3 1 | 2 5 | 22 | | 0.957365 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.021986 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.037420 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.033458 | | 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.026904 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.024937 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.040497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.199004 Printed all double excitations greater than 0.019940 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148518 4.041387 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148518 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148518 4.041375 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.224040064331518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4639 % Double Excitation Contribution (+/-): 0.0682 % / 0.4679 % ||T1||/||T2|| : 13.6204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.955878 | | 3 1 | 2 5 | 22 | | -0.278871 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.022066 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.028522 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019962 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.016962 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.017081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.199463 Printed all double excitations greater than 0.014644 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 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= 0.525983 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4429843915 12.0542184771 2 0.5044118865 13.7257456446 3 0.5176473325 14.0859004490 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.929573492127503 @@ 4 2 -123.868145997126433 @@ 4 3 -123.854910551196539 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.6427 % Double Excitation Contribution : 83.3573 % ||T1||/||T2|| : 0.4468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.252948 | | 3 2 | 1 1 | 11 | | 0.252948 | | 4 1 | 1 5 | 9 | | 0.172410 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.825704 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.251411 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.251411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.081591 Printed all double excitations greater than 0.182600 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0982 % Double Excitation Contribution : 7.9018 % ||T1||/||T2|| : 3.4140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.655689 | | 3 2 | 1 1 | 11 | | -0.655689 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.082053 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.058309 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.082053 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.082053 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.058309 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.082053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9453 Printed all single excitations greater than 0.191936 Printed all double excitations greater than 0.056220 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.2812 % Double Excitation Contribution : 22.7188 % ||T1||/||T2|| : 1.8444 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.598528 | | 3 2 | 1 1 | 11 | | 0.598528 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.357559 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.105135 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.105135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9308 Printed all single excitations greater than 0.175819 Printed all double excitations greater than 0.095329 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= 0.517647 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.443065 12.056410 2 0.504425 13.726107 3 0.517669 14.086490 Converged root to diff. -0.000022 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.854888898397832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.6642 % Double Excitation Contribution : 83.3358 % ||T1||/||T2|| : 0.4472 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.253143 | | 3 2 | 1 1 | 11 | | 0.253143 | | 4 1 | 1 5 | 9 | | 0.172424 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.825576 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.251405 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.251405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.081644 Printed all double excitations greater than 0.182577 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1063 % Double Excitation Contribution : 7.8937 % ||T1||/||T2|| : 3.4159 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.655718 | | 3 2 | 1 1 | 11 | | -0.655718 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.081981 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.058284 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.081981 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.081981 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.058284 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.081981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9453 Printed all single excitations greater than 0.191944 Printed all double excitations greater than 0.056192 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.2643 % Double Excitation Contribution : 22.7357 % ||T1||/||T2|| : 1.8435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.598460 | | 3 2 | 1 1 | 11 | | 0.598460 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.357851 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.105242 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.105242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9309 Printed all single excitations greater than 0.175800 Printed all double excitations greater than 0.095364 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= 0.504425 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.443193 12.059891 2 0.504438 13.726456 Converged root to diff. -0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.868119885964646 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.6868 % Double Excitation Contribution : 83.3132 % ||T1||/||T2|| : 0.4475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.253327 | | 3 2 | 1 1 | 11 | | 0.253327 | | 4 1 | 1 5 | 9 | | 0.172507 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.825432 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.251451 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.251451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.081699 Printed all double excitations greater than 0.182552 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1213 % Double Excitation Contribution : 7.8787 % ||T1||/||T2|| : 3.4194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.655774 | | 3 2 | 1 1 | 11 | | -0.655774 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.081848 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.058199 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.081848 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.081848 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.058199 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.081848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9453 Printed all single excitations greater than 0.191960 Printed all double excitations greater than 0.056138 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.443193 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.443759 12.075305 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.443759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.443754 12.075168 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -123.928803615918682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.8620 % Double Excitation Contribution : 83.1380 % ||T1||/||T2|| : 0.4504 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.254908 | | 3 2 | 1 1 | 11 | | 0.254908 | | 4 1 | 1 5 | 9 | | 0.172623 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.824429 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.251392 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.251392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.082127 Printed all double excitations greater than 0.182360 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 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= 0.518260 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4237106083 11.5297521561 2 0.4894324774 13.3181351873 3 0.5119404911 13.9306093964 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.948847275370142 @@ 4 2 -123.883125406265066 @@ 4 3 -123.860617392548590 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.6262 % Double Excitation Contribution (+/-): 1.1911 % / 71.1827 % ||T1||/||T2|| : 0.6178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.359857 | | 3 2 | 1 1 | 11 | | -0.359857 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.758692 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.239082 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.239082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.105121 Printed all double excitations greater than 0.170146 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6032 % Double Excitation Contribution (+/-): 0.5248 % / 1.8720 % ||T1||/||T2|| : 6.3814 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.672271 | | 3 2 | 1 1 | 11 | | 0.672271 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.040087 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.033458 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.033458 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.040087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.197589 Printed all double excitations greater than 0.030963 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5477 % Double Excitation Contribution (+/-): 0.5470 % / 4.9054 % ||T1||/||T2|| : 4.1642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.664140 | | 3 2 | 1 1 | 11 | | -0.664140 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.146730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.194471 Printed all double excitations greater than 0.046701 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= 0.511940 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.423777 11.531556 2 0.489412 13.317574 3 0.511928 13.930275 Converged root to diff. 0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.860629669772109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.6674 % Double Excitation Contribution (+/-): 1.1908 % / 71.1418 % ||T1||/||T2|| : 0.6185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.360125 | | 3 2 | 1 1 | 11 | | -0.360125 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.758469 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.239012 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.239012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.105200 Printed all double excitations greater than 0.170097 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6032 % Double Excitation Contribution (+/-): 0.5248 % / 1.8720 % ||T1||/||T2|| : 6.3814 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.672271 | | 3 2 | 1 1 | 11 | | 0.672271 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.040087 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.033458 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.033458 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.040087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.197589 Printed all double excitations greater than 0.030963 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5418 % Double Excitation Contribution (+/-): 0.5470 % / 4.9112 % ||T1||/||T2|| : 4.1618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.664119 | | 3 2 | 1 1 | 11 | | -0.664119 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.146892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.194465 Printed all double excitations greater than 0.046726 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= 0.489412 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.424015 11.538040 2 0.489447 13.318523 Converged root to diff. -0.000035 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.883111149755280 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.7409 % Double Excitation Contribution (+/-): 1.1847 % / 71.0744 % ||T1||/||T2|| : 0.6196 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.360601 | | 3 2 | 1 1 | 11 | | -0.360601 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.758090 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.239010 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.239010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.105339 Printed all double excitations greater than 0.170011 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6121 % Double Excitation Contribution (+/-): 0.5233 % / 1.8645 % ||T1||/||T2|| : 6.3936 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.672308 | | 3 2 | 1 1 | 11 | | 0.672308 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.039944 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.033321 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.033321 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.039944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.197598 Printed all double excitations greater than 0.030906 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.424015 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.424700 11.556688 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.424700 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.424696 11.556555 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -123.947862287465682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.0635 % Double Excitation Contribution (+/-): 1.1719 % / 70.7646 % ||T1||/||T2|| : 0.6246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.362684 | | 3 2 | 1 1 | 11 | | -0.362684 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.756379 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.238681 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.238681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.105950 Printed all double excitations greater than 0.169631 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.0952848802 Total MP2 energy: -124.3514055607 Total CC2 energy: -124.3554106625 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3905067 | 10.62623 | 85706.323 | 97.61 | | ^1A1 | 2 | 0.5026328 | 13.67733 | 110315.149 | 95.73 | | ^1A1 | 3 | 0.5599006 | 15.23567 | 122883.983 | 94.34 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3477546 | 9.46288 | 76323.302 | 99.51 | | ^3A1 | 2 | 0.4679327 | 12.73310 | 102699.353 | 98.65 | | ^3A1 | 3 | 0.4862863 | 13.23252 | 106727.496 | 98.48 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2584985 | 7.03410 | 56733.856 | 97.61 | | ^1B1 | 2 | 0.5333122 | 14.51216 | 117048.507 | 97.30 | | ^1B1 | 3 | 0.6055098 | 16.47676 | 132894.036 | 94.52 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1416316 | 3.85399 | 31084.535 | 99.74 | | ^3B1 | 2 | 0.5060669 | 13.77078 | 111068.836 | 99.71 | | ^3B1 | 3 | 0.5803288 | 15.79155 | 127367.443 | 98.17 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2584985 | 7.03410 | 56733.856 | 97.61 | | ^1B2 | 2 | 0.5333122 | 14.51216 | 117048.507 | 97.30 | | ^1B2 | 3 | 0.6055098 | 16.47676 | 132894.036 | 94.52 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1416316 | 3.85399 | 31084.535 | 99.74 | | ^3B2 | 2 | 0.5060669 | 13.77078 | 111068.836 | 99.71 | | ^3B2 | 3 | 0.5803288 | 15.79155 | 127367.443 | 98.17 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5016515 | 13.65063 | 110099.768 | 95.08 | | ^1A2 | 2 | 0.5026327 | 13.67733 | 110315.126 | 94.46 | | ^1A2 | 3 | 0.8433860 | 22.94970 | 185101.834 | 93.63 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4862857 | 13.23251 | 106727.373 | 98.48 | | ^3A2 | 2 | 0.4999769 | 13.60506 | 109732.241 | 98.25 | | ^3A2 | 3 | 0.8422056 | 22.91758 | 184842.757 | 97.91 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.9649039189 2 ^1A1 -123.8527778566 3 ^1A1 -123.7955100341 1 ^3A1 -124.0076561099 2 ^3A1 -123.8874779736 3 ^3A1 -123.8691244052 1 ^1B1 -124.0969121913 2 ^1B1 -123.8220984167 3 ^1B1 -123.7499008763 1 ^3B1 -124.2137790998 2 ^3B1 -123.8493438042 3 ^3B1 -123.7750818852 1 ^1B2 -124.0969121913 2 ^1B2 -123.8220984167 3 ^1B2 -123.7499008763 1 ^3B2 -124.2137790998 2 ^3B2 -123.8493438042 3 ^3B2 -123.7750818852 1 ^1A2 -123.8537592022 2 ^1A2 -123.8527779622 3 ^1A2 -123.5120246424 1 ^3A2 -123.8691249673 2 ^3A2 -123.8554337801 3 ^3A2 -123.5132050839 Total SCF energy: -124.0952848802 Total RSTAR energy: -124.3554106625 Total CCSD energy: -124.3661104201 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3927508 | 10.68729 | 86198.844 | 95.36 | | ^1A1 | 2 | 0.4657812 | 12.67455 | 102227.159 | 43.22 | | ^1A1 | 3 | 0.5259835 | 14.31274 | 115440.036 | 73.63 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3533184 | 9.61428 | 77544.432 | 99.09 | | ^3A1 | 2 | 0.4685480 | 12.74984 | 102834.392 | 98.42 | | ^3A1 | 3 | 0.4885600 | 13.29439 | 107226.521 | 98.29 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2584989 | 7.03411 | 56733.949 | 95.28 | | ^1B1 | 2 | 0.5227775 | 14.22550 | 114736.405 | 89.39 | | ^1B1 | 3 | 0.6136762 | 16.69898 | 134686.367 | 91.44 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1489288 | 4.05256 | 32686.090 | 99.53 | | ^3B1 | 2 | 0.5107839 | 13.89914 | 112104.111 | 99.20 | | ^3B1 | 3 | 0.5882276 | 16.00649 | 129101.036 | 97.99 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2584989 | 7.03411 | 56733.949 | 95.28 | | ^1B2 | 2 | 0.5227775 | 14.22550 | 114736.405 | 89.39 | | ^1B2 | 3 | 0.6136762 | 16.69898 | 134686.367 | 91.44 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1489288 | 4.05256 | 32686.090 | 99.53 | | ^3B2 | 2 | 0.5107839 | 13.89914 | 112104.111 | 99.20 | | ^3B2 | 3 | 0.5882276 | 16.00649 | 129101.036 | 97.99 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4657813 | 12.67455 | 102227.180 | 31.16 | | ^1A2 | 2 | 0.5050505 | 13.74312 | 110845.775 | 94.41 | | ^1A2 | 3 | 0.5259831 | 14.31273 | 115439.951 | 63.15 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4512720 | 12.27974 | 99042.757 | 49.67 | | ^3A2 | 2 | 0.4885614 | 13.29443 | 107226.826 | 98.29 | | ^3A2 | 3 | 0.5182604 | 14.10258 | 113745.012 | 91.10 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.9733595848 2 ^1A1 -123.9003292060 3 ^1A1 -123.8401269085 1 ^3A1 -124.0127919884 2 ^3A1 -123.8975624506 3 ^3A1 -123.8775504359 1 ^1B1 -124.1076115273 2 ^1B1 -123.8433328893 3 ^1B1 -123.7524341727 1 ^3B1 -124.2171816367 2 ^3B1 -123.8553265019 3 ^3B1 -123.7778828128 1 ^1B2 -124.1076115273 2 ^1B2 -123.8433328893 3 ^1B2 -123.7524341727 1 ^3B2 -124.2171816367 2 ^3B2 -123.8553265019 3 ^3B2 -123.7778828128 1 ^1A2 -123.9003291136 2 ^1A2 -123.8610599027 3 ^1A2 -123.8401272979 1 ^3A2 -123.9148384093 2 ^3A2 -123.8775490483 3 ^3A2 -123.8478500088 Total SCF energy: -124.0952848802 Total RSTAR energy: -124.3661104201 Total CC3 energy: -124.3725578837 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3867363 | 10.52363 | 84878.803 | 94.52 | | ^1A1 | 2 | 0.4437546 | 12.07518 | 97392.875 | 25.66 | | ^1A1 | 3 | 0.4994073 | 13.58956 | 109607.236 | 18.17 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3475569 | 9.45750 | 76279.924 | 98.91 | | ^3A1 | 2 | 0.4705526 | 12.80439 | 103274.368 | 97.84 | | ^3A1 | 3 | 0.4894560 | 13.31878 | 107423.177 | 97.61 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2561882 | 6.97124 | 56226.820 | 94.80 | | ^1B1 | 2 | 0.5201972 | 14.15528 | 114170.078 | 87.97 | | ^1B1 | 3 | 0.6066618 | 16.50811 | 133146.871 | 82.49 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1485178 | 4.04138 | 32595.893 | 99.46 | | ^3B1 | 2 | 0.5080546 | 13.82487 | 111505.091 | 99.01 | | ^3B1 | 3 | 0.5837372 | 15.88430 | 128115.506 | 93.02 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2561882 | 6.97124 | 56226.820 | 94.80 | | ^1B2 | 2 | 0.5201972 | 14.15528 | 114170.078 | 87.97 | | ^1B2 | 3 | 0.6066618 | 16.50811 | 133146.871 | 82.49 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1485178 | 4.04138 | 32595.893 | 99.46 | | ^3B2 | 2 | 0.5080546 | 13.82487 | 111505.091 | 99.01 | | ^3B2 | 3 | 0.5837372 | 15.88430 | 128115.506 | 93.02 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4437543 | 12.07517 | 97392.803 | 16.86 | | ^1A2 | 2 | 0.5044380 | 13.72646 | 110711.343 | 92.12 | | ^1A2 | 3 | 0.5176690 | 14.08649 | 113615.209 | 77.26 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4246956 | 11.55656 | 93209.909 | 28.06 | | ^3A2 | 2 | 0.4894467 | 13.31852 | 107421.141 | 97.61 | | ^3A2 | 3 | 0.5119282 | 13.93028 | 112355.255 | 94.54 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.9858215969 2 ^1A1 -123.9288032911 3 ^1A1 -123.8731505659 1 ^3A1 -124.0250009723 2 ^3A1 -123.9020052342 3 ^3A1 -123.8831018715 1 ^1B1 -124.1163696373 2 ^1B1 -123.8523607258 3 ^1B1 -123.7658960971 1 ^3B1 -124.2240400643 2 ^3B1 -123.8645033015 3 ^3B1 -123.7888206809 1 ^1B2 -124.1163696373 2 ^1B2 -123.8523607258 3 ^1B2 -123.7658960971 1 ^3B2 -124.2240400643 2 ^3B2 -123.8645033015 3 ^3B2 -123.7888206809 1 ^1A2 -123.9288036159 2 ^1A2 -123.8681198860 3 ^1A2 -123.8548888984 1 ^3A2 -123.9478622875 2 ^3A2 -123.8831111498 3 ^3A2 -123.8606296698 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1367.487 180.448 Date and time (Linux) : Wed Oct 9 15:35:13 2019 Host name : nazare064.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 22 minutes 48 seconds Total wall time used in DALTON: 3 minutes 1 second Date and time (Linux) : Wed Oct 9 15:35:13 2019 Host name : nazare064.cluster