************************************************************************ *************** 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 15:34:47 2019 Host name : nazare077.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 3.400 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 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 1.24740073 Isotope 1 5 : 0.00000000 0.00000000 -2.15259927 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 -2.1525992655 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2474007345 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 : 1.799203 0.000000 Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.799203 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 22.563386 0.000000 1.000000 0.000000 IC 22.563386 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 22398.19 MHz ( 0.747123 cm-1) @ Nuclear repulsion energy : 13.235294117647 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 0.46361028 1.17837973 3.93065167 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: 0.04 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 -26.383153 -7.696031 -1.631008 -0.787356 -0.441222 -0.246330 Huckel EWMO eigenvalues for symmetry : 2 -0.741550 -0.298350 Huckel EWMO eigenvalues for symmetry : 3 -0.741550 -0.298350 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:34:47 2019 Host name : nazare077.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 -123.919422237 1.27D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.989313 @ MULPOP B 0.66; F -0.66; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -123.986362381 7.10D-01 -6.69D-02 5 1 1 0 Virial theorem: -V/T = 2.013472 @ MULPOP B 0.43; F -0.43; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -124.005984126 1.09D-01 -1.96D-02 5 1 1 0 Virial theorem: -V/T = 2.004340 @ MULPOP B 0.50; F -0.50; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -124.008176489 4.71D-02 -2.19D-03 5 1 1 0 Virial theorem: -V/T = 2.003810 @ MULPOP B 0.51; F -0.51; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -124.008832529 1.85D-02 -6.56D-04 5 1 1 0 Virial theorem: -V/T = 2.003869 @ MULPOP B 0.51; F -0.51; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -124.008949849 2.66D-03 -1.17D-04 5 1 1 0 Virial theorem: -V/T = 2.003860 @ MULPOP B 0.51; F -0.51; ----------------------------------------------------------------------------- @ 7 -124.008951482 3.51D-04 -1.63D-06 5 1 1 0 Virial theorem: -V/T = 2.003844 @ MULPOP B 0.51; F -0.51; ----------------------------------------------------------------------------- @ 8 -124.008951503 6.06D-05 -2.09D-08 5 1 1 0 Virial theorem: -V/T = 2.003845 @ MULPOP B 0.51; F -0.51; ----------------------------------------------------------------------------- @ 9 -124.008951503 6.19D-06 -3.17D-10 5 1 1 0 Virial theorem: -V/T = 2.003845 @ MULPOP B 0.51; F -0.51; ----------------------------------------------------------------------------- @ 10 -124.008951503 1.27D-06 -5.20D-12 5 1 1 0 Virial theorem: -V/T = 2.003845 @ MULPOP B 0.51; F -0.51; ----------------------------------------------------------------------------- @ 11 -124.008951503 2.97D-07 -1.42D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -124.008951502982 2.97D-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 -26.23933042 -7.82082785 -1.47840748 -0.64850165 -0.46037136 0.14995881 0.40350341 0.45929193 0.84910349 1.03461194 1.60754623 1.62571901 2.26305401 4.05793394 4.21542496 8.09349473 2 B1 -0.56849898 0.03023529 0.43910891 0.88263102 1.60124154 4.08664089 3 B2 -0.56849898 0.03023529 0.43910891 0.88263102 1.60124154 4.08664089 4 A2 0.84910349 4.05793394 E(LUMO) : 0.03023529 au (symmetry 3) - E(HOMO) : -0.46037136 au (symmetry 1) ------------------------------------------ gap : 0.49060664 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.035 0.009 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.008951502982 @ Nuclear repulsion: 13.235294117647 @ Electronic energy: -137.244245620629 @ Final gradient norm: 0.000000297089 Date and time (Linux) : Wed Oct 9 15:34:47 2019 Host name : nazare077.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 -0.0001 0.9997 -0.0039 -0.0202 -0.0137 0.0149 -0.5997 2 B :s -0.0001 -0.0006 0.0670 -0.7386 -0.8027 0.3686 -2.6026 3 B :s 0.0005 0.0032 -0.0110 0.1858 -0.0023 -0.0024 3.5494 4 B :pz 0.0004 0.0032 0.0576 -0.1454 0.4299 0.6483 0.5702 5 B :pz 0.0003 -0.0021 -0.0117 0.0789 -0.0724 0.4929 -0.5042 6 B :dxx -0.0001 -0.0010 -0.0040 0.0009 -0.0047 0.0215 -0.1670 7 B :dyy -0.0001 -0.0010 -0.0040 0.0009 -0.0047 0.0215 -0.1670 8 B :dzz 0.0002 -0.0004 0.0078 -0.0156 0.0251 -0.0201 -0.1955 9 F :s 1.0004 0.0001 -0.0072 0.0037 -0.0021 0.0190 0.0001 10 F :s 0.0030 0.0005 0.9506 0.1645 0.0094 -0.1730 -0.0682 11 F :s -0.0014 -0.0008 0.0264 0.0315 0.0161 -0.3734 -0.1184 12 F :pz -0.0008 -0.0006 -0.0303 0.6696 -0.5145 0.3798 0.0076 13 F :pz 0.0010 0.0011 -0.0034 0.0271 -0.0431 0.1345 0.0273 16 F :dzz -0.0006 -0.0000 0.0003 -0.0079 0.0024 0.0104 -0.0017 Orbital 8 9 10 11 12 13 14 1 B :s -0.2373 0.0000 -0.0452 0.1292 -0.1204 0.0939 0.0000 2 B :s -1.1007 0.0000 0.0583 2.4327 -0.6487 0.3315 0.0000 3 B :s 1.3833 -0.0000 0.4577 0.3184 0.4320 -0.7327 -0.0000 4 B :pz -1.5409 0.0000 0.2311 -0.2127 -0.4537 -0.5161 0.0000 5 B :pz 1.8263 -0.0000 0.1897 0.0757 0.3779 -0.3390 -0.0000 6 B :dxx -0.0554 -0.4999 -0.3892 -0.7417 -0.0074 0.1021 0.0110 7 B :dyy -0.0554 0.4999 -0.3892 -0.7417 -0.0074 0.1021 -0.0110 8 B :dzz -0.0144 0.0000 0.6096 -0.8884 0.0748 -0.4164 -0.0000 9 F :s 0.0355 0.0000 -0.0394 0.0259 0.1642 -0.6619 0.0000 10 F :s 0.0558 0.0000 -0.4164 0.1911 0.7164 -2.6832 0.0000 11 F :s -0.4950 -0.0000 -0.1048 -0.0945 -0.9806 4.0706 -0.0000 12 F :pz -0.3028 -0.0000 0.0549 0.0555 1.2931 0.4875 0.0000 13 F :pz 0.1177 0.0000 0.4970 -0.4032 -1.6285 -1.1282 -0.0000 14 F :dxx 0.0176 -0.0039 -0.0125 0.0099 0.0492 -0.1169 -0.5000 15 F :dyy 0.0176 0.0039 -0.0125 0.0099 0.0492 -0.1169 0.5000 16 F :dzz 0.0022 -0.0000 -0.0018 -0.0065 0.0321 -0.1890 -0.0000 Orbital 15 2 B :s 0.0814 3 B :s 0.1005 4 B :pz -0.3148 5 B :pz 0.0761 6 B :dxx -0.0235 7 B :dyy -0.0235 8 B :dzz -0.2567 9 F :s -0.1158 10 F :s -0.4799 11 F :s 0.6867 12 F :pz 0.1193 13 F :pz -0.3607 14 F :dxx -0.2912 15 F :dyy -0.2912 16 F :dzz 0.5874 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :px -0.0988 -0.7493 1.6528 -0.0649 0.0071 -0.0280 2 B :px -0.0221 -0.2937 -1.8112 0.0942 -0.2156 -0.0182 3 B :dxz -0.0327 0.0098 0.0311 0.9888 -0.3303 -0.1220 4 F :px -0.9311 0.2012 0.0237 -0.3207 -1.3348 -0.0464 5 F :px -0.0500 0.0615 0.0649 0.1291 1.7476 0.0823 6 F :dxz 0.0084 0.0040 -0.0041 -0.0256 0.0231 -1.0033 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :py -0.0988 -0.7493 1.6528 -0.0649 0.0071 -0.0280 2 B :py -0.0221 -0.2937 -1.8112 0.0942 -0.2156 -0.0182 3 B :dyz -0.0327 0.0098 0.0311 0.9888 -0.3303 -0.1220 4 F :py -0.9311 0.2012 0.0237 -0.3207 -1.3348 -0.0464 5 F :py -0.0500 0.0615 0.0649 0.1291 1.7476 0.0823 6 F :dyz 0.0084 0.0040 -0.0041 -0.0256 0.0231 -1.0033 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 B :dxy -0.9999 -0.0220 2 F :dxy -0.0079 1.0001 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 15:34:47 2019 Host name : nazare077.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 : -124.2766872424003850 Iter. 1: Coupled cluster CC2 energy : -124.2757445482276353 Iter. 2: Coupled cluster CC2 energy : -124.2835686667346238 Iter. 3: Coupled cluster CC2 energy : -124.2889418877917080 Iter. 4: Coupled cluster CC2 energy : -124.2907640123750781 Iter. 5: Coupled cluster CC2 energy : -124.2912282907434047 Iter. 6: Coupled cluster CC2 energy : -124.2912848539038606 Iter. 7: Coupled cluster CC2 energy : -124.2914003302469865 Iter. 8: Coupled cluster CC2 energy : -124.2913949075251026 Iter. 9: Coupled cluster CC2 energy : -124.2913919560714788 Iter. 10: Coupled cluster CC2 energy : -124.2913937408678891 Iter. 11: Coupled cluster CC2 energy : -124.2913926118756791 Iter. 12: Coupled cluster CC2 energy : -124.2913925429727584 Iter. 13: Coupled cluster CC2 energy : -124.2913923733197379 Iter. 14: Coupled cluster CC2 energy : -124.2913920151694640 Iter. 15: Coupled cluster CC2 energy : -124.2913919529697182 Iter. 16: Coupled cluster CC2 energy : -124.2913919155966340 Iter. 17: Coupled cluster CC2 energy : -124.2913919163459155 CC2 energy converged to within 0.10D-07 is -124.291391916346 Final 2-norm of the CC vector function: 4.46705588D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0089515030 Total MP2 energy: -124.2766872424 Total CC2 energy: -124.2913919163 +--------------------------------------------+ ! 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. 61 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 45 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1910212552 5.1979527669 2 0.1923706464 5.2346715700 3 0.3498333982 9.5194510086 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.100370661167119 @@ 1 2 -124.099021269941971 @@ 1 3 -123.941558518118271 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6360 % Double Excitation Contribution : 13.3640 % ||T1||/||T2|| : 2.5461 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 | | 0.638452 | | 3 3 | 1 1 | 61 | | 0.638452 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.087692 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.087692 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.123931 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.209159 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.123931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.186157 Printed all double excitations greater than 0.073114 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0499 % Double Excitation Contribution : 9.9501 % ||T1||/||T2|| : 3.0083 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 | | -0.663855 | | 3 3 | 1 1 | 61 | | 0.663855 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | -0.072054 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.093269 | | 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.072054 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.093269 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.127816 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.127816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.189789 Printed all double excitations greater than 0.063088 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7144 % Double Excitation Contribution : 6.2856 % ||T1||/||T2|| : 3.8613 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 | | 0.927529 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 45 34 | 1024 | 0.098727 | | 1 1 1 1 | 3 1 5 4 | 47 34 | 1115 | -0.051936 | | 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.090654 | | 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.090654 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.061794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.193612 Printed all double excitations greater than 0.050142 -------------------------- 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. 61 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 45 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1869640386 5.0875502882 2 0.1918526663 5.2205766157 3 0.2334267514 6.3518650181 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.104427877729563 @@ 1 2 -124.099539249998841 @@ 1 3 -124.057965164915259 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1128 % Double Excitation Contribution (+/-): 2.2309 % / 1.6563 % ||T1||/||T2|| : 4.9725 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 | | 0.684336 | | 3 3 | 1 1 | 61 | | 0.684336 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.049702 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.045764 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.049702 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.045764 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.099711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.196074 Printed all double excitations greater than 0.039432 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8143 % Double Excitation Contribution (+/-): 1.2159 % / 2.9698 % ||T1||/||T2|| : 4.7845 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 | | -0.684793 | | 3 3 | 1 1 | 61 | | 0.684793 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.048796 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.047908 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.048796 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.047908 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.110827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.195770 Printed all double excitations greater than 0.040918 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0699 % Double Excitation Contribution (+/-): 0.2792 % / 0.6509 % ||T1||/||T2|| : 10.3206 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 | | 0.959708 | | 1 1 | 3 5 | 47 | | -0.227665 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 45 34 | (-) 1024 | 0.020181 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.027169 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.032972 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.027169 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.032972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199068 Printed all double excitations greater than 0.019288 ******************************************************************************* -------------------------- 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. 16 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1883039159 5.1240102031 2 0.3063685384 8.3367120086 3 0.3632915319 9.8856654548 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.103088000471217 @@ 2 2 -123.985023377933132 @@ 2 3 -123.928100384444946 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9875 % Double Excitation Contribution : 7.0125 % ||T1||/||T2|| : 3.6415 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 | | -0.280452 | | 2 1 | 1 5 | 21 | | 0.907339 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.064641 | | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.098557 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.086877 | | 2 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.057485 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.104906 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.059704 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.053955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.192860 Printed all double excitations greater than 0.052962 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0818 % Double Excitation Contribution : 8.9182 % ||T1||/||T2|| : 3.1958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.931984 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 5 4 | 25 44 | 1659 | 0.083903 | | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.145587 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.121968 | | 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | -0.116222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.190874 Printed all double excitations greater than 0.059727 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8803 % Double Excitation Contribution : 7.1197 % ||T1||/||T2|| : 3.6119 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 | | 0.889845 | | 2 1 | 1 5 | 21 | | 0.315801 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.063743 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.061131 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.106032 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.061364 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.101309 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.083983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.192749 Printed all double excitations greater than 0.053365 ******************************************************************************* -------------------------- 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. 16 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1064903980 2.8977511353 2 0.2794369189 7.6038653632 3 0.2928361738 7.9684776346 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.184901518321936 @@ 2 2 -124.011954997426642 @@ 2 3 -123.998555742593439 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2663 % Double Excitation Contribution (+/-): 0.1746 % / 0.5592 % ||T1||/||T2|| : 11.6316 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 | | 0.959585 | | 2 1 | 2 5 | 22 | | -0.217914 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.019102 | | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.020336 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.020838 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.025813 | | 2 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.018503 | | 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | -0.019622 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.019090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.199265 Printed all double excitations greater than 0.017131 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1841 % Double Excitation Contribution (+/-): 0.7096 % / 2.1062 % ||T1||/||T2|| : 5.8748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | -0.526975 | | 2 1 | 1 4 | 16 | | 0.800097 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.040445 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.039532 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.039997 | | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.040876 | | 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | -0.035281 | | 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | 0.039022 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.035414 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.039666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.197164 Printed all double excitations greater than 0.033561 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0991 % Double Excitation Contribution (+/-): 0.6816 % / 2.2193 % ||T1||/||T2|| : 5.7855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.848356 | | 2 1 | 1 4 | 16 | | 0.460416 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 5 4 | 25 44 | (-) 1659 | -0.034840 | | 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.063166 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.048071 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.054336 | | 1 1 2 1 | 11 11 1 4 | 36 44 | (-) 1670 | 0.044197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.197078 Printed all double excitations greater than 0.034064 ******************************************************************************* -------------------------- 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. 16 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1883039159 5.1240102031 2 0.3063685384 8.3367120086 3 0.3632915319 9.8856654548 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.103088000471217 @@ 3 2 -123.985023377933132 @@ 3 3 -123.928100384444946 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9875 % Double Excitation Contribution : 7.0125 % ||T1||/||T2|| : 3.6415 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 | | -0.280452 | | 3 1 | 1 5 | 21 | | 0.907339 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.064641 | | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.086877 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.098557 | | 3 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.057485 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.053955 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.104906 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.059704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.192860 Printed all double excitations greater than 0.052962 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0818 % Double Excitation Contribution : 8.9182 % ||T1||/||T2|| : 3.1958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.931984 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 1 5 | 3 48 | 1789 | 0.083903 | | 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | -0.116222 | | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.121968 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.145587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.190874 Printed all double excitations greater than 0.059727 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8803 % Double Excitation Contribution : 7.1197 % ||T1||/||T2|| : 3.6119 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 | | 0.889845 | | 3 1 | 1 5 | 21 | | 0.315801 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.061131 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.063743 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.106032 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.083983 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.061364 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.101309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.192749 Printed all double excitations greater than 0.053365 ******************************************************************************* -------------------------- 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. 16 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1064903980 2.8977511353 2 0.2794369189 7.6038653632 3 0.2928361738 7.9684776346 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.184901518321936 @@ 3 2 -124.011954997426628 @@ 3 3 -123.998555742593439 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2663 % Double Excitation Contribution (+/-): 0.1746 % / 0.5592 % ||T1||/||T2|| : 11.6316 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 | | 0.959585 | | 3 1 | 2 5 | 22 | | -0.217914 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.019102 | | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.025813 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.020336 | | 3 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.018503 | | 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | -0.019622 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.019090 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.020838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.199265 Printed all double excitations greater than 0.017131 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1841 % Double Excitation Contribution (+/-): 0.7096 % / 2.1062 % ||T1||/||T2|| : 5.8748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | -0.526975 | | 3 1 | 1 4 | 16 | | 0.800097 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.039997 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.040445 | | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.040876 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.039666 | | 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | 0.039022 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.035414 | | 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | -0.035281 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.039532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.197164 Printed all double excitations greater than 0.033561 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0991 % Double Excitation Contribution (+/-): 0.6816 % / 2.2193 % ||T1||/||T2|| : 5.7855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.848356 | | 3 1 | 1 4 | 16 | | 0.460416 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 1 5 | 3 48 | (-) 1789 | -0.034840 | | 3 1 1 1 | 4 4 3 5 | 14 48 | (-) 1800 | 0.044197 | | 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.054336 | | 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.063166 | | 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.048071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.197078 Printed all double excitations greater than 0.034064 ******************************************************************************* -------------------------- 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 0.1923713498 5.2346907113 2 0.1947357476 5.2990292467 3 0.6018028259 16.3758879142 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.099020566511783 @@ 4 2 -124.096656168771588 @@ 4 3 -123.689589090444912 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1403 % Double Excitation Contribution : 12.8597 % ||T1||/||T2|| : 2.6031 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 | | 0.653042 | | 3 2 | 1 1 | 11 | | 0.653042 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.130235 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.091752 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.121249 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.121249 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.091752 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.130235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.186698 Printed all double excitations greater than 0.071721 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0466 % Double Excitation Contribution : 11.9534 % ||T1||/||T2|| : 2.7140 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 | | 0.656425 | | 3 2 | 1 1 | 11 | | -0.656425 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 2 2 4 | 4 35 | 2128 | -0.071330 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.116683 | | 4 1 1 1 | 1 7 5 5 | 9 51 | 2453 | 0.071330 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.092358 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.116683 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.116683 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.092358 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.116683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.187666 Printed all double excitations greater than 0.069147 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9723 % Double Excitation Contribution : 13.0277 % ||T1||/||T2|| : 2.5838 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 | | 0.650722 | | 3 2 | 2 1 | 12 | | 0.650722 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 5 4 | 9 38 | 2193 | 0.073387 | | 4 1 1 1 | 1 11 3 5 | 5 55 | 2529 | -0.095776 | | 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | -0.126176 | | 3 1 2 1 | 4 10 1 5 | 14 54 | 2518 | 0.073387 | | 2 1 3 1 | 5 5 1 4 | 20 38 | 2204 | -0.095776 | | 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | -0.116844 | | 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | -0.116844 | | 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | -0.126176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.186518 Printed all double excitations greater than 0.072188 ******************************************************************************* -------------------------- 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 0.1918523999 5.2205693644 2 0.1939123292 5.2766228939 3 0.6031579348 16.4127623030 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.099539516477293 @@ 4 2 -124.097479587109319 @@ 4 3 -123.688233981551477 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8142 % Double Excitation Contribution (+/-): 1.2158 % / 2.9699 % ||T1||/||T2|| : 4.7844 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 | | 0.684793 | | 3 2 | 1 1 | 11 | | 0.684793 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.057782 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | -0.048799 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | 0.047911 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.053052 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.053052 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.048799 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.047911 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.057782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.195769 Printed all double excitations greater than 0.040918 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5042 % Double Excitation Contribution (+/-): 1.2311 % / 3.2646 % ||T1||/||T2|| : 4.6090 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 | | 0.683746 | | 3 2 | 1 1 | 11 | | -0.683746 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.065426 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.048875 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.048049 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.055984 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.055984 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.048875 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.048049 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.065426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.195453 Printed all double excitations greater than 0.042407 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9071 % Double Excitation Contribution (+/-): 1.6793 % / 3.4136 % ||T1||/||T2|| : 4.3168 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 | | 0.680189 | | 3 2 | 2 1 | 12 | | 0.680189 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 11 3 5 | 5 55 | (+) 2529 | -0.048396 | | 4 1 1 1 | 1 11 3 5 | 5 55 | (-) 2529 | 0.050137 | | 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | 0.049005 | | 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | 0.064450 | | 2 1 3 1 | 5 5 1 4 | 20 38 | (+) 2204 | -0.048396 | | 2 1 3 1 | 5 5 1 4 | 20 38 | (-) 2204 | 0.050137 | | 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | 0.059567 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | -0.049005 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | 0.059567 | | 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | 0.064450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.194841 Printed all double excitations greater than 0.045135 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 : -124.2913919163459155 Iter. 1: Coupled cluster CCSD energy : -124.2794476853957804 Iter. 2: Coupled cluster CCSD energy : -124.2881270122311577 Iter. 3: Coupled cluster CCSD energy : -124.2946743860274381 Iter. 4: Coupled cluster CCSD energy : -124.2941874096887886 Iter. 5: Coupled cluster CCSD energy : -124.2942856885629652 Iter. 6: Coupled cluster CCSD energy : -124.2939807008235249 Iter. 7: Coupled cluster CCSD energy : -124.2939029823218391 Iter. 8: Coupled cluster CCSD energy : -124.2939120020216421 Iter. 9: Coupled cluster CCSD energy : -124.2939175599885289 Iter. 10: Coupled cluster CCSD energy : -124.2939161654496303 Iter. 11: Coupled cluster CCSD energy : -124.2939177862676416 Iter. 12: Coupled cluster CCSD energy : -124.2939175813106800 Iter. 13: Coupled cluster CCSD energy : -124.2939175745433005 CCSD energy converged to within 0.10D-07 is -124.293917574543 Final 2-norm of the CC vector function: 3.80197740D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0089515030 Total RSTAR energy: -124.2913919163 Total CCSD energy: -124.2939175745 +--------------------------------------------+ ! 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 0.2290428603 6.2325732714 2 0.2484659587 6.7611026662 3 0.3686479643 10.0314213936 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.064874714271625 @@ 1 2 -124.045451615810407 @@ 1 3 -123.925269610286833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3219 % Double Excitation Contribution : 7.6781 % ||T1||/||T2|| : 3.4676 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 | | -0.673295 | | 3 3 | 1 1 | 61 | | 0.673295 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.100940 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.100940 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.068400 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.068400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.192169 Printed all double excitations greater than 0.055419 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3053 % Double Excitation Contribution : 7.6947 % ||T1||/||T2|| : 3.4635 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 | | -0.348986 | | 2 2 | 1 1 | 56 | | 0.613435 | | 3 3 | 1 1 | 61 | | 0.613435 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 45 34 | 1024 | -0.087625 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.076182 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.076182 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.061124 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.094095 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.061124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.192151 Printed all double excitations greater than 0.055479 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6906 % Double Excitation Contribution : 8.3094 % ||T1||/||T2|| : 3.3218 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 | | 0.842193 | | 2 2 | 1 1 | 56 | | 0.285851 | | 3 3 | 1 1 | 61 | | 0.285851 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 45 34 | 1024 | 0.088042 | | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | 0.072701 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.057942 | | 2 2 1 1 | 1 1 5 4 | 21 16 | 2371 | 0.068669 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.065650 | | 3 3 1 1 | 1 1 5 4 | 21 16 | 3112 | 0.068669 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.065650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.191510 Printed all double excitations greater than 0.057652 -------------------------- 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 0.2164348601 5.8894921358 2 0.2248861817 6.1194642948 3 0.2340708627 6.3693921780 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.077482714399679 @@ 1 2 -124.069031392806309 @@ 1 3 -124.059846711816050 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3500 % Double Excitation Contribution (+/-): 1.1679 % / 1.4822 % ||T1||/||T2|| : 6.0610 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 | | 0.207444 | | 2 2 | 1 1 | 56 | | 0.670773 | | 3 3 | 1 1 | 61 | | 0.670773 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.051141 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.049013 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.051141 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.049013 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.045661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.197332 Printed all double excitations greater than 0.032558 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1572 % Double Excitation Contribution (+/-): 0.8506 % / 1.9922 % ||T1||/||T2|| : 5.8461 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 | | -0.690426 | | 3 3 | 1 1 | 61 | | 0.690426 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.049641 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.053477 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.049641 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.053477 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.055445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.197137 Printed all double excitations greater than 0.033721 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7998 % Double Excitation Contribution (+/-): 0.2156 % / 0.9846 % ||T1||/||T2|| : 9.0730 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 | | 0.934116 | | 1 1 | 3 5 | 47 | | -0.229014 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 45 34 | (-) 1024 | 0.026627 | | 1 1 1 1 | 5 1 5 5 | 49 45 | (-) 1221 | -0.022358 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.032176 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.032176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.198796 Printed all double excitations greater than 0.021911 ******************************************************************************* -------------------------- 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 0.1941162444 5.2821717066 2 0.3052221349 8.3055167820 3 0.3624680702 9.8632579220 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.099801330187617 @@ 2 2 -123.988695439650499 @@ 2 3 -123.931449504346659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6580 % Double Excitation Contribution : 7.3420 % ||T1||/||T2|| : 3.5525 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 | | -0.254891 | | 2 1 | 1 5 | 21 | | 0.911505 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.054655 | | 2 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.083059 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.057959 | | 2 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.054289 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.138894 | | 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | -0.059207 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.057959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.192518 Printed all double excitations greater than 0.054192 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8735 % Double Excitation Contribution : 9.1265 % ||T1||/||T2|| : 3.1555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.925394 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.095631 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.073154 | | 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | -0.168955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.190655 Printed all double excitations greater than 0.060420 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.8272 % Double Excitation Contribution : 14.1728 % ||T1||/||T2|| : 2.4609 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 | | 0.866361 | | 2 1 | 1 5 | 21 | | 0.259425 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.263075 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.091313 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.084648 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.104153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.185286 Printed all double excitations greater than 0.075293 ******************************************************************************* -------------------------- 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 0.1154986399 3.1428778673 2 0.2819660283 7.6726859293 3 0.2941491230 8.0042048009 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.178418934597957 @@ 2 2 -124.011951546277942 @@ 2 3 -123.999768451545492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1823 % Double Excitation Contribution (+/-): 0.1174 % / 0.7003 % ||T1||/||T2|| : 11.0134 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 | | 0.959234 | | 2 1 | 2 5 | 22 | | -0.218630 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.033123 | | 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | -0.021866 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.018577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.199181 Printed all double excitations greater than 0.018085 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3366 % Double Excitation Contribution (+/-): 0.3623 % / 2.3011 % ||T1||/||T2|| : 6.0453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | -0.719241 | | 2 1 | 1 4 | 16 | | 0.633357 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.070871 | | 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | -0.032661 | | 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | 0.042307 | | 1 1 2 1 | 11 11 1 4 | 36 44 | (-) 1670 | -0.052097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.197319 Printed all double excitations greater than 0.032640 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9911 % Double Excitation Contribution (+/-): 0.3673 % / 2.6416 % ||T1||/||T2|| : 5.6776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.696581 | | 2 1 | 1 4 | 16 | | 0.659243 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | 0.035416 | | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.062220 | | 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.036294 | | 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | 0.060086 | | 1 1 2 1 | 11 11 1 4 | 36 44 | (-) 1670 | 0.049919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.196968 Printed all double excitations greater than 0.034692 ******************************************************************************* -------------------------- 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 0.1941162444 5.2821717066 2 0.3052221349 8.3055167820 3 0.3624680702 9.8632579220 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.099801330187617 @@ 3 2 -123.988695439650485 @@ 3 3 -123.931449504346659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6580 % Double Excitation Contribution : 7.3420 % ||T1||/||T2|| : 3.5525 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 | | -0.254891 | | 3 1 | 1 5 | 21 | | 0.911505 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.054655 | | 3 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.083059 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.057959 | | 3 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.054289 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.138894 | | 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | -0.059207 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.057959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.192518 Printed all double excitations greater than 0.054192 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8735 % Double Excitation Contribution : 9.1265 % ||T1||/||T2|| : 3.1555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.925394 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | -0.168955 | | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.073154 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.095631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.190655 Printed all double excitations greater than 0.060420 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.8272 % Double Excitation Contribution : 14.1728 % ||T1||/||T2|| : 2.4609 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 | | 0.866361 | | 3 1 | 1 5 | 21 | | 0.259425 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.263075 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.091313 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.084648 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.104153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.185286 Printed all double excitations greater than 0.075293 ******************************************************************************* -------------------------- 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 0.1154986399 3.1428778673 2 0.2819660283 7.6726859293 3 0.2941491230 8.0042048009 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.178418934597957 @@ 3 2 -124.011951546277942 @@ 3 3 -123.999768451545478 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1823 % Double Excitation Contribution (+/-): 0.1174 % / 0.7003 % ||T1||/||T2|| : 11.0134 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 | | 0.959234 | | 3 1 | 2 5 | 22 | | -0.218630 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.033123 | | 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | -0.021866 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.018577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.199181 Printed all double excitations greater than 0.018085 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3366 % Double Excitation Contribution (+/-): 0.3623 % / 2.3011 % ||T1||/||T2|| : 6.0453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | -0.719241 | | 3 1 | 1 4 | 16 | | 0.633357 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.070871 | | 3 1 1 1 | 4 4 3 5 | 14 48 | (-) 1800 | -0.052097 | | 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | 0.042307 | | 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | -0.032661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.197319 Printed all double excitations greater than 0.032640 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9911 % Double Excitation Contribution (+/-): 0.3673 % / 2.6416 % ||T1||/||T2|| : 5.6776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.696581 | | 3 1 | 1 4 | 16 | | 0.659243 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | 0.035416 | | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.062220 | | 3 1 1 1 | 4 4 3 5 | 14 48 | (-) 1800 | 0.049919 | | 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | 0.060086 | | 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.036294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.196968 Printed all double excitations greater than 0.034692 ******************************************************************************* -------------------------- 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 0.2290401008 6.2324981833 2 0.2307871078 6.2800366601 3 0.4237057278 11.5296193499 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.064877473710382 @@ 4 2 -124.063130466778134 @@ 4 3 -123.870211846788507 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3503 % Double Excitation Contribution : 8.6497 % ||T1||/||T2|| : 3.2498 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 | | 0.669744 | | 3 2 | 1 1 | 11 | | 0.669744 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.071342 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.100409 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.064733 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.064733 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.100409 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.071342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.191155 Printed all double excitations greater than 0.058821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1968 % Double Excitation Contribution : 7.8032 % ||T1||/||T2|| : 3.4373 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 | | 0.672823 | | 3 2 | 1 1 | 11 | | -0.672823 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.061936 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.101723 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.061936 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.061936 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.101723 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.061936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.192038 Printed all double excitations greater than 0.055869 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.1265 % Double Excitation Contribution : 95.8735 % ||T1||/||T2|| : 0.2075 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 | | 0.056855 | | 3 2 | 1 1 | 11 | | 0.056855 | | 4 1 | 1 5 | 9 | | 0.183706 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | -0.218261 | | 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | -0.218261 | | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.879040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.040627 Printed all double excitations greater than 0.195830 ******************************************************************************* -------------------------- 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 0.2248822387 6.1193570006 2 0.2284523059 6.2165034698 3 0.3854483683 10.4885836438 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.069035335794268 @@ 4 2 -124.065465268630362 @@ 4 3 -123.908469206210725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1572 % Double Excitation Contribution (+/-): 0.8506 % / 1.9923 % ||T1||/||T2|| : 5.8460 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 | | 0.690424 | | 3 2 | 1 1 | 11 | | 0.690424 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | -0.049637 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | 0.053480 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.049637 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.053480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.197137 Printed all double excitations greater than 0.033721 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8829 % Double Excitation Contribution (+/-): 0.8489 % / 2.2682 % ||T1||/||T2|| : 5.5750 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 | | 0.689671 | | 3 2 | 1 1 | 11 | | -0.689671 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.049381 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.053262 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.049381 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.053262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.196858 Printed all double excitations greater than 0.035311 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4546 % Double Excitation Contribution (+/-): 6.1582 % / 90.3872 % ||T1||/||T2|| : 0.1892 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 | | 0.130629 | | 3 2 | 1 1 | 11 | | -0.130629 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.232813 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.867896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9174 Printed all single excitations greater than 0.037173 Printed all double excitations greater than 0.196515 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 : -124.2939175745433005 Iter. 1: Coupled cluster CC3 energy : -124.3059676418392598 Iter. 2: Coupled cluster CC3 energy : -124.3048061657891168 Iter. 3: Coupled cluster CC3 energy : -124.3065484960771556 Iter. 4: Coupled cluster CC3 energy : -124.3072413233494871 Iter. 5: Coupled cluster CC3 energy : -124.3073624146039435 Iter. 6: Coupled cluster CC3 energy : -124.3072911363416608 Iter. 7: Coupled cluster CC3 energy : -124.3072991888189165 Iter. 8: Coupled cluster CC3 energy : -124.3073010962154683 Iter. 9: Coupled cluster CC3 energy : -124.3073018874696345 Iter. 10: Coupled cluster CC3 energy : -124.3073020601207475 Iter. 11: Coupled cluster CC3 energy : -124.3073021865400136 Iter. 12: Coupled cluster CC3 energy : -124.3073021475345286 Iter. 13: Coupled cluster CC3 energy : -124.3073021429315332 CC3 energy converged to within 0.10D-07 is -124.307302142932 Final 2-norm of the CC vector function: 2.88252892D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0089515030 Total RSTAR energy: -124.2939175745 Total CC3 energy: -124.3073021429 +--------------------------------------------+ ! 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= 0.368648 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2030069132 5.5240991129 2 0.2032401525 5.5304458778 3 0.3567525395 9.7077304195 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.104295229713387 @@ 1 2 -124.104061990385091 @@ 1 3 -123.950549603456849 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.2279 % Double Excitation Contribution : 24.7721 % ||T1||/||T2|| : 1.7426 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 | | -0.280882 | | 2 2 | 1 1 | 56 | | 0.562450 | | 3 3 | 1 1 | 61 | | 0.562450 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.146192 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.146192 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.154916 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.298974 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.154916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9443 Printed all single excitations greater than 0.173468 Printed all double excitations greater than 0.099543 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.8134 % Double Excitation Contribution : 17.1866 % ||T1||/||T2|| : 2.1951 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 | | -0.635525 | | 3 3 | 1 1 | 61 | | 0.635525 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.164042 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.164042 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.151836 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.151836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.182004 Printed all double excitations greater than 0.082913 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.8106 % Double Excitation Contribution : 14.1894 % ||T1||/||T2|| : 2.4592 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 | | 0.882779 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 45 34 | 1024 | 0.133759 | | 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.099336 | | 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.099336 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.106056 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.110124 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.110124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9233 Printed all single excitations greater than 0.185268 Printed all double excitations greater than 0.075338 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= 0.356753 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203579 5.539659 2 0.203745 5.544194 3 0.356886 9.711375 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= 0.356886 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203577 5.539600 2 0.203737 5.543972 3 0.356885 9.711329 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 -123.950417349226754 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9383 % Double Excitation Contribution : 17.0617 % ||T1||/||T2|| : 2.2048 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 | | -0.636023 | | 3 3 | 1 1 | 61 | | 0.636023 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.163440 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.163440 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.150834 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.150834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.182141 Printed all double excitations greater than 0.082612 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.5566 % Double Excitation Contribution : 24.4434 % ||T1||/||T2|| : 1.7581 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 | | -0.281555 | | 2 2 | 1 1 | 56 | | 0.563707 | | 3 3 | 1 1 | 61 | | 0.563707 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.145379 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.145379 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.153677 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.295925 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.153677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9444 Printed all single excitations greater than 0.173847 Printed all double excitations greater than 0.098881 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.9020 % Double Excitation Contribution : 14.0980 % ||T1||/||T2|| : 2.4684 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 | | 0.882634 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 45 34 | 1024 | 0.133159 | | 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.098840 | | 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.098840 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.105126 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.109509 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.109509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9227 Printed all single excitations greater than 0.185367 Printed all double excitations greater than 0.075095 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= 0.203737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207431 5.644492 2 0.211619 5.758447 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= 0.211619 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207261 5.639853 2 0.211271 5.748988 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= 0.211271 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207265 5.639956 2 0.211285 5.749358 Converged root to diff. -0.000014 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.096017135858716 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.2620 % Double Excitation Contribution : 15.7380 % ||T1||/||T2|| : 2.3139 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 | | -0.641330 | | 3 3 | 1 1 | 61 | | 0.641330 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.156588 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.156588 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.140351 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.140351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.183589 Printed all double excitations greater than 0.079342 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.8199 % Double Excitation Contribution : 21.1801 % ||T1||/||T2|| : 1.9291 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 | | -0.288790 | | 2 2 | 1 1 | 56 | | 0.575887 | | 3 3 | 1 1 | 61 | | 0.575887 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.136624 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.136624 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.140670 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.264442 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.140670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9453 Printed all single excitations greater than 0.177561 Printed all double excitations greater than 0.092044 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.207265 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207350 5.642282 Converged root to diff. -0.000086 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.099952079929082 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.2942 % Double Excitation Contribution : 15.7058 % ||T1||/||T2|| : 2.3167 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 | | -0.641454 | | 3 3 | 1 1 | 61 | | 0.641454 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.156456 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.156456 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.140066 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.140066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.183624 Printed all double excitations greater than 0.079261 -------------------------- 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= 0.234071 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2017355793 5.4895043565 2 0.2066746015 5.6239019883 3 0.2329758362 6.3395949905 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.105566563655543 @@ 1 2 -124.100627541413473 @@ 1 3 -124.074326306731535 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2616 % Double Excitation Contribution (+/-): 3.8648 % / 2.8737 % ||T1||/||T2|| : 3.7202 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 | | 0.671464 | | 3 3 | 1 1 | 61 | | 0.671464 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.081418 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.080468 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.081418 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.080468 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.128390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.193144 Printed all double excitations greater than 0.051917 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9243 % Double Excitation Contribution (+/-): 1.9813 % / 5.0944 % ||T1||/||T2|| : 3.6239 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 | | -0.673370 | | 3 3 | 1 1 | 61 | | 0.673370 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.079314 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.084088 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.079314 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.084088 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.137212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.192794 Printed all double excitations greater than 0.053200 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1660 % Double Excitation Contribution (+/-): 0.3909 % / 1.4432 % ||T1||/||T2|| : 7.3160 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 | | 0.951087 | | 1 1 | 3 5 | 47 | | -0.227137 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 45 34 | (-) 1024 | 0.030915 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.035265 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.046866 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.035265 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.046866 | | 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | -0.027474 | | 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | -0.027474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198157 Printed all double excitations greater than 0.027085 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= 0.232976 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201759 5.490130 2 0.206701 5.624607 3 0.232978 6.339641 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.074324608186757 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2663 % Double Excitation Contribution (+/-): 3.8615 % / 2.8722 % ||T1||/||T2|| : 3.7216 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 | | 0.671478 | | 3 3 | 1 1 | 61 | | 0.671478 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.081395 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.080442 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.081395 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.080442 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.128313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.193149 Printed all double excitations greater than 0.051899 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9292 % Double Excitation Contribution (+/-): 1.9800 % / 5.0908 % ||T1||/||T2|| : 3.6253 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 | | -0.673388 | | 3 3 | 1 1 | 61 | | 0.673388 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.079284 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.084066 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.079284 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.084066 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.137130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.192800 Printed all double excitations greater than 0.053182 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1660 % Double Excitation Contribution (+/-): 0.3909 % / 1.4431 % ||T1||/||T2|| : 7.3161 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 | | 0.951089 | | 1 1 | 3 5 | 47 | | -0.227138 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 45 34 | (-) 1024 | 0.030915 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.035266 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.046865 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.035266 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.046865 | | 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | -0.027474 | | 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | -0.027474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198157 Printed all double excitations greater than 0.027085 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= 0.206701 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202163 5.501134 2 0.207170 5.637390 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= 0.207170 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202168 5.501260 2 0.207175 5.637508 Converged root to diff. -0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.100127537695855 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3856 % Double Excitation Contribution (+/-): 3.7729 % / 2.8415 % ||T1||/||T2|| : 3.7575 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 | | 0.671854 | | 3 3 | 1 1 | 61 | | 0.671854 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.080810 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.079812 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.080810 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.079812 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.126027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.193272 Printed all double excitations greater than 0.051437 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0486 % Double Excitation Contribution (+/-): 1.9517 % / 4.9997 % ||T1||/||T2|| : 3.6586 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 | | -0.673854 | | 3 3 | 1 1 | 61 | | 0.673854 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.078664 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.083501 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.078664 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.083501 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.134984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.192923 Printed all double excitations greater than 0.052731 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.202168 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202226 5.502848 Converged root to diff. -0.000058 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.105076203438841 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4047 % Double Excitation Contribution (+/-): 3.7580 % / 2.8373 % ||T1||/||T2|| : 3.7633 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 | | 0.671929 | | 3 3 | 1 1 | 61 | | 0.671929 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.080707 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.079737 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.080707 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.079737 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.125651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.193292 Printed all double excitations greater than 0.051363 ******************************************************************************* -------------------------- 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= 0.362468 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1900381480 5.1712010608 2 0.2972578551 8.0887977038 3 0.3394673568 9.2373766735 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.117263994895481 @@ 2 2 -124.010044287860296 @@ 2 3 -123.967834786099530 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2745 % Double Excitation Contribution : 11.7255 % ||T1||/||T2|| : 2.7438 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 | | -0.258160 | | 2 1 | 1 5 | 21 | | 0.887117 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.098270 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.092210 | | 2 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.094699 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.168115 | | 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | -0.069339 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.090399 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.081120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.187909 Printed all double excitations greater than 0.068485 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.2684 % Double Excitation Contribution : 18.7316 % ||T1||/||T2|| : 2.0829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.863178 | | 2 1 | 1 4 | 16 | | 0.180342 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.161820 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.142337 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.127669 | | 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | -0.230906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9453 Printed all single excitations greater than 0.180298 Printed all double excitations greater than 0.086560 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.7746 % Double Excitation Contribution : 30.2254 % ||T1||/||T2|| : 1.5194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | -0.207721 | | 2 1 | 1 4 | 16 | | 0.750191 | | 2 1 | 1 5 | 21 | | 0.271703 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.300299 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.118857 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.253155 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.203529 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.139852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.167062 Printed all double excitations greater than 0.109955 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= 0.339467 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190214 5.175977 2 0.297518 8.095874 3 0.340071 9.253803 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= 0.340071 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190208 5.175810 2 0.297509 8.095636 3 0.340055 9.253366 Converged root to diff. 0.000016 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.967247177554157 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3869 % Double Excitation Contribution : 11.6131 % ||T1||/||T2|| : 2.7588 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 | | -0.257840 | | 2 1 | 1 5 | 21 | | 0.887831 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.097413 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.091170 | | 2 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.094443 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.167584 | | 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | -0.069177 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.089263 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.079893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.188029 Printed all double excitations greater than 0.068156 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.4952 % Double Excitation Contribution : 18.5048 % ||T1||/||T2|| : 2.0986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.864781 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.160653 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.140939 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.125512 | | 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | -0.230010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9285 Printed all single excitations greater than 0.180549 Printed all double excitations greater than 0.086034 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.1573 % Double Excitation Contribution : 29.8427 % ||T1||/||T2|| : 1.5333 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | -0.206243 | | 2 1 | 1 4 | 16 | | 0.753050 | | 2 1 | 1 5 | 21 | | 0.271957 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.301106 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.118473 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.249971 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.200039 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.138226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.167520 Printed all double excitations greater than 0.109257 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= 0.297509 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190520 5.184315 2 0.297966 8.108078 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= 0.297966 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190516 5.184195 2 0.297960 8.107913 Converged root to diff. 0.000006 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.009341824947697 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5797 % Double Excitation Contribution : 11.4203 % ||T1||/||T2|| : 2.7850 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 | | -0.257162 | | 2 1 | 1 5 | 21 | | 0.889095 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.095935 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.089420 | | 2 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.094018 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.166656 | | 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | -0.068890 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.087331 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.077700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.188234 Printed all double excitations greater than 0.067588 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.8823 % Double Excitation Contribution : 18.1177 % ||T1||/||T2|| : 2.1259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.867525 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.158609 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.138541 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.121779 | | 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | -0.228526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9295 Printed all single excitations greater than 0.180978 Printed all double excitations greater than 0.085130 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.190516 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.191229 5.203614 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.191229 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.191224 5.203460 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.116078487480067 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9987 % Double Excitation Contribution : 11.0013 % ||T1||/||T2|| : 2.8443 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 | | -0.255869 | | 2 1 | 1 5 | 21 | | 0.891785 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.092579 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.085499 | | 2 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.093060 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.164536 | | 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | -0.068228 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.083100 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.072977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.188678 Printed all double excitations greater than 0.066336 ******************************************************************************* -------------------------- 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= 0.294149 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1172231764 3.1898048922 2 0.2704165063 7.3584074504 3 0.2870649731 7.8114352768 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.190078966498604 @@ 2 2 -124.036885636605462 @@ 2 3 -124.020237169811665 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6612 % Double Excitation Contribution (+/-): 0.2300 % / 1.1088 % ||T1||/||T2|| : 8.5845 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 | | 0.957899 | | 2 1 | 2 5 | 22 | | -0.212849 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.024715 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.030375 | | 2 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.038511 | | 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | -0.025923 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.036374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198657 Printed all double excitations greater than 0.023141 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1550 % Double Excitation Contribution (+/-): 1.6511 % / 7.1939 % ||T1||/||T2|| : 3.2103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | -0.322804 | | 2 1 | 1 4 | 16 | | 0.864878 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.126694 | | 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | 0.092783 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.102861 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.121557 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.081258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.190950 Printed all double excitations greater than 0.059481 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2971 % Double Excitation Contribution (+/-): 0.9733 % / 4.7295 % ||T1||/||T2|| : 4.0663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.906951 | | 2 1 | 1 4 | 16 | | 0.273578 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.079990 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.065742 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.073618 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.051044 | | 1 1 2 1 | 11 11 1 4 | 36 44 | (-) 1670 | 0.095479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.194213 Printed all double excitations greater than 0.047761 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= 0.287065 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117237 3.190187 2 0.270567 7.362494 3 0.287130 7.813196 Converged root to diff. -0.000065 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.020172463827294 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6643 % Double Excitation Contribution (+/-): 0.2292 % / 1.1065 % ||T1||/||T2|| : 8.5947 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 | | 0.957905 | | 2 1 | 2 5 | 22 | | -0.212854 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.024643 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.030290 | | 2 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.038478 | | 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | -0.025886 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.036296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198660 Printed all double excitations greater than 0.023114 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2278 % Double Excitation Contribution (+/-): 1.6310 % / 7.1411 % ||T1||/||T2|| : 3.2249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | -0.325252 | | 2 1 | 1 4 | 16 | | 0.864407 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.126498 | | 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | 0.092491 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.101947 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.120590 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.080675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.191027 Printed all double excitations greater than 0.059236 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3146 % Double Excitation Contribution (+/-): 0.9682 % / 4.7173 % ||T1||/||T2|| : 4.0729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.906216 | | 2 1 | 1 4 | 16 | | 0.276312 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.079712 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.065427 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.073321 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.050979 | | 1 1 2 1 | 11 11 1 4 | 36 44 | (-) 1670 | 0.095263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.194231 Printed all double excitations greater than 0.047688 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= 0.270567 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117271 3.191104 2 0.270879 7.370990 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= 0.270879 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117271 3.191107 2 0.270879 7.370990 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 -124.036423228792003 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6726 % Double Excitation Contribution (+/-): 0.2272 % / 1.1002 % ||T1||/||T2|| : 8.6218 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 | | 0.957911 | | 2 1 | 2 5 | 22 | | -0.212917 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.024460 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.030093 | | 2 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.038418 | | 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | -0.025814 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.036064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198668 Printed all double excitations greater than 0.023043 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3955 % Double Excitation Contribution (+/-): 1.5791 % / 7.0255 % ||T1||/||T2|| : 3.2591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | -0.330488 | | 2 1 | 1 4 | 16 | | 0.863471 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.126396 | | 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | 0.092012 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.099566 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.118238 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.079016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.191202 Printed all double excitations greater than 0.058667 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.117271 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117554 3.198797 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.117554 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117554 3.198800 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 -124.189748416879553 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7382 % Double Excitation Contribution (+/-): 0.2117 % / 1.0501 % ||T1||/||T2|| : 8.8460 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 | | 0.957978 | | 2 1 | 2 5 | 22 | | -0.213313 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.022918 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.028610 | | 2 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.037824 | | 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | -0.025267 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.034015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198734 Printed all double excitations greater than 0.022466 ******************************************************************************* -------------------------- 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= 0.362468 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1900381480 5.1712010608 2 0.2972578551 8.0887977038 3 0.3394673568 9.2373766735 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.117263994895481 @@ 3 2 -124.010044287860296 @@ 3 3 -123.967834786099544 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2745 % Double Excitation Contribution : 11.7255 % ||T1||/||T2|| : 2.7438 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 | | -0.258160 | | 3 1 | 1 5 | 21 | | 0.887117 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.092210 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.098270 | | 3 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.094699 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.081120 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.168115 | | 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | -0.069339 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.090399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.187909 Printed all double excitations greater than 0.068485 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.2684 % Double Excitation Contribution : 18.7316 % ||T1||/||T2|| : 2.0829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.863178 | | 3 1 | 1 4 | 16 | | 0.180342 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | -0.230906 | | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.142337 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.127669 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.161820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9453 Printed all single excitations greater than 0.180298 Printed all double excitations greater than 0.086560 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.7746 % Double Excitation Contribution : 30.2254 % ||T1||/||T2|| : 1.5194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | -0.207721 | | 3 1 | 1 4 | 16 | | 0.750191 | | 3 1 | 1 5 | 21 | | 0.271703 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.300299 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.203529 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.118857 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.253155 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.139852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.167062 Printed all double excitations greater than 0.109955 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= 0.339467 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190214 5.175977 2 0.297518 8.095874 3 0.340071 9.253803 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= 0.340071 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190208 5.175810 2 0.297509 8.095636 3 0.340055 9.253366 Converged root to diff. 0.000016 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.967247177554157 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3869 % Double Excitation Contribution : 11.6131 % ||T1||/||T2|| : 2.7588 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 | | -0.257840 | | 3 1 | 1 5 | 21 | | 0.887831 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.091170 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.097413 | | 3 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.094443 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.079893 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.167584 | | 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | -0.069177 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.089263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.188029 Printed all double excitations greater than 0.068156 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.4952 % Double Excitation Contribution : 18.5048 % ||T1||/||T2|| : 2.0986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.864781 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | -0.230010 | | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.140939 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.125512 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.160653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9285 Printed all single excitations greater than 0.180549 Printed all double excitations greater than 0.086034 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.1573 % Double Excitation Contribution : 29.8427 % ||T1||/||T2|| : 1.5333 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | -0.206243 | | 3 1 | 1 4 | 16 | | 0.753050 | | 3 1 | 1 5 | 21 | | 0.271957 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.301106 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.200039 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.118473 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.249971 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.138226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.167520 Printed all double excitations greater than 0.109257 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= 0.297509 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190520 5.184315 2 0.297966 8.108078 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= 0.297966 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190516 5.184195 2 0.297960 8.107913 Converged root to diff. 0.000006 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.009341824947683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5797 % Double Excitation Contribution : 11.4203 % ||T1||/||T2|| : 2.7850 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 | | -0.257162 | | 3 1 | 1 5 | 21 | | 0.889095 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.089420 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.095935 | | 3 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.094018 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.077700 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.166656 | | 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | -0.068890 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.087331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.188234 Printed all double excitations greater than 0.067588 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.8823 % Double Excitation Contribution : 18.1177 % ||T1||/||T2|| : 2.1259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.867525 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | -0.228526 | | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.138541 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.121779 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.158609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9295 Printed all single excitations greater than 0.180978 Printed all double excitations greater than 0.085130 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.190516 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.191229 5.203614 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.191229 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.191224 5.203460 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.116078487480067 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9987 % Double Excitation Contribution : 11.0013 % ||T1||/||T2|| : 2.8443 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 | | -0.255869 | | 3 1 | 1 5 | 21 | | 0.891785 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.085499 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.092579 | | 3 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.093060 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.072977 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.164536 | | 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | -0.068228 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.083100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.188678 Printed all double excitations greater than 0.066336 ******************************************************************************* -------------------------- 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= 0.294149 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1172231764 3.1898048922 2 0.2704165063 7.3584074504 3 0.2870649731 7.8114352768 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.190078966498618 @@ 3 2 -124.036885636605462 @@ 3 3 -124.020237169811665 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6612 % Double Excitation Contribution (+/-): 0.2300 % / 1.1088 % ||T1||/||T2|| : 8.5845 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 | | 0.957899 | | 3 1 | 2 5 | 22 | | -0.212849 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.030375 | | 3 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.038511 | | 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | -0.025923 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.036374 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.024715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198657 Printed all double excitations greater than 0.023141 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1550 % Double Excitation Contribution (+/-): 1.6511 % / 7.1939 % ||T1||/||T2|| : 3.2103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | -0.322804 | | 3 1 | 1 4 | 16 | | 0.864878 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.126694 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.121557 | | 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | 0.092783 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.102861 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.081258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.190950 Printed all double excitations greater than 0.059481 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2971 % Double Excitation Contribution (+/-): 0.9733 % / 4.7295 % ||T1||/||T2|| : 4.0663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.906951 | | 3 1 | 1 4 | 16 | | 0.273578 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 4 3 5 | 14 48 | (-) 1800 | 0.095479 | | 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.073618 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.051044 | | 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.079990 | | 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.065742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.194213 Printed all double excitations greater than 0.047761 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= 0.287065 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117237 3.190187 2 0.270567 7.362494 3 0.287130 7.813196 Converged root to diff. -0.000065 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.020172463827294 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6643 % Double Excitation Contribution (+/-): 0.2292 % / 1.1065 % ||T1||/||T2|| : 8.5947 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 | | 0.957905 | | 3 1 | 2 5 | 22 | | -0.212854 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.030290 | | 3 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.038478 | | 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | -0.025886 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.036296 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.024643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198660 Printed all double excitations greater than 0.023114 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2278 % Double Excitation Contribution (+/-): 1.6310 % / 7.1411 % ||T1||/||T2|| : 3.2249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | -0.325252 | | 3 1 | 1 4 | 16 | | 0.864407 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.126498 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.120590 | | 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | 0.092491 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.101947 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.080675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.191027 Printed all double excitations greater than 0.059236 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3146 % Double Excitation Contribution (+/-): 0.9682 % / 4.7173 % ||T1||/||T2|| : 4.0729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.906216 | | 3 1 | 1 4 | 16 | | 0.276312 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 4 3 5 | 14 48 | (-) 1800 | 0.095263 | | 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.073321 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.050979 | | 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.079712 | | 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.065427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.194231 Printed all double excitations greater than 0.047688 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= 0.270567 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117271 3.191104 2 0.270879 7.370990 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= 0.270879 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117271 3.191107 2 0.270879 7.370990 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 -124.036423228792003 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6726 % Double Excitation Contribution (+/-): 0.2272 % / 1.1002 % ||T1||/||T2|| : 8.6218 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 | | 0.957911 | | 3 1 | 2 5 | 22 | | -0.212917 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.030093 | | 3 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.038418 | | 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | -0.025814 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.036064 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.024460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198668 Printed all double excitations greater than 0.023043 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3955 % Double Excitation Contribution (+/-): 1.5791 % / 7.0255 % ||T1||/||T2|| : 3.2591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | -0.330488 | | 3 1 | 1 4 | 16 | | 0.863471 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.126396 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.118238 | | 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | 0.092012 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.099566 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.079016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.191202 Printed all double excitations greater than 0.058667 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.117271 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117554 3.198797 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.117554 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117554 3.198800 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 -124.189748416879553 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7382 % Double Excitation Contribution (+/-): 0.2117 % / 1.0501 % ||T1||/||T2|| : 8.8460 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 | | 0.957978 | | 3 1 | 2 5 | 22 | | -0.213313 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.028610 | | 3 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.037824 | | 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | -0.025267 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.034015 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.022918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198734 Printed all double excitations greater than 0.022466 ******************************************************************************* -------------------------- 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= 0.423706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2015375505 5.4841157183 2 0.2049203869 5.5761673806 3 0.3679094193 10.0113245620 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.105764592471203 @@ 4 2 -124.102381756023391 @@ 4 3 -123.939392723670622 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.1960 % Double Excitation Contribution : 21.8040 % ||T1||/||T2|| : 1.8938 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 | | 0.617444 | | 3 2 | 1 1 | 11 | | 0.617444 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.154641 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.162992 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.151159 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.151159 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.162992 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.154641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.176857 Printed all double excitations greater than 0.093390 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.9947 % Double Excitation Contribution : 21.0053 % ||T1||/||T2|| : 1.9393 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 | | 0.620608 | | 3 2 | 1 1 | 11 | | -0.620608 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.150518 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.163437 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.150518 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.150518 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.163437 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.150518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.177758 Printed all double excitations greater than 0.091663 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7622 % Double Excitation Contribution : 97.2378 % ||T1||/||T2|| : 0.1685 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 | | 0.045905 | | 3 2 | 1 1 | 11 | | 0.045905 | | 4 1 | 1 5 | 9 | | 0.152429 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.928078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9428 Printed all single excitations greater than 0.033240 Printed all double excitations greater than 0.197218 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= 0.367909 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203261 5.531001 2 0.206527 5.619886 3 0.369885 10.065091 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= 0.369885 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203204 5.529464 2 0.206475 5.618462 3 0.369817 10.063240 Converged root to diff. 0.000068 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.937484881674180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.0122 % Double Excitation Contribution : 20.9878 % ||T1||/||T2|| : 1.9403 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 | | 0.620766 | | 3 2 | 1 1 | 11 | | 0.620766 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.150297 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.160294 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.146559 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.146559 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.160294 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.150297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.177778 Printed all double excitations greater than 0.091625 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.8320 % Double Excitation Contribution : 20.1680 % ||T1||/||T2|| : 1.9896 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 | | 0.623997 | | 3 2 | 1 1 | 11 | | -0.623997 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.145688 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.160854 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.145688 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.145688 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.160854 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.145688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.178698 Printed all double excitations greater than 0.089818 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8022 % Double Excitation Contribution : 97.1978 % ||T1||/||T2|| : 0.1698 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 | | 0.046529 | | 3 2 | 1 1 | 11 | | 0.046529 | | 4 1 | 1 5 | 9 | | 0.153411 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.927762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9427 Printed all single excitations greater than 0.033479 Printed all double excitations greater than 0.197178 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= 0.206475 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207369 5.642809 2 0.210363 5.724278 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= 0.210363 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207286 5.640546 2 0.210283 5.722099 Converged root to diff. 0.000080 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.097018885770396 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.9542 % Double Excitation Contribution : 19.0458 % ||T1||/||T2|| : 2.0617 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 | | 0.628615 | | 3 2 | 1 1 | 11 | | 0.628615 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.139637 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.153439 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.135316 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.135316 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.153439 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.139637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.179949 Printed all double excitations greater than 0.087283 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.8109 % Double Excitation Contribution : 18.1891 % ||T1||/||T2|| : 2.1208 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 | | 0.631948 | | 3 2 | 1 1 | 11 | | -0.631948 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.133932 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.154256 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.133932 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.133932 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.154256 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.133932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.180899 Printed all double excitations greater than 0.085297 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.207286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207350 5.642283 Converged root to diff. -0.000064 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.099952043396925 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.9849 % Double Excitation Contribution : 19.0151 % ||T1||/||T2|| : 2.0637 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 | | 0.628736 | | 3 2 | 1 1 | 11 | | 0.628736 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.139454 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.153353 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.135125 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.135125 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.153353 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.139454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.179983 Printed all double excitations greater than 0.087213 ******************************************************************************* -------------------------- 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= 0.385448 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2033898024 5.5345180569 2 0.2043480502 5.5605933055 3 0.3099571322 8.4343626117 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.103912340554103 @@ 4 2 -124.102954092768869 @@ 4 3 -123.997345010777195 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0747 % Double Excitation Contribution (+/-): 2.1767 % / 5.7485 % ||T1||/||T2|| : 3.4085 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 | | 0.670030 | | 3 2 | 1 1 | 11 | | 0.670030 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.078010 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | -0.083441 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | 0.088038 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.073828 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.073828 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.083441 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.088038 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.078010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.191911 Printed all double excitations greater than 0.056304 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6056 % Double Excitation Contribution (+/-): 2.2345 % / 6.1599 % ||T1||/||T2|| : 3.3034 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 | | 0.668392 | | 3 2 | 1 1 | 11 | | -0.668392 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.081100 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.084181 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.088497 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.075001 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.075001 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.084181 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.088497 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.081100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.191422 Printed all double excitations greater than 0.057946 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8334 % Double Excitation Contribution (+/-): 13.1421 % / 84.0244 % ||T1||/||T2|| : 0.1708 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 | | 0.117683 | | 3 2 | 1 1 | 11 | | -0.117683 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 586 | 0.218378 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.344388 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.847994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.033666 Printed all double excitations greater than 0.197146 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= 0.309957 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.205140 5.582130 2 0.206303 5.613785 3 0.313299 8.525310 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= 0.313299 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.205067 5.580154 2 0.206225 5.611658 3 0.313158 8.521459 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= 0.313158 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.205066 5.580118 2 0.206223 5.611625 3 0.313164 8.521623 Converged root to diff. -0.000006 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.994138260747064 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5169 % Double Excitation Contribution (+/-): 2.0754 % / 5.4076 % ||T1||/||T2|| : 3.5162 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 | | 0.671768 | | 3 2 | 1 1 | 11 | | 0.671768 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.074374 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | -0.081315 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | 0.086056 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.069923 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.069923 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.081315 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.086056 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.074374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.192371 Printed all double excitations greater than 0.054710 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0595 % Double Excitation Contribution (+/-): 2.1267 % / 5.8138 % ||T1||/||T2|| : 3.4049 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 | | 0.670186 | | 3 2 | 1 1 | 11 | | -0.670186 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.077761 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.081962 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.086431 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.071234 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.071234 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.081962 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.086431 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.077761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.191895 Printed all double excitations greater than 0.056358 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8957 % Double Excitation Contribution (+/-): 12.9077 % / 84.1966 % ||T1||/||T2|| : 0.1727 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 | | 0.119005 | | 3 2 | 1 1 | 11 | | -0.119005 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 586 | 0.214504 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.341247 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.849710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.034034 Printed all double excitations greater than 0.197083 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= 0.206223 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207189 5.637898 2 0.208605 5.676427 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= 0.208605 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207139 5.636545 2 0.208547 5.674846 Converged root to diff. 0.000058 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.098755400879242 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0416 % Double Excitation Contribution (+/-): 1.9527 % / 5.0057 % ||T1||/||T2|| : 3.6567 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 | | 0.673835 | | 3 2 | 1 1 | 11 | | 0.673835 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.069948 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | -0.078674 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | 0.083524 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.065187 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.065187 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.078674 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.083524 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.069948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.192916 Printed all double excitations greater than 0.052757 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6002 % Double Excitation Contribution (+/-): 1.9964 % / 5.4034 % ||T1||/||T2|| : 3.5375 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 | | 0.672324 | | 3 2 | 1 1 | 11 | | -0.672324 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.073666 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.079212 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.083799 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.066644 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.066644 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.079212 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.083799 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.073666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.192458 Printed all double excitations greater than 0.054405 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.207139 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207176 5.637555 Converged root to diff. -0.000037 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.100125784392745 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0466 % Double Excitation Contribution (+/-): 1.9515 % / 5.0019 % ||T1||/||T2|| : 3.6581 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 | | 0.673851 | | 3 2 | 1 1 | 11 | | 0.673851 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.069908 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | -0.078655 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | 0.083499 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.065154 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.065154 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.078655 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.083499 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.069908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.192921 Printed all double excitations greater than 0.052738 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.0089515030 Total MP2 energy: -124.2766872424 Total CC2 energy: -124.2913919163 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1910213 | 5.19795 | 41924.319 | 86.64 | | ^1A1 | 2 | 0.1923706 | 5.23467 | 42220.476 | 90.05 | | ^1A1 | 3 | 0.3498334 | 9.51945 | 76779.555 | 93.71 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1869640 | 5.08755 | 41033.863 | 96.11 | | ^3A1 | 2 | 0.1918527 | 5.22058 | 42106.793 | 95.81 | | ^3A1 | 3 | 0.2334268 | 6.35187 | 51231.250 | 99.07 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1883039 | 5.12401 | 41327.932 | 92.99 | | ^1B1 | 2 | 0.3063685 | 8.33671 | 67240.121 | 91.08 | | ^1B1 | 3 | 0.3632915 | 9.88567 | 79733.274 | 92.88 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1064904 | 2.89775 | 23371.941 | 99.27 | | ^3B1 | 2 | 0.2794369 | 7.60387 | 61329.314 | 97.18 | | ^3B1 | 3 | 0.2928362 | 7.96848 | 64270.111 | 97.10 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1883039 | 5.12401 | 41327.932 | 92.99 | | ^1B2 | 2 | 0.3063685 | 8.33671 | 67240.121 | 91.08 | | ^1B2 | 3 | 0.3632915 | 9.88567 | 79733.274 | 92.88 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1064904 | 2.89775 | 23371.941 | 99.27 | | ^3B2 | 2 | 0.2794369 | 7.60387 | 61329.314 | 97.18 | | ^3B2 | 3 | 0.2928362 | 7.96848 | 64270.111 | 97.10 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1923713 | 5.23469 | 42220.631 | 87.14 | | ^1A2 | 2 | 0.1947357 | 5.29903 | 42739.556 | 88.05 | | ^1A2 | 3 | 0.6018028 | 16.37589 | 132080.452 | 86.97 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1918524 | 5.22057 | 42106.734 | 95.81 | | ^3A2 | 2 | 0.1939123 | 5.27662 | 42558.837 | 95.50 | | ^3A2 | 3 | 0.6031579 | 16.41276 | 132377.864 | 94.91 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1003706612 2 ^1A1 -124.0990212699 3 ^1A1 -123.9415585181 1 ^3A1 -124.1044278777 2 ^3A1 -124.0995392500 3 ^3A1 -124.0579651649 1 ^1B1 -124.1030880005 2 ^1B1 -123.9850233779 3 ^1B1 -123.9281003844 1 ^3B1 -124.1849015183 2 ^3B1 -124.0119549974 3 ^3B1 -123.9985557426 1 ^1B2 -124.1030880005 2 ^1B2 -123.9850233779 3 ^1B2 -123.9281003844 1 ^3B2 -124.1849015183 2 ^3B2 -124.0119549974 3 ^3B2 -123.9985557426 1 ^1A2 -124.0990205665 2 ^1A2 -124.0966561688 3 ^1A2 -123.6895890904 1 ^3A2 -124.0995395165 2 ^3A2 -124.0974795871 3 ^3A2 -123.6882339816 Total SCF energy: -124.0089515030 Total RSTAR energy: -124.2913919163 Total CCSD energy: -124.2939175745 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2290429 | 6.23257 | 50269.097 | 92.32 | | ^1A1 | 2 | 0.2484660 | 6.76110 | 54531.974 | 92.31 | | ^1A1 | 3 | 0.3686480 | 10.03142 | 80908.875 | 91.69 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2164349 | 5.88949 | 47501.961 | 97.35 | | ^3A1 | 2 | 0.2248862 | 6.11946 | 49356.811 | 97.16 | | ^3A1 | 3 | 0.2340709 | 6.36939 | 51372.616 | 98.80 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1941162 | 5.28217 | 42603.591 | 92.66 | | ^1B1 | 2 | 0.3052221 | 8.30552 | 66988.515 | 90.87 | | ^1B1 | 3 | 0.3624681 | 9.86326 | 79552.545 | 85.83 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1154986 | 3.14288 | 25349.021 | 99.18 | | ^3B1 | 2 | 0.2819660 | 7.67269 | 61884.390 | 97.34 | | ^3B1 | 3 | 0.2941491 | 8.00420 | 64558.270 | 96.99 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1941162 | 5.28217 | 42603.591 | 92.66 | | ^1B2 | 2 | 0.3052221 | 8.30552 | 66988.515 | 90.87 | | ^1B2 | 3 | 0.3624681 | 9.86326 | 79552.545 | 85.83 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1154986 | 3.14288 | 25349.021 | 99.18 | | ^3B2 | 2 | 0.2819660 | 7.67269 | 61884.390 | 97.34 | | ^3B2 | 3 | 0.2941491 | 8.00420 | 64558.270 | 96.99 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2290401 | 6.23250 | 50268.491 | 91.35 | | ^1A2 | 2 | 0.2307871 | 6.28004 | 50651.915 | 92.20 | | ^1A2 | 3 | 0.4237057 | 11.52962 | 92992.658 | 4.13 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2248822 | 6.11936 | 49355.946 | 97.16 | | ^3A2 | 2 | 0.2284523 | 6.21650 | 50139.485 | 96.88 | | ^3A2 | 3 | 0.3854484 | 10.48858 | 84596.138 | 3.45 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.0648747143 2 ^1A1 -124.0454516158 3 ^1A1 -123.9252696103 1 ^3A1 -124.0774827144 2 ^3A1 -124.0690313928 3 ^3A1 -124.0598467118 1 ^1B1 -124.0998013302 2 ^1B1 -123.9886954397 3 ^1B1 -123.9314495043 1 ^3B1 -124.1784189346 2 ^3B1 -124.0119515463 3 ^3B1 -123.9997684515 1 ^1B2 -124.0998013302 2 ^1B2 -123.9886954397 3 ^1B2 -123.9314495043 1 ^3B2 -124.1784189346 2 ^3B2 -124.0119515463 3 ^3B2 -123.9997684515 1 ^1A2 -124.0648774737 2 ^1A2 -124.0631304668 3 ^1A2 -123.8702118468 1 ^3A2 -124.0690353358 2 ^3A2 -124.0654652686 3 ^3A2 -123.9084692062 Total SCF energy: -124.0089515030 Total RSTAR energy: -124.2939175745 Total CC3 energy: -124.3073021429 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2073501 | 5.64228 | 45508.078 | 84.29 | | ^1A1 | 2 | 0.2112850 | 5.74936 | 46371.699 | 78.82 | | ^1A1 | 3 | 0.3568848 | 9.71133 | 78327.158 | 85.90 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2022259 | 5.50285 | 44383.463 | 93.40 | | ^3A1 | 2 | 0.2071746 | 5.63751 | 45469.570 | 93.05 | | ^3A1 | 3 | 0.2329775 | 6.33964 | 51132.658 | 98.17 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1912237 | 5.20346 | 41968.741 | 89.00 | | ^1B1 | 2 | 0.2979603 | 8.10791 | 65394.730 | 81.88 | | ^1B1 | 3 | 0.3400550 | 9.25337 | 74633.437 | 70.16 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1175537 | 3.19880 | 25800.060 | 98.74 | | ^3B1 | 2 | 0.2708789 | 7.37099 | 59451.049 | 91.40 | | ^3B1 | 3 | 0.2871297 | 7.81320 | 63017.680 | 94.31 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1912237 | 5.20346 | 41968.741 | 89.00 | | ^1B2 | 2 | 0.2979603 | 8.10791 | 65394.730 | 81.88 | | ^1B2 | 3 | 0.3400550 | 9.25337 | 74633.437 | 70.16 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1175537 | 3.19880 | 25800.060 | 98.74 | | ^3B2 | 2 | 0.2708789 | 7.37099 | 59451.049 | 91.40 | | ^3B2 | 3 | 0.2871297 | 7.81320 | 63017.680 | 94.31 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2073501 | 5.64228 | 45508.086 | 80.98 | | ^1A2 | 2 | 0.2102833 | 5.72210 | 46151.840 | 81.81 | | ^1A2 | 3 | 0.3698173 | 10.06324 | 81165.506 | 2.80 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2071764 | 5.63756 | 45469.954 | 93.05 | | ^3A2 | 2 | 0.2085467 | 5.67485 | 45770.719 | 92.60 | | ^3A2 | 3 | 0.3131639 | 8.52162 | 68731.527 | 2.90 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.0999520799 2 ^1A1 -124.0960171359 3 ^1A1 -123.9504173492 1 ^3A1 -124.1050762034 2 ^3A1 -124.1001275377 3 ^3A1 -124.0743246082 1 ^1B1 -124.1160784875 2 ^1B1 -124.0093418249 3 ^1B1 -123.9672471776 1 ^3B1 -124.1897484169 2 ^3B1 -124.0364232288 3 ^3B1 -124.0201724638 1 ^1B2 -124.1160784875 2 ^1B2 -124.0093418249 3 ^1B2 -123.9672471776 1 ^3B2 -124.1897484169 2 ^3B2 -124.0364232288 3 ^3B2 -124.0201724638 1 ^1A2 -124.0999520434 2 ^1A2 -124.0970188858 3 ^1A2 -123.9374848817 1 ^3A2 -124.1001257844 2 ^3A2 -124.0987554009 3 ^3A2 -123.9941382607 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1752.177 235.217 Date and time (Linux) : Wed Oct 9 15:38:43 2019 Host name : nazare077.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 29 minutes 12 seconds Total wall time used in DALTON: 3 minutes 55 seconds Date and time (Linux) : Wed Oct 9 15:38:43 2019 Host name : nazare077.cluster