************************************************************************ *************** 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 16:43:01 2019 Host name : nazare076.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 3.300 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.88999975 Isotope 1 3 : 0.00000000 0.00000000 -2.41000025 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- Li 7.016005 F 18.998403 Total mass: 26.014408 amu Natural abundance: 92.500 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 27 15 [9s4p1d|3s2p1d] F 1 9.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 12.0000 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 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.4100002545 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8899997455 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 F z 6 Symmetry B1 ( 2) 3 Li x 1 4 F x 4 Symmetry B2 ( 3) 5 Li y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- Li F ------ ------ Li : 0.000000 F : 1.746285 0.000000 Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.746285 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 15.625114 0.000000 1.000000 0.000000 IC 15.625114 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 32344.02 MHz ( 1.078880 cm-1) @ Nuclear repulsion energy : 8.181818181818 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 6 6 2 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li pz 6 5 Li pz 9 6 Li dxx 10 7 Li dyy 13 8 Li dzz 15 9 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 Li px 4 18 Li px 7 19 Li dxz 12 20 F px 19 21 F px 22 22 F dxz 27 Symmetry B2 ( 3) 23 Li py 5 24 Li py 8 25 Li dyz 14 26 F py 20 27 F py 23 28 F dyz 29 Symmetry A2 ( 4) 29 Li 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 0.77999695 1.98255436 6.61308951 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: 0.05 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 -26.383035 -2.487036 -1.599758 -0.727102 -0.183095 -0.109174 Huckel EWMO eigenvalues for symmetry : 2 -0.734714 -0.125286 Huckel EWMO eigenvalues for symmetry : 3 -0.734714 -0.125286 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:43:02 2019 Host name : nazare076.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 12 @ 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 6 | 4 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 12 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 -106.847555073 1.49D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.977322 @ MULPOP Li 0.78; F -0.78; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.915990149 8.07D-01 -6.84D-02 4 1 1 0 Virial theorem: -V/T = 2.015012 @ MULPOP Li 0.56; F -0.56; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -106.937524329 9.74D-02 -2.15D-02 4 1 1 0 Virial theorem: -V/T = 2.003115 @ MULPOP Li 0.62; F -0.62; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -106.938158209 1.39D-02 -6.34D-04 4 1 1 0 Virial theorem: -V/T = 2.001567 @ MULPOP Li 0.63; F -0.63; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -106.938198406 2.83D-03 -4.02D-05 4 1 1 0 Virial theorem: -V/T = 2.001593 @ MULPOP Li 0.63; F -0.63; ----------------------------------------------------------------------------- @ 6 -106.938199896 3.67D-04 -1.49D-06 4 1 1 0 Virial theorem: -V/T = 2.001616 @ MULPOP Li 0.63; F -0.63; ----------------------------------------------------------------------------- @ 7 -106.938199919 7.55D-05 -2.25D-08 4 1 1 0 Virial theorem: -V/T = 2.001618 @ MULPOP Li 0.63; F -0.63; ----------------------------------------------------------------------------- @ 8 -106.938199920 1.62D-05 -1.13D-09 4 1 1 0 Virial theorem: -V/T = 2.001617 @ MULPOP Li 0.63; F -0.63; ----------------------------------------------------------------------------- @ 9 -106.938199920 2.27D-06 -6.76D-11 4 1 1 0 Virial theorem: -V/T = 2.001617 @ MULPOP Li 0.63; F -0.63; ----------------------------------------------------------------------------- @ 10 -106.938199920 4.35D-07 -1.39D-12 4 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -106.938199920132 4.35D-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 : 12 Orbital occupations : 4 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.09689565 -2.46611401 -1.34739691 -0.46175523 -0.00750984 0.08837395 0.14796882 0.28112029 0.35928775 0.53257023 0.74878143 1.69298062 2.44500568 4.18275962 4.19467191 8.36997310 2 B1 -0.44210073 0.04720953 0.18076338 0.42684672 1.76899794 4.18606335 3 B2 -0.44210073 0.04720953 0.18076338 0.42684672 1.76899794 4.18606335 4 A2 0.35928775 4.18275962 E(LUMO) : -0.00750984 au (symmetry 1) - E(HOMO) : -0.44210073 au (symmetry 3) ------------------------------------------ gap : 0.43459089 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.032 0.009 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.938199920132 @ Nuclear repulsion: 8.181818181818 @ Electronic energy: -115.120018101950 @ Final gradient norm: 0.000000434581 Date and time (Linux) : Wed Oct 9 16:43:02 2019 Host name : nazare076.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.0003 1.0013 -0.0284 0.0208 0.1476 -0.0531 -0.4607 2 Li :s 0.0008 0.0059 0.0415 -0.1906 0.0528 0.0914 -1.3881 3 Li :s -0.0001 -0.0032 0.0029 0.0621 -0.8634 0.3367 1.6038 4 Li :pz 0.0008 -0.0079 0.0394 -0.1058 0.2162 -0.4209 0.6334 5 Li :pz -0.0002 0.0034 -0.0030 0.0699 0.3908 1.0833 -0.2560 6 Li :dxx -0.0002 -0.0012 -0.0067 0.0099 0.0005 0.0578 -0.0141 7 Li :dyy -0.0002 -0.0012 -0.0067 0.0099 0.0005 0.0578 -0.0141 8 Li :dzz 0.0002 -0.0027 0.0049 0.0230 -0.0246 -0.0735 -0.1727 9 F :s 1.0005 -0.0007 -0.0093 0.0035 0.0004 -0.0048 -0.0032 10 F :s 0.0033 0.0097 0.9448 0.0771 0.0235 -0.1063 -0.0529 11 F :s -0.0018 0.0039 0.0313 0.0086 0.0084 0.0066 0.0293 12 F :pz -0.0005 -0.0079 -0.0237 0.9009 -0.0431 -0.0003 -0.0185 13 F :pz 0.0006 0.0017 -0.0059 0.0754 -0.0083 -0.0827 -0.0336 Orbital 8 9 10 11 12 13 14 1 Li :s -0.2649 0.0000 -0.1925 -0.9398 0.3288 0.3878 -0.0000 2 Li :s -0.8131 0.0000 -0.5164 -3.9894 0.8419 1.1049 -0.0000 3 Li :s 0.8134 0.0000 0.3655 -0.3011 -0.2046 -0.1816 -0.0000 4 Li :pz -0.7858 -0.0000 -1.2169 -0.1557 0.1976 0.9923 0.0000 5 Li :pz 0.5146 -0.0000 0.3535 0.0983 -0.1922 -0.2373 -0.0000 6 Li :dxx -0.2485 -0.4999 0.2141 1.1047 -0.1179 -0.2503 -0.0162 7 Li :dyy -0.2485 0.4999 0.2141 1.1047 -0.1179 -0.2503 0.0162 8 Li :dzz 0.2658 -0.0000 -0.7893 1.0590 -0.1947 0.2635 0.0000 9 F :s 0.0054 -0.0000 -0.0628 0.0065 -0.0934 0.7220 -0.0000 10 F :s 0.1106 0.0000 0.1563 0.0857 -0.4294 2.9417 -0.0000 11 F :s -0.0284 0.0000 1.1482 -0.0513 0.5264 -4.5547 0.0000 12 F :pz -0.2261 -0.0000 -0.0761 -0.1263 -1.3608 -0.3152 0.0000 13 F :pz -0.0823 0.0000 -0.2879 -0.1558 1.7522 0.6896 -0.0000 14 F :dxx 0.0002 -0.0026 -0.0253 0.0038 -0.0277 0.1440 0.5002 15 F :dyy 0.0002 0.0026 -0.0253 0.0038 -0.0277 0.1440 -0.5002 16 F :dzz 0.0015 -0.0000 -0.0207 -0.0052 -0.0197 0.1566 0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :px -0.1150 -0.0144 -1.2446 -0.3865 -0.2645 0.0597 2 Li :px -0.0017 -0.9852 0.8161 0.1101 0.0378 -0.0262 3 Li :dxz -0.0681 0.1025 0.2408 -1.0640 -0.3501 0.0699 4 F :px -0.9088 0.1034 0.1158 0.2631 -1.3867 0.0434 5 F :px -0.0538 0.0152 0.0145 0.2477 1.8601 -0.0811 6 F :dxz 0.0065 0.0001 0.0038 0.0051 0.0154 1.0016 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :py -0.1150 -0.0144 -1.2446 -0.3865 -0.2645 0.0597 2 Li :py -0.0017 -0.9852 0.8161 0.1101 0.0378 -0.0262 3 Li :dyz -0.0681 0.1025 0.2408 -1.0640 -0.3501 0.0699 4 F :py -0.9088 0.1034 0.1158 0.2631 -1.3867 0.0434 5 F :py -0.0538 0.0152 0.0145 0.2477 1.8601 -0.0811 6 F :dyz 0.0065 0.0001 0.0038 0.0051 0.0154 1.0016 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 Li :dxy -0.9998 -0.0324 2 F :dxy -0.0051 1.0004 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 16:43:02 2019 Host name : nazare076.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 : 58 Number of t2 amplitudes : 3072 Total number of amplitudes in ccsd : 3130 Iter. 1: Coupled cluster MP2 energy : -107.1541907729032346 Iter. 1: Coupled cluster CC2 energy : -107.1538941131026803 Iter. 2: Coupled cluster CC2 energy : -107.1574565577448368 Iter. 3: Coupled cluster CC2 energy : -107.1591366076266780 Iter. 4: Coupled cluster CC2 energy : -107.1593471892546461 Iter. 5: Coupled cluster CC2 energy : -107.1593503539336041 Iter. 6: Coupled cluster CC2 energy : -107.1593695305693643 Iter. 7: Coupled cluster CC2 energy : -107.1593799854782105 Iter. 8: Coupled cluster CC2 energy : -107.1593801088947799 Iter. 9: Coupled cluster CC2 energy : -107.1593794728379976 Iter. 10: Coupled cluster CC2 energy : -107.1593790861874993 Iter. 11: Coupled cluster CC2 energy : -107.1593784561851237 Iter. 12: Coupled cluster CC2 energy : -107.1593782549773977 Iter. 13: Coupled cluster CC2 energy : -107.1593782878109096 Iter. 14: Coupled cluster CC2 energy : -107.1593783158651974 Iter. 15: Coupled cluster CC2 energy : -107.1593783472398229 Iter. 16: Coupled cluster CC2 energy : -107.1593783689225745 Iter. 17: Coupled cluster CC2 energy : -107.1593783704662854 CC2 energy converged to within 0.10D-07 is -107.159378370466 Final 2-norm of the CC vector function: 6.45596757D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9381999201 Total MP2 energy: -107.1541907729 Total CC2 energy: -107.1593783705 +--------------------------------------------+ ! 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: 3130 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1750287723 4.7627751721 2 0.2267582908 6.1704069733 3 0.2316694286 6.3040458325 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.984349598121696 @@ 1 2 -106.932620079683034 @@ 1 3 -106.927708941824079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2907 % Double Excitation Contribution : 8.7093 % ||T1||/||T2|| : 3.2376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.900238 | | 1 1 | 2 4 | 38 | | -0.277286 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.116700 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.073927 | | 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.085643 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.070928 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | -0.090941 | | 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.061586 | | 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.085643 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.070928 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | -0.090941 | | 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.061586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.191092 Printed all double excitations greater than 0.059023 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2317 % Double Excitation Contribution : 7.7683 % ||T1||/||T2|| : 3.4457 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 | 49 | | 0.641039 | | 2 2 | 2 1 | 50 | | 0.212921 | | 3 3 | 1 1 | 54 | | -0.641039 | | 3 3 | 2 1 | 55 | | -0.212921 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | -0.067146 | | 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | 0.067146 | | 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | -0.069130 | | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.073192 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.074073 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.062027 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.062027 | | 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | 0.069130 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.073192 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.074073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.192075 Printed all double excitations greater than 0.055743 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3552 % Double Excitation Contribution : 9.6448 % ||T1||/||T2|| : 3.0608 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 | 49 | | 0.648071 | | 3 3 | 1 1 | 54 | | 0.648071 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | -0.066101 | | 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | -0.066101 | | 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | -0.070858 | | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.070988 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.073152 | | 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.121443 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.062382 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.062382 | | 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | -0.070858 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.070988 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.073152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.190111 Printed all double excitations greater than 0.062112 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6202 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1736950676 4.7264832209 2 0.2225520220 6.0559485777 3 0.2260264872 6.1504935859 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.985683302827823 @@ 1 2 -106.936826348453621 @@ 1 3 -106.933351883226180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6124 % Double Excitation Contribution (+/-): 1.2557 % / 2.1320 % ||T1||/||T2|| : 5.3403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.918057 | | 1 1 | 2 4 | 38 | | -0.296977 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.055821 | | 1 1 1 1 | 8 1 4 4 | 44 37 | (-) 983 | -0.038085 | | 2 1 2 1 | 1 1 1 4 | 49 37 | (+) 1213 | -0.038995 | | 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.043057 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | -0.043223 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | -0.046273 | | 3 1 3 1 | 1 1 1 4 | 54 37 | (+) 1468 | -0.038995 | | 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.043057 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | -0.043223 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | -0.046273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.196583 Printed all double excitations greater than 0.036811 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2793 % Double Excitation Contribution (+/-): 1.2459 % / 1.4748 % ||T1||/||T2|| : 5.9796 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 | 49 | | 0.647470 | | 2 2 | 2 1 | 50 | | 0.235054 | | 3 3 | 1 1 | 54 | | 0.647470 | | 3 3 | 2 1 | 55 | | 0.235054 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.035224 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.054181 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.035224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.197261 Printed all double excitations greater than 0.032989 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.1505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1136 % Double Excitation Contribution (+/-): 0.8204 % / 2.0660 % ||T1||/||T2|| : 5.8005 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 | 49 | | -0.654554 | | 2 2 | 2 1 | 50 | | -0.223841 | | 3 3 | 1 1 | 54 | | 0.654554 | | 3 3 | 2 1 | 55 | | 0.223841 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 4 | 49 40 | (-) 1216 | -0.034189 | | 3 1 3 1 | 1 4 1 4 | 54 40 | (-) 1471 | 0.034189 | | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.036247 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | 0.060259 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.036247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.197092 Printed all double excitations greater than 0.033979 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 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. 22 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1609890782 4.3807356600 2 0.2416319618 6.5751401496 3 0.2527106404 6.8766063296 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.998389292285097 @@ 2 2 -106.917746408678241 @@ 2 3 -106.906667730075398 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9733 % Double Excitation Contribution : 9.0267 % ||T1||/||T2|| : 3.1746 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 | 21 | | 0.896962 | | 1 2 | 2 1 | 22 | | -0.281536 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.098665 | | 2 1 1 1 | 4 12 3 3 | 14 36 | 1204 | -0.065571 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.101201 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.085493 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | -0.103501 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.067724 | | 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.085374 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.071823 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | -0.090416 | | 1 1 2 1 | 7 12 1 3 | 27 36 | 1217 | 0.060938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.190760 Printed all double excitations greater than 0.060089 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6194 % Double Excitation Contribution : 8.3806 % ||T1||/||T2|| : 3.3064 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 | | 0.899959 | | 2 1 | 2 4 | 17 | | 0.311232 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.091403 | | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.067772 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.090128 | | 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.060940 | | 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.083308 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.064653 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.088324 | | 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.060933 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.110342 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.073214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.191436 Printed all double excitations greater than 0.057899 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0076 % Double Excitation Contribution : 7.9924 % ||T1||/||T2|| : 3.3929 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 | 21 | | 0.245514 | | 1 2 | 2 1 | 22 | | 0.872174 | | 1 2 | 3 1 | 23 | | 0.273203 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 1 4 | 4 38 | 1262 | -0.064045 | | 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.090343 | | 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.067408 | | 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | -0.098028 | | 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.066723 | | 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.075842 | | 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.057511 | | 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | -0.081926 | | 2 1 1 1 | 2 2 4 4 | 17 38 | 1275 | 0.060074 | | 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | -0.085089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.191841 Printed all double excitations greater than 0.056542 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 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. 22 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1607407431 4.3739781196 2 0.2407115873 6.5500954849 3 0.2489230433 6.7735405707 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.998637627333153 @@ 2 2 -106.918666783198873 @@ 2 3 -106.910455327138237 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7092 % Double Excitation Contribution (+/-): 1.0461 % / 2.2447 % ||T1||/||T2|| : 5.4210 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 | 21 | | 0.919307 | | 1 2 | 2 1 | 22 | | -0.303817 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.050241 | | 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.047477 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.039716 | | 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | 0.045891 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | 0.052875 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (+) 1214 | -0.038563 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.043671 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.036754 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | -0.042898 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | 0.046304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196682 Printed all double excitations greater than 0.036281 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9346 % Double Excitation Contribution (+/-): 0.9945 % / 2.0708 % ||T1||/||T2|| : 5.6234 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 | | 0.917708 | | 2 1 | 2 4 | 17 | | 0.329114 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.040359 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | -0.042073 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.045365 | | 2 1 1 1 | 1 4 2 3 | 6 28 | (+) 924 | -0.038760 | | 2 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.042351 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.041747 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.044938 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.055080 | | 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | 0.037507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.196911 Printed all double excitations greater than 0.035016 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0704 % Double Excitation Contribution (+/-): 0.9416 % / 1.9879 % ||T1||/||T2|| : 5.7563 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 | 21 | | 0.264640 | | 1 2 | 2 1 | 22 | | 0.879023 | | 1 2 | 3 1 | 23 | | 0.291577 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 2 4 | 9 38 | (-) 1267 | 0.041848 | | 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | 0.045492 | | 2 1 1 1 | 4 2 3 4 | 14 38 | (-) 1272 | 0.037876 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | -0.036044 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | 0.041027 | | 2 1 1 1 | 2 5 3 4 | 12 41 | (+) 1372 | 0.038752 | | 4 1 3 1 | 2 1 1 4 | 34 37 | (-) 1258 | 0.042779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.197049 Printed all double excitations greater than 0.034232 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 24 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1609890782 4.3807356600 2 0.2416319618 6.5751401496 3 0.2527106404 6.8766063296 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.998389292285097 @@ 3 2 -106.917746408678241 @@ 3 3 -106.906667730075398 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9733 % Double Excitation Contribution : 9.0267 % ||T1||/||T2|| : 3.1746 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 | 23 | | 0.896962 | | 1 3 | 2 1 | 24 | | -0.281536 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | -0.090416 | | 3 1 1 1 | 2 4 1 4 | 2 40 | 1328 | 0.060938 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.101201 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.085493 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | -0.103501 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.067724 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.098665 | | 1 1 3 1 | 6 3 1 4 | 28 39 | 1320 | -0.065571 | | 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.085374 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.071823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.190760 Printed all double excitations greater than 0.060089 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6194 % Double Excitation Contribution : 8.3806 % ||T1||/||T2|| : 3.3064 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 | | 0.899959 | | 3 1 | 2 4 | 17 | | 0.311232 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.083308 | | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.064653 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.088324 | | 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.060933 | | 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.091403 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.067772 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.090128 | | 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.060940 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.110342 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.073214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.191436 Printed all double excitations greater than 0.057899 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0076 % Double Excitation Contribution : 7.9924 % ||T1||/||T2|| : 3.3929 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 | 23 | | 0.245514 | | 1 3 | 2 1 | 24 | | 0.872174 | | 1 3 | 3 1 | 25 | | 0.273203 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | -0.085089 | | 3 1 1 1 | 3 5 4 4 | 18 41 | 1378 | -0.064045 | | 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.075842 | | 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.057511 | | 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | -0.081926 | | 1 1 3 1 | 4 5 1 4 | 26 41 | 1386 | 0.060074 | | 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.090343 | | 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.067408 | | 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | -0.098028 | | 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.066723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.191841 Printed all double excitations greater than 0.056542 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 24 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1607407431 4.3739781196 2 0.2407115873 6.5500954849 3 0.2489230433 6.7735405707 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.998637627333153 @@ 3 2 -106.918666783198873 @@ 3 3 -106.910455327138237 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7092 % Double Excitation Contribution (+/-): 1.0461 % / 2.2447 % ||T1||/||T2|| : 5.4210 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 | 23 | | 0.919307 | | 1 3 | 2 1 | 24 | | -0.303817 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | 0.046304 | | 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.047477 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.039716 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | 0.052875 | | 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.050241 | | 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.043671 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.036754 | | 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | 0.045891 | | 3 1 2 2 | 5 6 1 1 | 13 26 | (+) 2435 | 0.038563 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | 0.042898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196682 Printed all double excitations greater than 0.036281 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9346 % Double Excitation Contribution (+/-): 0.9945 % / 2.0708 % ||T1||/||T2|| : 5.6234 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 | | 0.917708 | | 3 1 | 2 4 | 17 | | 0.329114 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.042351 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.044938 | | 3 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.040359 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.042073 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.045365 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.055080 | | 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | 0.037507 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | 0.041747 | | 2 2 3 1 | 5 1 1 4 | 18 16 | (+) 2260 | 0.038760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.196911 Printed all double excitations greater than 0.035016 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0704 % Double Excitation Contribution (+/-): 0.9416 % / 1.9879 % ||T1||/||T2|| : 5.7563 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 | 23 | | 0.264640 | | 1 3 | 2 1 | 24 | | 0.879023 | | 1 3 | 3 1 | 25 | | 0.291577 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 4 | 14 41 | (-) 1374 | 0.042779 | | 1 1 3 1 | 1 5 1 4 | 23 41 | (-) 1383 | 0.037876 | | 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | 0.041027 | | 1 1 3 1 | 6 5 1 4 | 28 41 | (-) 1388 | 0.041848 | | 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | 0.045492 | | 1 1 3 1 | 4 8 1 4 | 26 44 | (+) 1488 | 0.038752 | | 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | 0.036044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.197049 Printed all double excitations greater than 0.034232 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2218 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2267590616 6.1704279494 2 0.2284315458 6.2159385578 3 0.3243109711 8.8249504383 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.932619308825892 @@ 4 2 -106.930946824689315 @@ 4 3 -106.835067399357428 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2572 % Double Excitation Contribution : 8.7428 % ||T1||/||T2|| : 3.2308 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 | 14 | | 0.637653 | | 2 3 | 2 1 | 15 | | 0.211798 | | 3 2 | 1 1 | 9 | | 0.637634 | | 3 2 | 2 1 | 10 | | 0.211791 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | -0.066797 | | 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.072202 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.071864 | | 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | -0.065303 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.063528 | | 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | -0.066795 | | 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | -0.065301 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.063526 | | 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.072204 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.071867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.191057 Printed all double excitations greater than 0.059136 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6879 % Double Excitation Contribution : 8.3121 % ||T1||/||T2|| : 3.3213 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 | 14 | | -0.639887 | | 2 3 | 2 1 | 15 | | -0.210194 | | 3 2 | 1 1 | 9 | | 0.639927 | | 3 2 | 2 1 | 10 | | 0.210207 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | 0.067112 | | 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.064168 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.071606 | | 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | 0.064164 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.063763 | | 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | -0.067116 | | 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | -0.064168 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.063767 | | 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | 0.064164 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.071602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.191508 Printed all double excitations greater than 0.057661 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2768 % Double Excitation Contribution : 8.7232 % ||T1||/||T2|| : 3.2348 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 | 14 | | -0.210784 | | 2 3 | 2 1 | 15 | | 0.637611 | | 3 2 | 1 1 | 9 | | -0.210758 | | 3 2 | 2 1 | 10 | | 0.637532 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 3 | 4 32 | 1718 | -0.067612 | | 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | -0.063962 | | 4 1 1 1 | 2 12 3 4 | 6 48 | 2008 | -0.067619 | | 3 1 2 1 | 5 8 1 3 | 13 32 | 1727 | -0.062520 | | 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | -0.059690 | | 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | -0.071547 | | 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | -0.063969 | | 4 2 1 2 | 2 1 1 1 | 2 49 | 2022 | -0.062527 | | 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | -0.059695 | | 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | -0.071555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.191078 Printed all double excitations greater than 0.059070 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4418 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2260266857 6.1504989854 2 0.2279044503 6.2015955608 3 0.3240188025 8.8170001260 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.933351684798666 @@ 4 2 -106.931473920147553 @@ 4 3 -106.835359567967515 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1136 % Double Excitation Contribution (+/-): 0.8204 % / 2.0659 % ||T1||/||T2|| : 5.8005 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 | 14 | | 0.654546 | | 2 3 | 2 1 | 15 | | 0.223833 | | 3 2 | 1 1 | 9 | | 0.654565 | | 3 2 | 2 1 | 10 | | 0.223840 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | (-) 1950 | 0.034192 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.036448 | | 2 1 3 1 | 5 4 1 3 | 18 28 | (-) 1660 | 0.034193 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.036447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.197093 Printed all double excitations greater than 0.033979 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9449 % Double Excitation Contribution (+/-): 0.8448 % / 2.2103 % ||T1||/||T2|| : 5.6332 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 | 14 | | 0.657635 | | 2 3 | 2 1 | 15 | | 0.216948 | | 3 2 | 1 1 | 9 | | -0.657592 | | 3 2 | 2 1 | 10 | | -0.216935 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 1 5 1 3 | 9 29 | (-) 1669 | -0.036507 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.037054 | | 2 1 3 1 | 3 9 1 4 | 16 45 | (-) 1964 | 0.036510 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.037057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.196921 Printed all double excitations greater than 0.034958 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7703 % Double Excitation Contribution (+/-): 1.0161 % / 2.2136 % ||T1||/||T2|| : 5.4738 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 | 14 | | -0.222820 | | 2 3 | 2 1 | 15 | | 0.653126 | | 3 2 | 1 1 | 9 | | -0.222889 | | 3 2 | 2 1 | 10 | | 0.653336 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | 0.036054 | | 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | 0.036042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.196744 Printed all double excitations greater than 0.035943 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 58 Number of t2 amplitudes : 3072 Total number of amplitudes in ccsd : 3130 Iter. 1: Coupled cluster RSTAR energy : -107.1593783704662854 Iter. 1: Coupled cluster CCSD energy : -107.1498747989327001 Iter. 2: Coupled cluster CCSD energy : -107.1523143057528387 Iter. 3: Coupled cluster CCSD energy : -107.1539539387805604 Iter. 4: Coupled cluster CCSD energy : -107.1537713220157144 Iter. 5: Coupled cluster CCSD energy : -107.1536655268800899 Iter. 6: Coupled cluster CCSD energy : -107.1536178993718522 Iter. 7: Coupled cluster CCSD energy : -107.1535976965814854 Iter. 8: Coupled cluster CCSD energy : -107.1535932495446275 Iter. 9: Coupled cluster CCSD energy : -107.1535947275453111 Iter. 10: Coupled cluster CCSD energy : -107.1535951559804545 Iter. 11: Coupled cluster CCSD energy : -107.1535955817297463 Iter. 12: Coupled cluster CCSD energy : -107.1535955825939794 CCSD energy converged to within 0.10D-07 is -107.153595582594 Final 2-norm of the CC vector function: 4.07633787D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9381999201 Total RSTAR energy: -107.1593783705 Total CCSD energy: -107.1535955826 +--------------------------------------------+ ! 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: 3130 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 0.2161592473 5.8819923301 2 0.2585983969 7.0368203350 3 0.2776771348 7.5559792025 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.937436335248577 @@ 1 2 -106.894997185660372 @@ 1 3 -106.875918447751602 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3052 % Double Excitation Contribution : 4.6948 % ||T1||/||T2|| : 4.5056 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.899208 | | 1 1 | 2 4 | 38 | | -0.331844 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.079812 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.069983 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | -0.063565 | | 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.051406 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | -0.063565 | | 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.051406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.195249 Printed all double excitations greater than 0.043335 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2966 % Double Excitation Contribution : 4.7034 % ||T1||/||T2|| : 4.5012 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 | 49 | | 0.635158 | | 2 2 | 2 1 | 50 | | 0.251722 | | 3 3 | 1 1 | 54 | | -0.635158 | | 3 3 | 2 1 | 55 | | -0.251722 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.050595 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.062972 | | 2 2 2 2 | 4 1 1 1 | 52 49 | 1375 | 0.047350 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.050595 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.062972 | | 3 3 3 3 | 4 1 1 1 | 57 54 | 1650 | -0.047350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.195240 Printed all double excitations greater than 0.043375 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0517 % Double Excitation Contribution : 4.9483 % ||T1||/||T2|| : 4.3828 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 | 49 | | 0.661397 | | 3 3 | 1 1 | 54 | | 0.661397 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.046090 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.059724 | | 2 2 2 2 | 4 1 1 1 | 52 49 | 1375 | 0.048554 | | 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.062334 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.045613 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.045613 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.046090 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.059724 | | 3 3 3 3 | 4 1 1 1 | 57 54 | 1650 | 0.048554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9482 Printed all single excitations greater than 0.194989 Printed all double excitations greater than 0.044490 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6202 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 0.2119333036 5.7669985513 2 0.2504172294 6.8141994409 3 0.2556440121 6.9564274344 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.941662278987778 @@ 1 2 -106.903178353233216 @@ 1 3 -106.897951570489440 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3925 % Double Excitation Contribution (+/-): 0.4897 % / 1.1178 % ||T1||/||T2|| : 7.8235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.896673 | | 1 1 | 2 4 | 38 | | -0.350283 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.035697 | | 1 1 1 1 | 8 1 4 4 | 44 37 | (-) 983 | -0.034829 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | -0.027025 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | -0.031880 | | 2 1 2 1 | 4 1 1 4 | 52 37 | (-) 1363 | 0.025724 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | -0.027025 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | -0.031880 | | 3 1 3 1 | 4 1 1 4 | 57 37 | (-) 1633 | 0.025724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.198386 Printed all double excitations greater than 0.025358 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5775 % Double Excitation Contribution (+/-): 0.5484 % / 0.8741 % ||T1||/||T2|| : 8.3246 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 | 49 | | 0.626492 | | 2 2 | 2 1 | 50 | | 0.274401 | | 3 3 | 1 1 | 54 | | 0.626492 | | 3 3 | 2 1 | 55 | | 0.274401 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.024581 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.026416 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.024581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.198572 Printed all double excitations greater than 0.023854 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4913 % Double Excitation Contribution (+/-): 0.3445 % / 1.1642 % ||T1||/||T2|| : 8.0798 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 | 49 | | -0.639554 | | 2 2 | 2 1 | 50 | | -0.264843 | | 3 3 | 1 1 | 54 | | 0.639554 | | 3 3 | 2 1 | 55 | | 0.264843 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.025675 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | 0.031006 | | 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | 0.025091 | | 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | 0.025091 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.025675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.198486 Printed all double excitations greater than 0.024566 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 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 0.1988156586 5.4100492742 2 0.2760033537 7.5104333002 3 0.2849531335 7.7539691982 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.954779923953140 @@ 2 2 -106.877592228914423 @@ 2 3 -106.868642449069668 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0449 % Double Excitation Contribution : 4.9551 % ||T1||/||T2|| : 4.3796 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 | 21 | | 0.898960 | | 1 2 | 2 1 | 22 | | -0.330530 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.063247 | | 2 1 1 1 | 4 12 3 3 | 14 36 | 1204 | -0.053897 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.053914 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.052869 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | -0.081512 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.067022 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | -0.064222 | | 1 1 2 1 | 7 12 1 3 | 27 36 | 1217 | 0.051415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.194982 Printed all double excitations greater than 0.044520 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2600 % Double Excitation Contribution : 4.7400 % ||T1||/||T2|| : 4.4830 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 | | 0.892244 | | 2 1 | 2 4 | 17 | | 0.370886 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.048595 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.064863 | | 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.051249 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.062324 | | 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.050557 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.074841 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.068493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.195202 Printed all double excitations greater than 0.043543 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3344 % Double Excitation Contribution : 4.6656 % ||T1||/||T2|| : 4.5203 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 | 21 | | 0.295666 | | 1 2 | 2 1 | 22 | | 0.854035 | | 1 2 | 3 1 | 23 | | 0.325106 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 1 4 | 4 38 | 1262 | -0.051949 | | 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.050446 | | 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.045238 | | 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | -0.076998 | | 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.065558 | | 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | -0.057661 | | 2 1 1 1 | 2 2 4 4 | 17 38 | 1275 | 0.050224 | | 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | -0.053574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.195279 Printed all double excitations greater than 0.043200 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 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 0.1965283177 5.3478075617 2 0.2734476002 7.4408877091 3 0.2798784002 7.6158786789 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.957067264870560 @@ 2 2 -106.880147982440292 @@ 2 3 -106.873717182431022 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3711 % Double Excitation Contribution (+/-): 0.4163 % / 1.2126 % ||T1||/||T2|| : 7.7712 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 | 21 | | 0.901201 | | 1 2 | 2 1 | 22 | | -0.361333 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.031344 | | 2 1 1 1 | 4 12 3 3 | 14 36 | (-) 1204 | 0.027040 | | 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | 0.025665 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | 0.040172 | | 1 1 2 1 | 2 12 1 3 | 22 36 | (-) 1212 | -0.033503 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | -0.026960 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | 0.032413 | | 1 1 2 1 | 7 12 1 3 | 27 36 | (-) 1217 | -0.025856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.198364 Printed all double excitations greater than 0.025526 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4595 % Double Excitation Contribution (+/-): 0.4016 % / 1.1389 % ||T1||/||T2|| : 7.9945 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 | | 0.888714 | | 2 1 | 2 4 | 17 | | 0.390461 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.031369 | | 2 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.025286 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.026217 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.031240 | | 2 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.025246 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.036502 | | 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | 0.034289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.198453 Printed all double excitations greater than 0.024824 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4745 % Double Excitation Contribution (+/-): 0.3846 % / 1.1409 % ||T1||/||T2|| : 8.0345 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 | 21 | | 0.326583 | | 1 2 | 2 1 | 22 | | 0.838170 | | 1 2 | 3 1 | 23 | | 0.338884 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 1 4 | 4 38 | (-) 1262 | 0.025615 | | 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | 0.035041 | | 2 1 1 1 | 2 2 3 4 | 12 38 | (-) 1270 | -0.031598 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | 0.028668 | | 2 1 1 1 | 2 2 4 4 | 17 38 | (-) 1275 | -0.024805 | | 4 1 3 1 | 2 1 1 4 | 34 37 | (-) 1258 | 0.026692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.198469 Printed all double excitations greater than 0.024702 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 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 0.1988156586 5.4100492742 2 0.2760033537 7.5104333002 3 0.2849531335 7.7539691982 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.954779923953140 @@ 3 2 -106.877592228914423 @@ 3 3 -106.868642449069682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0449 % Double Excitation Contribution : 4.9551 % ||T1||/||T2|| : 4.3796 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 | 23 | | 0.898960 | | 1 3 | 2 1 | 24 | | -0.330530 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | -0.064222 | | 3 1 1 1 | 2 4 1 4 | 2 40 | 1328 | 0.051415 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.053914 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.052869 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | -0.081512 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.067022 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.063247 | | 1 1 3 1 | 6 3 1 4 | 28 39 | 1320 | -0.053897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.194982 Printed all double excitations greater than 0.044520 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2600 % Double Excitation Contribution : 4.7400 % ||T1||/||T2|| : 4.4830 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 | | 0.892244 | | 3 1 | 2 4 | 17 | | 0.370886 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.062324 | | 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.050557 | | 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.048595 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.064863 | | 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.051249 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.074841 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.068493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.195202 Printed all double excitations greater than 0.043543 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3344 % Double Excitation Contribution : 4.6656 % ||T1||/||T2|| : 4.5203 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 | 23 | | 0.295666 | | 1 3 | 2 1 | 24 | | 0.854035 | | 1 3 | 3 1 | 25 | | 0.325106 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | -0.053574 | | 3 1 1 1 | 3 5 4 4 | 18 41 | 1378 | -0.051949 | | 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | -0.057661 | | 1 1 3 1 | 4 5 1 4 | 26 41 | 1386 | 0.050224 | | 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.050446 | | 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.045238 | | 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | -0.076998 | | 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.065558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.195279 Printed all double excitations greater than 0.043200 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 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 0.1965283177 5.3478075617 2 0.2734476002 7.4408877091 3 0.2798784002 7.6158786789 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.957067264870560 @@ 3 2 -106.880147982440292 @@ 3 3 -106.873717182431022 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3711 % Double Excitation Contribution (+/-): 0.4163 % / 1.2126 % ||T1||/||T2|| : 7.7712 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 | 23 | | 0.901201 | | 1 3 | 2 1 | 24 | | -0.361333 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | 0.032413 | | 3 1 1 1 | 2 4 1 4 | 2 40 | (-) 1328 | -0.025856 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | 0.040172 | | 3 1 1 1 | 2 4 2 4 | 7 40 | (-) 1333 | -0.033503 | | 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.031344 | | 1 1 3 1 | 6 3 1 4 | 28 39 | (-) 1320 | 0.027040 | | 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | 0.025665 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | 0.026960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.198364 Printed all double excitations greater than 0.025526 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4595 % Double Excitation Contribution (+/-): 0.4016 % / 1.1389 % ||T1||/||T2|| : 7.9945 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 | | 0.888714 | | 3 1 | 2 4 | 17 | | 0.390461 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.031240 | | 3 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.025246 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.031369 | | 3 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.025286 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.036502 | | 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | 0.034289 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | 0.026217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.198453 Printed all double excitations greater than 0.024824 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4745 % Double Excitation Contribution (+/-): 0.3846 % / 1.1409 % ||T1||/||T2|| : 8.0345 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 | 23 | | 0.326583 | | 1 3 | 2 1 | 24 | | 0.838170 | | 1 3 | 3 1 | 25 | | 0.338884 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 4 | 14 41 | (-) 1374 | 0.026692 | | 3 1 1 1 | 3 5 4 4 | 18 41 | (-) 1378 | 0.025615 | | 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | 0.028668 | | 1 1 3 1 | 4 5 1 4 | 26 41 | (-) 1386 | -0.024805 | | 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | 0.035041 | | 1 1 3 1 | 9 5 1 4 | 31 41 | (-) 1391 | -0.031598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.198469 Printed all double excitations greater than 0.024702 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2218 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 0.2585980812 7.0368117423 2 0.2598603570 7.0711600150 3 0.3603815247 9.8064801303 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.894997501436720 @@ 4 2 -106.893735225604331 @@ 4 3 -106.793214057910191 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9493 % Double Excitation Contribution : 5.0507 % ||T1||/||T2|| : 4.3358 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 | 14 | | 0.634003 | | 2 3 | 2 1 | 15 | | 0.251256 | | 3 2 | 1 1 | 9 | | 0.634003 | | 3 2 | 2 1 | 10 | | 0.251256 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 1 4 | 1 46 | 1967 | 0.046902 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.057038 | | 3 1 2 1 | 4 5 1 3 | 12 29 | 1672 | 0.046902 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.046417 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.046417 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.057038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.194884 Printed all double excitations greater than 0.044947 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2240 % Double Excitation Contribution : 4.7760 % ||T1||/||T2|| : 4.4652 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 | 14 | | -0.635302 | | 2 3 | 2 1 | 15 | | -0.250880 | | 3 2 | 1 1 | 9 | | 0.635303 | | 3 2 | 2 1 | 10 | | 0.250880 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 1 4 | 1 46 | 1967 | -0.046726 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.056181 | | 3 1 2 1 | 4 5 1 3 | 12 29 | 1672 | 0.046726 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.046189 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.046189 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.056181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.195166 Printed all double excitations greater than 0.043708 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0979 % Double Excitation Contribution : 4.9021 % ||T1||/||T2|| : 4.4045 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 | 14 | | -0.264686 | | 2 3 | 2 1 | 15 | | 0.630086 | | 3 2 | 1 1 | 9 | | -0.264674 | | 3 2 | 2 1 | 10 | | 0.630058 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | -0.046780 | | 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | -0.057056 | | 2 1 3 1 | 3 8 1 3 | 16 32 | 1730 | 0.046152 | | 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | -0.046782 | | 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | -0.057058 | | 4 2 1 2 | 1 1 3 1 | 5 49 | 2025 | 0.046154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.195036 Printed all double excitations greater than 0.044281 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4418 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 0.2556392195 6.9562970214 2 0.2593503138 7.0572810328 3 0.3593290221 9.7778400783 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.897956363079146 @@ 4 2 -106.894245268828797 @@ 4 3 -106.794266560487955 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4912 % Double Excitation Contribution (+/-): 0.3445 % / 1.1642 % ||T1||/||T2|| : 8.0796 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 | 14 | | 0.639550 | | 2 3 | 2 1 | 15 | | 0.264848 | | 3 2 | 1 1 | 9 | | 0.639550 | | 3 2 | 2 1 | 10 | | 0.264848 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.028151 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.028151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198486 Printed all double excitations greater than 0.024566 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4129 % Double Excitation Contribution (+/-): 0.3539 % / 1.2332 % ||T1||/||T2|| : 7.8745 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 | 14 | | 0.645300 | | 2 3 | 2 1 | 15 | | 0.255816 | | 3 2 | 1 1 | 9 | | -0.645299 | | 3 2 | 2 1 | 10 | | -0.255816 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.028890 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.028890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198407 Printed all double excitations greater than 0.025196 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3716 % Double Excitation Contribution (+/-): 0.4104 % / 1.2180 % ||T1||/||T2|| : 7.7724 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 | 14 | | -0.280940 | | 2 3 | 2 1 | 15 | | 0.634169 | | 3 2 | 1 1 | 9 | | -0.280944 | | 3 2 | 2 1 | 10 | | 0.634176 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | 0.028029 | | 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | 0.028029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198365 Printed all double excitations greater than 0.025522 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 58 Number of t2 amplitudes : 3072 Total number of amplitudes in ccsd : 3130 Iter. 1: Coupled cluster RSTAR energy : -107.1535955825939794 Iter. 1: Coupled cluster CC3 energy : -107.1580898721529564 Iter. 2: Coupled cluster CC3 energy : -107.1574867947265517 Iter. 3: Coupled cluster CC3 energy : -107.1576577559665395 Iter. 4: Coupled cluster CC3 energy : -107.1577300311108587 Iter. 5: Coupled cluster CC3 energy : -107.1577512376182710 Iter. 6: Coupled cluster CC3 energy : -107.1577500047218621 Iter. 7: Coupled cluster CC3 energy : -107.1577494784566369 Iter. 8: Coupled cluster CC3 energy : -107.1577494936232142 Iter. 9: Coupled cluster CC3 energy : -107.1577494268814803 Iter. 10: Coupled cluster CC3 energy : -107.1577495170611769 Iter. 11: Coupled cluster CC3 energy : -107.1577495289460984 Iter. 12: Coupled cluster CC3 energy : -107.1577495120248784 Iter. 13: Coupled cluster CC3 energy : -107.1577495110883262 CC3 energy converged to within 0.10D-07 is -107.157749511088 Final 2-norm of the CC vector function: 1.82396722D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9381999201 Total RSTAR energy: -107.1535955826 Total CC3 energy: -107.1577495111 +--------------------------------------------+ ! 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: 3130 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= 0.277677 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2111247468 5.7449966026 2 0.2578164213 7.0155416947 3 0.2708098478 7.3691108150 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.946624764244646 @@ 1 2 -106.899933089823421 @@ 1 3 -106.886939663336875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7343 % Double Excitation Contribution : 10.2657 % ||T1||/||T2|| : 2.9566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.876232 | | 1 1 | 2 4 | 38 | | -0.311673 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.125852 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.069105 | | 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.091868 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.081503 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | -0.102820 | | 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.091868 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.081503 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | -0.102820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.189456 Printed all double excitations greater than 0.064080 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4411 % Double Excitation Contribution : 8.5589 % ||T1||/||T2|| : 3.2686 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 | 49 | | 0.620351 | | 2 2 | 2 1 | 50 | | 0.251264 | | 3 3 | 1 1 | 54 | | -0.620351 | | 3 3 | 2 1 | 55 | | -0.251264 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | -0.069563 | | 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | 0.069563 | | 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | -0.063493 | | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.081548 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.085467 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.062433 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.062433 | | 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | 0.063493 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.081548 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.085467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.191250 Printed all double excitations greater than 0.058511 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7242 % Double Excitation Contribution : 11.2758 % ||T1||/||T2|| : 2.8051 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 | 49 | | 0.634542 | | 3 3 | 1 1 | 54 | | 0.634542 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | -0.069179 | | 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | -0.069179 | | 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | -0.068059 | | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.080905 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.084509 | | 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.128883 | | 3 2 3 2 | 2 1 1 1 | 55 49 | 1534 | -0.074675 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.072523 | | 3 2 3 2 | 1 2 1 1 | 54 50 | 1481 | -0.074675 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.072523 | | 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | -0.068059 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.080905 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.084509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9433 Printed all single excitations greater than 0.188387 Printed all double excitations greater than 0.067159 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= 0.270810 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211174 5.746327 2 0.257839 7.016153 3 0.270871 7.370764 Converged root to diff. -0.000061 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.886878899715228 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7784 % Double Excitation Contribution : 10.2216 % ||T1||/||T2|| : 2.9637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.876445 | | 1 1 | 2 4 | 38 | | -0.311740 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.125588 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.069132 | | 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.091491 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.081238 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | -0.102611 | | 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.091491 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.081238 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | -0.102611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.189503 Printed all double excitations greater than 0.063942 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4651 % Double Excitation Contribution : 8.5349 % ||T1||/||T2|| : 3.2736 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 | 49 | | 0.620418 | | 2 2 | 2 1 | 50 | | 0.251328 | | 3 3 | 1 1 | 54 | | -0.620418 | | 3 3 | 2 1 | 55 | | -0.251328 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | -0.069420 | | 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | 0.069420 | | 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | -0.063333 | | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.081379 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.085367 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.062319 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.062319 | | 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | 0.063333 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.081379 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.085367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.191275 Printed all double excitations greater than 0.058429 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7742 % Double Excitation Contribution : 11.2258 % ||T1||/||T2|| : 2.8121 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 | 49 | | 0.634721 | | 3 3 | 1 1 | 54 | | 0.634721 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | -0.068997 | | 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | -0.068997 | | 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | -0.067857 | | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.080693 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.084383 | | 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.128397 | | 3 2 3 2 | 2 1 1 1 | 55 49 | 1534 | -0.074426 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.072380 | | 3 2 3 2 | 1 2 1 1 | 54 50 | 1481 | -0.074426 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.072380 | | 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | -0.067857 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.080693 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.084383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9433 Printed all single excitations greater than 0.188440 Printed all double excitations greater than 0.067010 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= 0.257839 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211275 5.749078 2 0.257879 7.017250 Converged root to diff. -0.000040 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.899870320123910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8591 % Double Excitation Contribution : 10.1409 % ||T1||/||T2|| : 2.9768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.876828 | | 1 1 | 2 4 | 38 | | -0.311940 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.125108 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.069192 | | 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.090804 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.080737 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | -0.102217 | | 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.090804 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.080737 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | -0.102217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.189588 Printed all double excitations greater than 0.063690 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5092 % Double Excitation Contribution : 8.4908 % ||T1||/||T2|| : 3.2829 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 | 49 | | 0.620570 | | 2 2 | 2 1 | 50 | | 0.251385 | | 3 3 | 1 1 | 54 | | -0.620570 | | 3 3 | 2 1 | 55 | | -0.251385 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | -0.069151 | | 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | 0.069151 | | 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | -0.063042 | | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.081070 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.085180 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.062119 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.062119 | | 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | 0.063042 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.081070 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.085180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.191321 Printed all double excitations greater than 0.058278 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.211275 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211603 5.758000 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.211603 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211601 5.757968 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.946148089493917 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1326 % Double Excitation Contribution : 9.8674 % ||T1||/||T2|| : 3.0223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.877890 | | 1 1 | 2 4 | 38 | | -0.313160 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.123428 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.069346 | | 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.088428 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.079018 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | -0.100845 | | 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.088428 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.079018 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | -0.100845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.189876 Printed all double excitations greater than 0.062825 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6202 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= 0.255644 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2086871414 5.6786659847 2 0.2517076872 6.8493145856 3 0.2560686539 6.9679825262 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.949062369673797 @@ 1 2 -106.906041823866545 @@ 1 3 -106.901680857157174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0469 % Double Excitation Contribution (+/-): 1.5055 % / 2.4476 % ||T1||/||T2|| : 4.9292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.893950 | | 1 1 | 2 4 | 38 | | -0.334570 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.057061 | | 2 1 2 1 | 1 1 1 4 | 49 37 | (+) 1213 | -0.044709 | | 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.045552 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.040489 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | -0.047381 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | -0.051896 | | 3 1 3 1 | 1 1 1 4 | 54 37 | (+) 1468 | -0.044709 | | 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.045552 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.040489 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | -0.047381 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | -0.051896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.196007 Printed all double excitations greater than 0.039765 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1047 % Double Excitation Contribution (+/-): 1.4072 % / 1.4880 % ||T1||/||T2|| : 5.7913 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 | 49 | | 0.624102 | | 2 2 | 2 1 | 50 | | 0.274186 | | 3 3 | 1 1 | 54 | | 0.624102 | | 3 3 | 2 1 | 55 | | 0.274186 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.034920 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.056011 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | -0.035399 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | -0.035399 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.034920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.197083 Printed all double excitations greater than 0.034031 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9494 % Double Excitation Contribution (+/-): 0.7335 % / 2.3170 % ||T1||/||T2|| : 5.6375 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 | 49 | | -0.633944 | | 2 2 | 2 1 | 50 | | -0.265050 | | 3 3 | 1 1 | 54 | | 0.633944 | | 3 3 | 2 1 | 55 | | 0.265050 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 4 | 49 40 | (-) 1216 | -0.035259 | | 3 1 3 1 | 1 4 1 4 | 54 40 | (-) 1471 | 0.035259 | | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.036345 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | 0.060113 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (-) 1534 | 0.038044 | | 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | 0.037580 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (-) 1481 | 0.038044 | | 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | 0.037580 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.036345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.196926 Printed all double excitations greater than 0.034932 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= 0.256069 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208691 5.678780 2 0.251711 6.849408 3 0.256072 6.968075 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.901677452209171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0469 % Double Excitation Contribution (+/-): 1.5055 % / 2.4476 % ||T1||/||T2|| : 4.9292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.893950 | | 1 1 | 2 4 | 38 | | -0.334570 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.057061 | | 2 1 2 1 | 1 1 1 4 | 49 37 | (+) 1213 | -0.044709 | | 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.045552 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.040489 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | -0.047381 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | -0.051896 | | 3 1 3 1 | 1 1 1 4 | 54 37 | (+) 1468 | -0.044709 | | 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.045552 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.040489 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | -0.047381 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | -0.051896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.196007 Printed all double excitations greater than 0.039765 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1047 % Double Excitation Contribution (+/-): 1.4072 % / 1.4880 % ||T1||/||T2|| : 5.7913 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 | 49 | | 0.624102 | | 2 2 | 2 1 | 50 | | 0.274186 | | 3 3 | 1 1 | 54 | | 0.624102 | | 3 3 | 2 1 | 55 | | 0.274186 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.034920 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.056011 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | -0.035399 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | -0.035399 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.034920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.197083 Printed all double excitations greater than 0.034031 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9494 % Double Excitation Contribution (+/-): 0.7335 % / 2.3170 % ||T1||/||T2|| : 5.6375 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 | 49 | | -0.633944 | | 2 2 | 2 1 | 50 | | -0.265050 | | 3 3 | 1 1 | 54 | | 0.633944 | | 3 3 | 2 1 | 55 | | 0.265050 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 4 | 49 40 | (-) 1216 | -0.035259 | | 3 1 3 1 | 1 4 1 4 | 54 40 | (-) 1471 | 0.035259 | | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.036345 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | 0.060113 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (-) 1534 | 0.038044 | | 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | 0.037580 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (-) 1481 | 0.038044 | | 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | 0.037580 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.036345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.196926 Printed all double excitations greater than 0.034932 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= 0.251711 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208719 5.679541 2 0.251719 6.849625 Converged root to diff. -0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.906030410433615 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0575 % Double Excitation Contribution (+/-): 1.5010 % / 2.4415 % ||T1||/||T2|| : 4.9360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.894007 | | 1 1 | 2 4 | 38 | | -0.334568 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.056978 | | 2 1 2 1 | 1 1 1 4 | 49 37 | (+) 1213 | -0.044610 | | 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.045451 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.040418 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | -0.047322 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | -0.051837 | | 3 1 3 1 | 1 1 1 4 | 54 37 | (+) 1468 | -0.044610 | | 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.045451 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.040418 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | -0.047322 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | -0.051837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.196018 Printed all double excitations greater than 0.039712 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1102 % Double Excitation Contribution (+/-): 1.4040 % / 1.4858 % ||T1||/||T2|| : 5.7969 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 | 49 | | 0.624127 | | 2 2 | 2 1 | 50 | | 0.274174 | | 3 3 | 1 1 | 54 | | 0.624127 | | 3 3 | 2 1 | 55 | | 0.274174 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.034887 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.055910 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | -0.035348 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | -0.035348 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.034887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.197089 Printed all double excitations greater than 0.033999 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.208719 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208947 5.685732 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.208947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208949 5.685791 Converged root to diff. -0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.948800536351854 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1728 % Double Excitation Contribution (+/-): 1.4462 % / 2.3810 % ||T1||/||T2|| : 5.0129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.894285 | | 1 1 | 2 4 | 38 | | -0.335253 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.056246 | | 2 1 2 1 | 1 1 1 4 | 49 37 | (+) 1213 | -0.043387 | | 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.044378 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.039634 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | -0.046618 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | -0.051181 | | 3 1 3 1 | 1 1 1 4 | 54 37 | (+) 1468 | -0.043387 | | 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.044378 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.039634 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | -0.046618 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | -0.051181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.196135 Printed all double excitations greater than 0.039126 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 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= 0.284953 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1952831666 5.3139252758 2 0.2742513160 7.4627579291 3 0.2852446009 7.7619004277 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.962466344499219 @@ 2 2 -106.883498195113106 @@ 2 3 -106.872504910231882 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7088 % Double Excitation Contribution : 10.2912 % ||T1||/||T2|| : 2.9525 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 | 21 | | 0.874657 | | 1 2 | 2 1 | 22 | | -0.314452 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.107170 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.096475 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.088409 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | -0.117032 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.065856 | | 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.091133 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.081626 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | -0.102183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.189429 Printed all double excitations greater than 0.064160 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6821 % Double Excitation Contribution : 9.3179 % ||T1||/||T2|| : 3.1196 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 | | 0.867887 | | 2 1 | 2 4 | 17 | | 0.368693 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.088652 | | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.076154 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.097725 | | 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.084939 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.074016 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.095736 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.111584 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.068098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.190454 Printed all double excitations greater than 0.061051 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9730 % Double Excitation Contribution : 9.0270 % ||T1||/||T2|| : 3.1746 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 | 21 | | 0.277239 | | 1 2 | 2 1 | 22 | | 0.837740 | | 1 2 | 3 1 | 23 | | 0.314556 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.087000 | | 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.075238 | | 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | -0.106006 | | 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.064924 | | 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.078152 | | 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.066866 | | 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | -0.087373 | | 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | -0.087440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.190759 Printed all double excitations greater than 0.060090 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= 0.285245 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195282 5.313881 2 0.274250 7.462733 3 0.285244 7.761884 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.872505510085873 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7088 % Double Excitation Contribution : 10.2912 % ||T1||/||T2|| : 2.9525 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 | 21 | | 0.874658 | | 1 2 | 2 1 | 22 | | -0.314449 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.107171 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.096475 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.088409 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | -0.117032 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.065856 | | 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.091133 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.081626 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | -0.102183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.189429 Printed all double excitations greater than 0.064160 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6821 % Double Excitation Contribution : 9.3179 % ||T1||/||T2|| : 3.1196 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 | | 0.867887 | | 2 1 | 2 4 | 17 | | 0.368693 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.088652 | | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.076154 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.097725 | | 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.084939 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.074016 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.095736 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.111584 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.068098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.190454 Printed all double excitations greater than 0.061051 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9730 % Double Excitation Contribution : 9.0270 % ||T1||/||T2|| : 3.1746 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 | 21 | | 0.277237 | | 1 2 | 2 1 | 22 | | 0.837740 | | 1 2 | 3 1 | 23 | | 0.314555 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.087000 | | 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.075238 | | 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | -0.106006 | | 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.064924 | | 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.078152 | | 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.066866 | | 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | -0.087373 | | 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | -0.087440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.190759 Printed all double excitations greater than 0.060090 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= 0.274250 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195346 5.315638 2 0.274292 7.463874 Converged root to diff. -0.000042 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.883457181253632 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7691 % Double Excitation Contribution : 10.2309 % ||T1||/||T2|| : 2.9622 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 | 21 | | 0.874959 | | 1 2 | 2 1 | 22 | | -0.314550 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.106777 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.096038 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.088082 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | -0.116757 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.065897 | | 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.090601 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.081239 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | -0.101881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.189493 Printed all double excitations greater than 0.063971 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7297 % Double Excitation Contribution : 9.2703 % ||T1||/||T2|| : 3.1284 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 | | 0.868128 | | 2 1 | 2 4 | 17 | | 0.368766 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.088253 | | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.075845 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.097478 | | 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.084496 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.073690 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.095484 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.111288 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.068120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.190504 Printed all double excitations greater than 0.060894 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.195346 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195789 5.327679 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.195789 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195787 5.327630 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.961962707187055 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1759 % Double Excitation Contribution : 9.8241 % ||T1||/||T2|| : 3.0297 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 | 21 | | 0.876764 | | 1 2 | 2 1 | 22 | | -0.315856 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.104071 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.093062 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.085877 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | -0.114870 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.066123 | | 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.086914 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.078526 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | -0.099710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.189922 Printed all double excitations greater than 0.062687 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 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= 0.279878 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1940399274 5.2800950169 2 0.2726814237 7.4200389868 3 0.2807590855 7.6398433468 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.963709583675239 @@ 2 2 -106.885068087402672 @@ 2 3 -106.876990425559157 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2132 % Double Excitation Contribution (+/-): 1.1355 % / 2.6512 % ||T1||/||T2|| : 5.0406 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 | 21 | | 0.896238 | | 1 2 | 2 1 | 22 | | -0.344588 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.054402 | | 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.048183 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.044139 | | 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | 0.048000 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | 0.059114 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (+) 1214 | -0.044032 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.046583 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.041793 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | -0.047023 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | 0.052291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.196177 Printed all double excitations greater than 0.038919 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6616 % Double Excitation Contribution (+/-): 0.9988 % / 2.3396 % ||T1||/||T2|| : 5.3810 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 | | 0.883895 | | 2 1 | 2 4 | 17 | | 0.391163 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.041194 | | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.036679 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | -0.040752 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.048615 | | 2 1 1 1 | 1 4 2 3 | 6 28 | (+) 924 | -0.041034 | | 2 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.043022 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.037524 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.043945 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.048654 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.056252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.196633 Printed all double excitations greater than 0.036542 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7466 % Double Excitation Contribution (+/-): 0.9717 % / 2.2817 % ||T1||/||T2|| : 5.4532 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 | 21 | | 0.305044 | | 1 2 | 2 1 | 22 | | 0.840463 | | 1 2 | 3 1 | 23 | | 0.333208 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 2 4 | 9 38 | (-) 1267 | 0.040612 | | 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.036860 | | 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | 0.049857 | | 2 1 1 1 | 4 2 3 4 | 14 38 | (-) 1272 | 0.039274 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | -0.036787 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | 0.044064 | | 2 1 1 1 | 2 5 3 4 | 12 41 | (+) 1372 | 0.038617 | | 4 1 3 1 | 2 1 1 4 | 34 37 | (-) 1258 | 0.044127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.196720 Printed all double excitations greater than 0.036074 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= 0.280759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194048 5.280321 2 0.272689 7.420247 3 0.280767 7.640054 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.876982700735681 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2132 % Double Excitation Contribution (+/-): 1.1355 % / 2.6512 % ||T1||/||T2|| : 5.0406 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 | 21 | | 0.896237 | | 1 2 | 2 1 | 22 | | -0.344591 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.054402 | | 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.048183 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.044139 | | 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | 0.048000 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | 0.059114 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (+) 1214 | -0.044032 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.046583 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.041793 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | -0.047023 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | 0.052291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.196177 Printed all double excitations greater than 0.038919 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6616 % Double Excitation Contribution (+/-): 0.9988 % / 2.3396 % ||T1||/||T2|| : 5.3810 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 | | 0.883895 | | 2 1 | 2 4 | 17 | | 0.391163 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.041194 | | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.036679 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | -0.040752 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.048615 | | 2 1 1 1 | 1 4 2 3 | 6 28 | (+) 924 | -0.041034 | | 2 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.043022 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.037524 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.043945 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.048654 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.056252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.196633 Printed all double excitations greater than 0.036542 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7466 % Double Excitation Contribution (+/-): 0.9717 % / 2.2817 % ||T1||/||T2|| : 5.4532 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 | 21 | | 0.305049 | | 1 2 | 2 1 | 22 | | 0.840461 | | 1 2 | 3 1 | 23 | | 0.333208 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 2 4 | 9 38 | (-) 1267 | 0.040612 | | 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.036860 | | 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | 0.049857 | | 2 1 1 1 | 4 2 3 4 | 14 38 | (-) 1272 | 0.039274 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | -0.036787 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | 0.044064 | | 2 1 1 1 | 2 5 3 4 | 12 41 | (+) 1372 | 0.038617 | | 4 1 3 1 | 2 1 1 4 | 34 37 | (-) 1258 | 0.044127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.196720 Printed all double excitations greater than 0.036074 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= 0.272689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194077 5.281103 2 0.272705 7.420667 Converged root to diff. -0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.885044990489547 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2311 % Double Excitation Contribution (+/-): 1.1292 % / 2.6397 % ||T1||/||T2|| : 5.0530 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 | 21 | | 0.896318 | | 1 2 | 2 1 | 22 | | -0.344631 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.054260 | | 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.048018 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.044013 | | 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | 0.047853 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | 0.059015 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (+) 1214 | -0.043824 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.046394 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.041654 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | -0.046909 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | 0.052181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.196195 Printed all double excitations greater than 0.038827 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6752 % Double Excitation Contribution (+/-): 0.9941 % / 2.3307 % ||T1||/||T2|| : 5.3923 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 | | 0.883979 | | 2 1 | 2 4 | 17 | | 0.391137 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.041040 | | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.036572 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | -0.040661 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.048531 | | 2 1 1 1 | 1 4 2 3 | 6 28 | (+) 924 | -0.040869 | | 2 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.042867 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.037411 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.043850 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.048563 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.056139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.196647 Printed all double excitations greater than 0.036468 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.194077 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194462 5.291585 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.194462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194466 5.291678 Converged root to diff. -0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.963283898628490 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4104 % Double Excitation Contribution (+/-): 1.0652 % / 2.5244 % ||T1||/||T2|| : 5.1825 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 | 21 | | 0.896829 | | 1 2 | 2 1 | 22 | | -0.345726 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.052787 | | 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.046344 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.042744 | | 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | 0.046391 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | 0.057975 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (+) 1214 | -0.041693 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.044509 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.040262 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | -0.045677 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | 0.051032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.196378 Printed all double excitations greater than 0.037893 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 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= 0.284953 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1952831666 5.3139252758 2 0.2742513160 7.4627579291 3 0.2852446009 7.7619004277 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.962466344499205 @@ 3 2 -106.883498195113106 @@ 3 3 -106.872504910231868 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7088 % Double Excitation Contribution : 10.2912 % ||T1||/||T2|| : 2.9525 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 | 23 | | 0.874657 | | 1 3 | 2 1 | 24 | | -0.314452 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | -0.102183 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.096475 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.088409 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | -0.117032 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.065856 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.107170 | | 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.091133 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.081626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.189429 Printed all double excitations greater than 0.064160 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6821 % Double Excitation Contribution : 9.3179 % ||T1||/||T2|| : 3.1196 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 | | 0.867887 | | 3 1 | 2 4 | 17 | | 0.368693 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.084939 | | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.074016 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.095736 | | 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.088652 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.076154 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.097725 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.111584 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.068098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.190454 Printed all double excitations greater than 0.061051 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9730 % Double Excitation Contribution : 9.0270 % ||T1||/||T2|| : 3.1746 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 | 23 | | 0.277239 | | 1 3 | 2 1 | 24 | | 0.837740 | | 1 3 | 3 1 | 25 | | 0.314556 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | -0.087440 | | 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.078152 | | 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.066866 | | 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | -0.087373 | | 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.087000 | | 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.075238 | | 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | -0.106006 | | 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.064924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.190759 Printed all double excitations greater than 0.060090 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= 0.285245 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195282 5.313881 2 0.274250 7.462733 3 0.285244 7.761884 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.872505510085858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7088 % Double Excitation Contribution : 10.2912 % ||T1||/||T2|| : 2.9525 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 | 23 | | 0.874658 | | 1 3 | 2 1 | 24 | | -0.314449 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | -0.102183 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.096475 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.088409 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | -0.117032 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.065856 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.107171 | | 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.091133 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.081626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.189429 Printed all double excitations greater than 0.064160 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6821 % Double Excitation Contribution : 9.3179 % ||T1||/||T2|| : 3.1196 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 | | 0.867887 | | 3 1 | 2 4 | 17 | | 0.368693 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.084939 | | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.074016 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.095736 | | 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.088652 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.076154 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.097725 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.111584 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.068098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.190454 Printed all double excitations greater than 0.061051 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9730 % Double Excitation Contribution : 9.0270 % ||T1||/||T2|| : 3.1746 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 | 23 | | 0.277237 | | 1 3 | 2 1 | 24 | | 0.837740 | | 1 3 | 3 1 | 25 | | 0.314555 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | -0.087440 | | 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.078152 | | 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.066866 | | 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | -0.087373 | | 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.087000 | | 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.075238 | | 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | -0.106006 | | 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.064924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.190759 Printed all double excitations greater than 0.060090 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= 0.274250 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195346 5.315638 2 0.274292 7.463874 Converged root to diff. -0.000042 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.883457181253632 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7691 % Double Excitation Contribution : 10.2309 % ||T1||/||T2|| : 2.9622 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 | 23 | | 0.874959 | | 1 3 | 2 1 | 24 | | -0.314550 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | -0.101881 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.096038 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.088082 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | -0.116757 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.065897 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.106777 | | 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.090601 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.081239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.189493 Printed all double excitations greater than 0.063971 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7297 % Double Excitation Contribution : 9.2703 % ||T1||/||T2|| : 3.1284 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 | | 0.868128 | | 3 1 | 2 4 | 17 | | 0.368766 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.084496 | | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.073690 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.095484 | | 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.088253 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.075845 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.097478 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.111288 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.068120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.190504 Printed all double excitations greater than 0.060894 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.195346 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195789 5.327679 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.195789 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195787 5.327630 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.961962707187041 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1759 % Double Excitation Contribution : 9.8241 % ||T1||/||T2|| : 3.0297 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 | 23 | | 0.876764 | | 1 3 | 2 1 | 24 | | -0.315856 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | -0.099710 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.093062 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.085877 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | -0.114870 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.066123 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.104071 | | 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.086914 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.078526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.189922 Printed all double excitations greater than 0.062687 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 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= 0.279878 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1940399274 5.2800950169 2 0.2726814237 7.4200389868 3 0.2807590855 7.6398433468 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.963709583675225 @@ 3 2 -106.885068087402672 @@ 3 3 -106.876990425559143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2132 % Double Excitation Contribution (+/-): 1.1355 % / 2.6512 % ||T1||/||T2|| : 5.0406 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 | 23 | | 0.896238 | | 1 3 | 2 1 | 24 | | -0.344588 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | 0.052291 | | 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.048183 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.044139 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | 0.059114 | | 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.054402 | | 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.046583 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.041793 | | 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | 0.048000 | | 3 1 2 2 | 5 6 1 1 | 13 26 | (+) 2435 | 0.044032 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | 0.047023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.196177 Printed all double excitations greater than 0.038919 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6616 % Double Excitation Contribution (+/-): 0.9988 % / 2.3396 % ||T1||/||T2|| : 5.3810 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 | | 0.883895 | | 3 1 | 2 4 | 17 | | 0.391163 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.043022 | | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.037524 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.048654 | | 3 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.041194 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.036679 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.040752 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.048615 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.056252 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | 0.043945 | | 2 2 3 1 | 5 1 1 4 | 18 16 | (+) 2260 | 0.041034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.196633 Printed all double excitations greater than 0.036542 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7466 % Double Excitation Contribution (+/-): 0.9717 % / 2.2817 % ||T1||/||T2|| : 5.4532 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 | 23 | | 0.305044 | | 1 3 | 2 1 | 24 | | 0.840463 | | 1 3 | 3 1 | 25 | | 0.333208 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 4 | 14 41 | (-) 1374 | 0.044127 | | 1 1 3 1 | 1 5 1 4 | 23 41 | (-) 1383 | 0.039274 | | 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | 0.044064 | | 1 1 3 1 | 6 5 1 4 | 28 41 | (-) 1388 | 0.040612 | | 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.036860 | | 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | 0.049857 | | 1 1 3 1 | 4 8 1 4 | 26 44 | (+) 1488 | 0.038617 | | 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | 0.036787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.196720 Printed all double excitations greater than 0.036074 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= 0.280759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194048 5.280321 2 0.272689 7.420247 3 0.280767 7.640054 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.876982700735667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2132 % Double Excitation Contribution (+/-): 1.1355 % / 2.6512 % ||T1||/||T2|| : 5.0406 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 | 23 | | 0.896237 | | 1 3 | 2 1 | 24 | | -0.344591 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | 0.052291 | | 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.048183 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.044139 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | 0.059114 | | 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.054402 | | 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.046583 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.041793 | | 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | 0.048000 | | 3 1 2 2 | 5 6 1 1 | 13 26 | (+) 2435 | 0.044032 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | 0.047023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.196177 Printed all double excitations greater than 0.038919 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6616 % Double Excitation Contribution (+/-): 0.9988 % / 2.3396 % ||T1||/||T2|| : 5.3810 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 | | 0.883895 | | 3 1 | 2 4 | 17 | | 0.391163 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.043022 | | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.037524 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.048654 | | 3 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.041194 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.036679 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.040752 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.048615 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.056252 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | 0.043945 | | 2 2 3 1 | 5 1 1 4 | 18 16 | (+) 2260 | 0.041034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.196633 Printed all double excitations greater than 0.036542 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7466 % Double Excitation Contribution (+/-): 0.9717 % / 2.2817 % ||T1||/||T2|| : 5.4532 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 | 23 | | 0.305049 | | 1 3 | 2 1 | 24 | | 0.840461 | | 1 3 | 3 1 | 25 | | 0.333208 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 4 | 14 41 | (-) 1374 | 0.044127 | | 1 1 3 1 | 1 5 1 4 | 23 41 | (-) 1383 | 0.039274 | | 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | 0.044064 | | 1 1 3 1 | 6 5 1 4 | 28 41 | (-) 1388 | 0.040612 | | 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.036860 | | 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | 0.049857 | | 1 1 3 1 | 4 8 1 4 | 26 44 | (+) 1488 | 0.038617 | | 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | 0.036787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.196720 Printed all double excitations greater than 0.036074 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= 0.272689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194077 5.281103 2 0.272705 7.420667 Converged root to diff. -0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.885044990489547 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2311 % Double Excitation Contribution (+/-): 1.1292 % / 2.6397 % ||T1||/||T2|| : 5.0530 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 | 23 | | 0.896318 | | 1 3 | 2 1 | 24 | | -0.344631 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | 0.052181 | | 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.048018 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.044013 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | 0.059015 | | 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.054260 | | 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.046394 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.041654 | | 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | 0.047853 | | 3 1 2 2 | 5 6 1 1 | 13 26 | (+) 2435 | 0.043824 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | 0.046909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.196195 Printed all double excitations greater than 0.038827 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6752 % Double Excitation Contribution (+/-): 0.9941 % / 2.3307 % ||T1||/||T2|| : 5.3923 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 | | 0.883979 | | 3 1 | 2 4 | 17 | | 0.391137 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.042867 | | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.037411 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.048563 | | 3 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.041040 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.036572 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.040661 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.048531 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.056139 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | 0.043850 | | 2 2 3 1 | 5 1 1 4 | 18 16 | (+) 2260 | 0.040869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.196647 Printed all double excitations greater than 0.036468 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.194077 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194462 5.291585 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.194462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194466 5.291678 Converged root to diff. -0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.963283898628490 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4104 % Double Excitation Contribution (+/-): 1.0652 % / 2.5244 % ||T1||/||T2|| : 5.1825 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 | 23 | | 0.896829 | | 1 3 | 2 1 | 24 | | -0.345726 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | 0.051032 | | 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.046344 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.042744 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | 0.057975 | | 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.052787 | | 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.044509 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.040262 | | 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | 0.046391 | | 3 1 2 2 | 5 6 1 1 | 13 26 | (+) 2435 | 0.041693 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | 0.045677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.196378 Printed all double excitations greater than 0.037893 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2218 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= 0.360382 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2575238897 7.0075815056 2 0.2590678704 7.0495953585 3 0.3583113191 9.7501469701 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.900225621397738 @@ 4 2 -106.898681640667576 @@ 4 3 -106.799438192012943 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2240 % Double Excitation Contribution : 9.7760 % ||T1||/||T2|| : 3.0379 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 | 14 | | 0.616105 | | 2 3 | 2 1 | 15 | | 0.249864 | | 3 2 | 1 1 | 9 | | 0.616105 | | 3 2 | 2 1 | 10 | | 0.249865 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | -0.071078 | | 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.066164 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.079591 | | 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | -0.064252 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.070196 | | 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | -0.071078 | | 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | -0.064252 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.070196 | | 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.066164 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.079591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.189973 Printed all double excitations greater than 0.062533 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4278 % Double Excitation Contribution : 9.5722 % ||T1||/||T2|| : 3.0736 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 | 14 | | -0.617616 | | 2 3 | 2 1 | 15 | | -0.248584 | | 3 2 | 1 1 | 9 | | 0.617615 | | 3 2 | 2 1 | 10 | | 0.248584 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | 0.071108 | | 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.064376 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.079104 | | 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | 0.064376 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.070347 | | 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | -0.071108 | | 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | -0.064376 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.070347 | | 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | 0.064376 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.079104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.190187 Printed all double excitations greater than 0.061878 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2970 % Double Excitation Contribution : 9.7030 % ||T1||/||T2|| : 3.0506 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 | 14 | | -0.258849 | | 2 3 | 2 1 | 15 | | 0.613776 | | 3 2 | 1 1 | 9 | | -0.258837 | | 3 2 | 2 1 | 10 | | 0.613749 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 3 | 4 32 | 1718 | -0.071343 | | 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | -0.069780 | | 4 1 1 1 | 2 12 3 4 | 6 48 | 2008 | -0.071346 | | 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | -0.078860 | | 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | -0.069783 | | 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | -0.078863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.190049 Printed all double excitations greater than 0.062299 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= 0.358311 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257534 7.007864 2 0.259079 7.049909 3 0.358325 9.750519 Converged root to diff. -0.000014 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.799424507888489 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2334 % Double Excitation Contribution : 9.7666 % ||T1||/||T2|| : 3.0396 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 | 14 | | 0.616140 | | 2 3 | 2 1 | 15 | | 0.249874 | | 3 2 | 1 1 | 9 | | 0.616140 | | 3 2 | 2 1 | 10 | | 0.249874 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | -0.071034 | | 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.066112 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.079558 | | 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | -0.064197 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.070163 | | 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | -0.071034 | | 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | -0.064197 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.070163 | | 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.066112 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.079558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.189983 Printed all double excitations greater than 0.062503 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4377 % Double Excitation Contribution : 9.5623 % ||T1||/||T2|| : 3.0753 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 | 14 | | -0.617659 | | 2 3 | 2 1 | 15 | | -0.248578 | | 3 2 | 1 1 | 9 | | 0.617659 | | 3 2 | 2 1 | 10 | | 0.248578 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | 0.071063 | | 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.064320 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.079073 | | 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | 0.064320 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.070314 | | 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | -0.071063 | | 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | -0.064320 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.070314 | | 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | 0.064320 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.079073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.190197 Printed all double excitations greater than 0.061846 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3068 % Double Excitation Contribution : 9.6932 % ||T1||/||T2|| : 3.0523 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 | 14 | | -0.258873 | | 2 3 | 2 1 | 15 | | 0.613806 | | 3 2 | 1 1 | 9 | | -0.258862 | | 3 2 | 2 1 | 10 | | 0.613780 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 3 | 4 32 | 1718 | -0.071301 | | 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | -0.069750 | | 4 1 1 1 | 2 12 3 4 | 6 48 | 2008 | -0.071304 | | 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | -0.078832 | | 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | -0.069753 | | 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | -0.078836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.190060 Printed all double excitations greater than 0.062268 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= 0.259079 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257880 7.017272 2 0.259398 7.058588 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= 0.259398 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257879 7.017243 2 0.259397 7.058561 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.898352175112819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6588 % Double Excitation Contribution : 9.3412 % ||T1||/||T2|| : 3.1153 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 | 14 | | 0.617697 | | 2 3 | 2 1 | 15 | | 0.250180 | | 3 2 | 1 1 | 9 | | 0.617697 | | 3 2 | 2 1 | 10 | | 0.250180 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | -0.068857 | | 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.063896 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.078104 | | 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | -0.061679 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.068554 | | 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | -0.068857 | | 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | -0.061679 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.068554 | | 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.063896 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.078104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.190430 Printed all double excitations greater than 0.061127 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8774 % Double Excitation Contribution : 9.1226 % ||T1||/||T2|| : 3.1562 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 | 14 | | -0.619211 | | 2 3 | 2 1 | 15 | | -0.248985 | | 3 2 | 1 1 | 9 | | 0.619211 | | 3 2 | 2 1 | 10 | | 0.248985 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | 0.068900 | | 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.061714 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.077595 | | 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | 0.061714 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.068678 | | 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | -0.068900 | | 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | -0.061714 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.068678 | | 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | 0.061714 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.077595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.190659 Printed all double excitations greater than 0.060407 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.257879 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257881 7.017311 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.899868080215512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6633 % Double Excitation Contribution : 9.3367 % ||T1||/||T2|| : 3.1161 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 | 14 | | 0.617703 | | 2 3 | 2 1 | 15 | | 0.250201 | | 3 2 | 1 1 | 9 | | 0.617703 | | 3 2 | 2 1 | 10 | | 0.250201 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | -0.068831 | | 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.063851 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.078089 | | 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | -0.061646 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.068538 | | 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | -0.068831 | | 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | -0.061646 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.068538 | | 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.063851 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.078089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.190435 Printed all double excitations greater than 0.061112 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4418 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= 0.359329 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2558037103 6.9607730445 2 0.2587989376 7.0422773243 3 0.3576763734 9.7328692201 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.901945800746233 @@ 4 2 -106.898950573481770 @@ 4 3 -106.800073137663034 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7728 % Double Excitation Contribution (+/-): 0.7796 % / 2.4476 % ||T1||/||T2|| : 5.4760 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 | 14 | | 0.633482 | | 2 3 | 2 1 | 15 | | 0.264647 | | 3 2 | 1 1 | 9 | | 0.633482 | | 3 2 | 2 1 | 10 | | 0.264647 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | (-) 1950 | 0.036448 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.040448 | | 2 1 3 1 | 5 4 1 3 | 18 28 | (-) 1660 | 0.036448 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.040448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.196746 Printed all double excitations greater than 0.035929 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6589 % Double Excitation Contribution (+/-): 0.8111 % / 2.5300 % ||T1||/||T2|| : 5.3787 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 | 14 | | 0.638279 | | 2 3 | 2 1 | 15 | | 0.257159 | | 3 2 | 1 1 | 9 | | -0.638279 | | 3 2 | 2 1 | 10 | | -0.257159 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | (-) 1950 | 0.036856 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.041237 | | 2 1 3 1 | 5 4 1 3 | 18 28 | (-) 1660 | -0.036856 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.041237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.196630 Printed all double excitations greater than 0.036557 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3684 % Double Excitation Contribution (+/-): 1.0952 % / 2.5365 % ||T1||/||T2|| : 5.1513 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 | 14 | | -0.274710 | | 2 3 | 2 1 | 15 | | 0.629513 | | 3 2 | 1 1 | 9 | | -0.274713 | | 3 2 | 2 1 | 10 | | 0.629520 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 5 1 3 | 15 29 | (+) 1675 | 0.040593 | | 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | 0.039871 | | 2 1 3 1 | 2 12 1 4 | 15 48 | (+) 2017 | -0.040593 | | 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | 0.039871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.196335 Printed all double excitations greater than 0.038114 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= 0.357676 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255790 6.960408 2 0.258799 7.042287 3 0.357689 9.733208 Converged root to diff. -0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.800060703199264 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7731 % Double Excitation Contribution (+/-): 0.7795 % / 2.4475 % ||T1||/||T2|| : 5.4762 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 | 14 | | 0.633470 | | 2 3 | 2 1 | 15 | | 0.264677 | | 3 2 | 1 1 | 9 | | 0.633470 | | 3 2 | 2 1 | 10 | | 0.264677 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | (-) 1950 | 0.036444 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.040445 | | 2 1 3 1 | 5 4 1 3 | 18 28 | (-) 1660 | 0.036444 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.040445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.196747 Printed all double excitations greater than 0.035927 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6616 % Double Excitation Contribution (+/-): 0.8103 % / 2.5281 % ||T1||/||T2|| : 5.3810 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 | 14 | | 0.638289 | | 2 3 | 2 1 | 15 | | 0.257170 | | 3 2 | 1 1 | 9 | | -0.638289 | | 3 2 | 2 1 | 10 | | -0.257170 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | (-) 1950 | 0.036833 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.041221 | | 2 1 3 1 | 5 4 1 3 | 18 28 | (-) 1660 | -0.036833 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.041221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.196633 Printed all double excitations greater than 0.036542 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3719 % Double Excitation Contribution (+/-): 1.0939 % / 2.5342 % ||T1||/||T2|| : 5.1539 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 | 14 | | -0.274729 | | 2 3 | 2 1 | 15 | | 0.629519 | | 3 2 | 1 1 | 9 | | -0.274732 | | 3 2 | 2 1 | 10 | | 0.629526 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 5 1 3 | 15 29 | (+) 1675 | 0.040562 | | 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | 0.039859 | | 2 1 3 1 | 2 12 1 4 | 15 48 | (+) 2017 | -0.040561 | | 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | 0.039858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.196338 Printed all double excitations greater than 0.038095 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= 0.258799 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256069 6.967980 2 0.259114 7.050859 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= 0.259114 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256071 6.968049 2 0.259117 7.050928 Converged root to diff. -0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.898632674921188 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9445 % Double Excitation Contribution (+/-): 0.7349 % / 2.3206 % ||T1||/||T2|| : 5.6328 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 | 14 | | 0.634045 | | 2 3 | 2 1 | 15 | | 0.264791 | | 3 2 | 1 1 | 9 | | 0.634045 | | 3 2 | 2 1 | 10 | | 0.264791 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | (-) 1950 | 0.035301 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.039615 | | 2 1 3 1 | 5 4 1 3 | 18 28 | (-) 1660 | 0.035301 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.039615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.196921 Printed all double excitations greater than 0.034960 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8319 % Double Excitation Contribution (+/-): 0.7639 % / 2.4042 % ||T1||/||T2|| : 5.5285 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 | 14 | | 0.638880 | | 2 3 | 2 1 | 15 | | 0.257267 | | 3 2 | 1 1 | 9 | | -0.638880 | | 3 2 | 2 1 | 10 | | -0.257267 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | (-) 1950 | 0.035674 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.040395 | | 2 1 3 1 | 5 4 1 3 | 18 28 | (-) 1660 | -0.035674 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.040395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.196806 Printed all double excitations greater than 0.035598 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.256071 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256073 6.968088 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.901676969103434 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9484 % Double Excitation Contribution (+/-): 0.7339 % / 2.3178 % ||T1||/||T2|| : 5.6364 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 | 14 | | 0.634060 | | 2 3 | 2 1 | 15 | | 0.264795 | | 3 2 | 1 1 | 9 | | 0.634060 | | 3 2 | 2 1 | 10 | | 0.264795 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | (-) 1950 | 0.035272 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.039588 | | 2 1 3 1 | 5 4 1 3 | 18 28 | (-) 1660 | 0.035272 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.039588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.196925 Printed all double excitations greater than 0.034938 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9381999201 Total MP2 energy: -107.1541907729 Total CC2 energy: -107.1593783705 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1750288 | 4.76278 | 38414.375 | 91.29 | | ^1A1 | 2 | 0.2267583 | 6.17041 | 49767.692 | 92.23 | | ^1A1 | 3 | 0.2316694 | 6.30405 | 50845.562 | 90.36 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1736951 | 4.72648 | 38121.661 | 96.61 | | ^3A1 | 2 | 0.2225520 | 6.05595 | 48844.523 | 97.28 | | ^3A1 | 3 | 0.2260265 | 6.15049 | 49607.080 | 97.11 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1609891 | 4.38074 | 35333.018 | 90.97 | | ^1B1 | 2 | 0.2416320 | 6.57514 | 53032.085 | 91.62 | | ^1B1 | 3 | 0.2527106 | 6.87661 | 55463.574 | 92.01 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1607407 | 4.37398 | 35278.515 | 96.71 | | ^3B1 | 2 | 0.2407116 | 6.55010 | 52830.086 | 96.93 | | ^3B1 | 3 | 0.2489230 | 6.77354 | 54632.293 | 97.07 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1609891 | 4.38074 | 35333.018 | 90.97 | | ^1B2 | 2 | 0.2416320 | 6.57514 | 53032.085 | 91.62 | | ^1B2 | 3 | 0.2527106 | 6.87661 | 55463.574 | 92.01 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1607407 | 4.37398 | 35278.515 | 96.71 | | ^3B2 | 2 | 0.2407116 | 6.55010 | 52830.086 | 96.93 | | ^3B2 | 3 | 0.2489230 | 6.77354 | 54632.293 | 97.07 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2267591 | 6.17043 | 49767.861 | 91.26 | | ^1A2 | 2 | 0.2284315 | 6.21594 | 50134.929 | 91.69 | | ^1A2 | 3 | 0.3243110 | 8.82495 | 71178.030 | 91.28 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2260267 | 6.15050 | 49607.123 | 97.11 | | ^3A2 | 2 | 0.2279045 | 6.20160 | 50019.245 | 96.94 | | ^3A2 | 3 | 0.3240188 | 8.81700 | 71113.907 | 96.77 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9843495981 2 ^1A1 -106.9326200797 3 ^1A1 -106.9277089418 1 ^3A1 -106.9856833028 2 ^3A1 -106.9368263485 3 ^3A1 -106.9333518832 1 ^1B1 -106.9983892923 2 ^1B1 -106.9177464087 3 ^1B1 -106.9066677301 1 ^3B1 -106.9986376273 2 ^3B1 -106.9186667832 3 ^3B1 -106.9104553271 1 ^1B2 -106.9983892923 2 ^1B2 -106.9177464087 3 ^1B2 -106.9066677301 1 ^3B2 -106.9986376273 2 ^3B2 -106.9186667832 3 ^3B2 -106.9104553271 1 ^1A2 -106.9326193088 2 ^1A2 -106.9309468247 3 ^1A2 -106.8350673994 1 ^3A2 -106.9333516848 2 ^3A2 -106.9314739201 3 ^3A2 -106.8353595680 Total SCF energy: -106.9381999201 Total RSTAR energy: -107.1593783705 Total CCSD energy: -107.1535955826 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2161592 | 5.88199 | 47441.471 | 95.31 | | ^1A1 | 2 | 0.2585984 | 7.03682 | 56755.787 | 95.30 | | ^1A1 | 3 | 0.2776771 | 7.55598 | 60943.086 | 95.05 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2119333 | 5.76700 | 46513.983 | 98.39 | | ^3A1 | 2 | 0.2504172 | 6.81420 | 54960.229 | 98.58 | | ^3A1 | 3 | 0.2556440 | 6.95643 | 56107.375 | 98.49 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1988157 | 5.41005 | 43634.993 | 95.04 | | ^1B1 | 2 | 0.2760034 | 7.51043 | 60575.734 | 95.26 | | ^1B1 | 3 | 0.2849531 | 7.75397 | 62539.983 | 95.33 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1965283 | 5.34781 | 43132.980 | 98.37 | | ^3B1 | 2 | 0.2734476 | 7.44089 | 60014.811 | 98.46 | | ^3B1 | 3 | 0.2798784 | 7.61588 | 61426.208 | 98.47 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1988157 | 5.41005 | 43634.993 | 95.04 | | ^1B2 | 2 | 0.2760034 | 7.51043 | 60575.734 | 95.26 | | ^1B2 | 3 | 0.2849531 | 7.75397 | 62539.983 | 95.33 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1965283 | 5.34781 | 43132.980 | 98.37 | | ^3B2 | 2 | 0.2734476 | 7.44089 | 60014.811 | 98.46 | | ^3B2 | 3 | 0.2798784 | 7.61588 | 61426.208 | 98.47 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2585981 | 7.03681 | 56755.718 | 94.95 | | ^1A2 | 2 | 0.2598604 | 7.07116 | 57032.756 | 95.22 | | ^1A2 | 3 | 0.3603815 | 9.80648 | 79094.602 | 95.10 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2556392 | 6.95630 | 56106.323 | 98.49 | | ^3A2 | 2 | 0.2593503 | 7.05728 | 56920.814 | 98.41 | | ^3A2 | 3 | 0.3593290 | 9.77784 | 78863.604 | 98.37 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9374363352 2 ^1A1 -106.8949971857 3 ^1A1 -106.8759184478 1 ^3A1 -106.9416622790 2 ^3A1 -106.9031783532 3 ^3A1 -106.8979515705 1 ^1B1 -106.9547799240 2 ^1B1 -106.8775922289 3 ^1B1 -106.8686424491 1 ^3B1 -106.9570672649 2 ^3B1 -106.8801479824 3 ^3B1 -106.8737171824 1 ^1B2 -106.9547799240 2 ^1B2 -106.8775922289 3 ^1B2 -106.8686424491 1 ^3B2 -106.9570672649 2 ^3B2 -106.8801479824 3 ^3B2 -106.8737171824 1 ^1A2 -106.8949975014 2 ^1A2 -106.8937352256 3 ^1A2 -106.7932140579 1 ^3A2 -106.8979563631 2 ^3A2 -106.8942452688 3 ^3A2 -106.7942665605 Total SCF energy: -106.9381999201 Total RSTAR energy: -107.1535955826 Total CC3 energy: -107.1577495111 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2116014 | 5.75797 | 46441.144 | 90.13 | | ^1A1 | 2 | 0.2578792 | 7.01725 | 56597.940 | 91.51 | | ^1A1 | 3 | 0.2708706 | 7.37076 | 59449.227 | 88.77 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2089490 | 5.68579 | 45858.999 | 96.17 | | ^3A1 | 2 | 0.2517191 | 6.84963 | 55245.956 | 97.11 | | ^3A1 | 3 | 0.2560721 | 6.96808 | 56201.320 | 96.95 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1957868 | 5.32763 | 42970.236 | 90.18 | | ^1B1 | 2 | 0.2742923 | 7.46387 | 60200.207 | 90.73 | | ^1B1 | 3 | 0.2852440 | 7.76188 | 62603.821 | 90.97 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1944656 | 5.29168 | 42680.268 | 96.41 | | ^3B1 | 2 | 0.2727045 | 7.42067 | 59851.724 | 96.68 | | ^3B1 | 3 | 0.2807668 | 7.64005 | 61621.192 | 96.75 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1957868 | 5.32763 | 42970.236 | 90.18 | | ^1B2 | 2 | 0.2742923 | 7.46387 | 60200.207 | 90.73 | | ^1B2 | 3 | 0.2852440 | 7.76188 | 62603.821 | 90.97 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1944656 | 5.29168 | 42680.268 | 96.41 | | ^3B2 | 2 | 0.2727045 | 7.42067 | 59851.724 | 96.68 | | ^3B2 | 3 | 0.2807668 | 7.64005 | 61621.192 | 96.75 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2578814 | 7.01731 | 56598.431 | 90.66 | | ^1A2 | 2 | 0.2593973 | 7.05856 | 56931.134 | 90.88 | | ^1A2 | 3 | 0.3583250 | 9.75052 | 78643.247 | 90.31 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2560725 | 6.96809 | 56201.426 | 96.95 | | ^3A2 | 2 | 0.2591168 | 7.05093 | 56869.572 | 96.83 | | ^3A2 | 3 | 0.3576888 | 9.73321 | 78503.619 | 96.37 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9461480895 2 ^1A1 -106.8998703201 3 ^1A1 -106.8868788997 1 ^3A1 -106.9488005364 2 ^3A1 -106.9060304104 3 ^3A1 -106.9016774522 1 ^1B1 -106.9619627072 2 ^1B1 -106.8834571813 3 ^1B1 -106.8725055101 1 ^3B1 -106.9632838986 2 ^3B1 -106.8850449905 3 ^3B1 -106.8769827007 1 ^1B2 -106.9619627072 2 ^1B2 -106.8834571813 3 ^1B2 -106.8725055101 1 ^3B2 -106.9632838986 2 ^3B2 -106.8850449905 3 ^3B2 -106.8769827007 1 ^1A2 -106.8998680802 2 ^1A2 -106.8983521751 3 ^1A2 -106.7994245079 1 ^3A2 -106.9016769691 2 ^3A2 -106.8986326749 3 ^3A2 -106.8000607032 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 995.215 136.402 Date and time (Linux) : Wed Oct 9 16:45:18 2019 Host name : nazare076.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 16 minutes 35 seconds Total wall time used in DALTON: 2 minutes 16 seconds Date and time (Linux) : Wed Oct 9 16:45:18 2019 Host name : nazare076.cluster