************************************************************************ *************** 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 16:46:33 2019 Host name : nazare078.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/DZ-FC 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 .FREEZE 2 0 *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: 0.08 seconds Total wall time used in HERMIT: 0.03 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 16:46:33 2019 Host name : nazare078.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 -Implicit frozen core calculation -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 : 0.030 0.007 .-----------------------------------. | --- 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 16:46:33 2019 Host name : nazare078.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 16:46:33 2019 Host name : nazare078.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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.0969 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4661 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 34 Number of t2 amplitudes : 1300 Total number of amplitudes in ccsd : 1334 Iter. 1: Coupled cluster MP2 energy : -107.1493018296125257 Iter. 1: Coupled cluster CC2 energy : -107.1490091577828707 Iter. 2: Coupled cluster CC2 energy : -107.1525548725975199 Iter. 3: Coupled cluster CC2 energy : -107.1542310553531649 Iter. 4: Coupled cluster CC2 energy : -107.1544399491314294 Iter. 5: Coupled cluster CC2 energy : -107.1544439384920224 Iter. 6: Coupled cluster CC2 energy : -107.1544627280442228 Iter. 7: Coupled cluster CC2 energy : -107.1544730785644646 Iter. 8: Coupled cluster CC2 energy : -107.1544730542875214 Iter. 9: Coupled cluster CC2 energy : -107.1544724356267722 Iter. 10: Coupled cluster CC2 energy : -107.1544720474381194 Iter. 11: Coupled cluster CC2 energy : -107.1544714348077889 Iter. 12: Coupled cluster CC2 energy : -107.1544712348506607 Iter. 13: Coupled cluster CC2 energy : -107.1544712656080804 Iter. 14: Coupled cluster CC2 energy : -107.1544712919397426 Iter. 15: Coupled cluster CC2 energy : -107.1544713231127446 Iter. 16: Coupled cluster CC2 energy : -107.1544713440096928 Iter. 17: Coupled cluster CC2 energy : -107.1544713455418787 CC2 energy converged to within 0.10D-07 is -107.154471345542 Final 2-norm of the CC vector function: 6.29182726D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9381999201 Total MP2 energy: -107.1493018296 Total CC2 energy: -107.1544713455 +--------------------------------------------+ ! 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: 1334 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1753064323 4.7703306827 2 0.2269042826 6.1743796123 3 0.2318150880 6.3080094245 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.979164913281494 @@ 1 2 -106.927567062955703 @@ 1 3 -106.922656257567198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2977 % Double Excitation Contribution : 8.7023 % ||T1||/||T2|| : 3.2390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.900103 | | 1 1 | 2 2 | 14 | | -0.277988 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.116705 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.073913 | | 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.085598 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.070872 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | -0.090949 | | 2 1 2 1 | 4 1 1 2 | 28 13 | 391 | 0.061583 | | 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.085598 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.070872 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | -0.090949 | | 3 1 3 1 | 4 1 1 2 | 33 13 | 541 | 0.061583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.191100 Printed all double excitations greater than 0.058999 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2346 % Double Excitation Contribution : 7.7654 % ||T1||/||T2|| : 3.4464 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 | 25 | | 0.641248 | | 2 2 | 2 1 | 26 | | 0.212308 | | 3 3 | 1 1 | 30 | | -0.641248 | | 3 3 | 2 1 | 31 | | -0.212308 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | -0.067171 | | 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | 0.067171 | | 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | -0.069124 | | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.073106 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.074117 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.062055 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.062055 | | 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | 0.069124 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.073106 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.074117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.192078 Printed all double excitations greater than 0.055733 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3605 % Double Excitation Contribution : 9.6395 % ||T1||/||T2|| : 3.0617 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 | 25 | | 0.648260 | | 3 3 | 1 1 | 30 | | 0.648260 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | -0.066128 | | 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | -0.066128 | | 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | -0.070850 | | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.070899 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.073194 | | 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.121429 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.062419 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.062419 | | 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | -0.070850 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.070899 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.073194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.190116 Printed all double excitations greater than 0.062095 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2634 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1739481054 4.7333687287 2 0.2227080928 6.0601954785 3 0.2261731902 6.1544855773 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.980523240137799 @@ 1 2 -106.931763252791555 @@ 1 3 -106.928298155312845 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6175 % Double Excitation Contribution (+/-): 1.2540 % / 2.1285 % ||T1||/||T2|| : 5.3445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.917805 | | 1 1 | 2 2 | 14 | | -0.297750 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.055793 | | 1 1 1 1 | 8 1 2 2 | 20 13 | (-) 203 | -0.038075 | | 2 1 2 1 | 1 1 1 2 | 25 13 | (+) 313 | -0.038977 | | 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.043019 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | -0.043219 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | -0.046271 | | 3 1 3 1 | 1 1 1 2 | 30 13 | (+) 448 | -0.038977 | | 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.043019 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | -0.043219 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | -0.046271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.196588 Printed all double excitations greater than 0.036783 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2797 % Double Excitation Contribution (+/-): 1.2450 % / 1.4753 % ||T1||/||T2|| : 5.9800 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 | 25 | | 0.647695 | | 2 2 | 2 1 | 26 | | 0.234380 | | 3 3 | 1 1 | 30 | | 0.647695 | | 3 3 | 2 1 | 31 | | 0.234380 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.035242 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.054180 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.035242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.197261 Printed all double excitations greater than 0.032987 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.1545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1144 % Double Excitation Contribution (+/-): 0.8203 % / 2.0653 % ||T1||/||T2|| : 5.8013 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 | 25 | | -0.654767 | | 2 2 | 2 1 | 26 | | -0.223204 | | 3 3 | 1 1 | 30 | | 0.654767 | | 3 3 | 2 1 | 31 | | 0.223204 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 2 | 25 16 | (-) 316 | -0.034202 | | 3 1 3 1 | 1 4 1 2 | 30 16 | (-) 451 | 0.034202 | | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.036264 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | 0.060255 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.036264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.197093 Printed all double excitations greater than 0.033974 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1611099705 4.3840253076 2 0.2419159172 6.5828669693 3 0.2527869490 6.8786827914 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.993361375031427 @@ 2 2 -106.912555428346025 @@ 2 3 -106.901684396583462 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9810 % Double Excitation Contribution : 9.0190 % ||T1||/||T2|| : 3.1761 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 | 11 | | 0.896833 | | 1 2 | 2 1 | 12 | | -0.282112 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.101135 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.085414 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.103506 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.067720 | | 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.085317 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.098644 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.071756 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | -0.090418 | | 1 1 2 1 | 3 4 1 2 | 13 16 | 373 | 0.060934 | | 4 1 3 1 | 2 3 1 2 | 24 15 | 360 | -0.065559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.190768 Printed all double excitations greater than 0.060063 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6223 % Double Excitation Contribution : 8.3777 % ||T1||/||T2|| : 3.3070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.900324 | | 2 1 | 2 2 | 7 | | 0.310190 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.091415 | | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.067748 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.090188 | | 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.060975 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.083320 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.064638 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.088384 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.110401 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.073248 | | 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.060967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.191439 Printed all double excitations greater than 0.057889 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0102 % Double Excitation Contribution : 7.9898 % ||T1||/||T2|| : 3.3935 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 | 11 | | 0.246323 | | 1 2 | 2 1 | 12 | | 0.872098 | | 1 2 | 3 1 | 13 | | 0.272894 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | -0.085080 | | 2 1 1 1 | 5 5 2 2 | 10 17 | 394 | -0.064041 | | 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.090287 | | 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.067346 | | 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | -0.098026 | | 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.066726 | | 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.075799 | | 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.057461 | | 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | -0.081927 | | 4 1 3 1 | 1 5 1 2 | 23 17 | 407 | 0.060076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.191844 Printed all double excitations greater than 0.056533 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1608516620 4.3769963747 2 0.2409842870 6.5575160218 3 0.2489936891 6.7754629396 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.993619683570728 @@ 2 2 -106.913487058552604 @@ 2 3 -106.905477656456739 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7130 % Double Excitation Contribution (+/-): 1.0448 % / 2.2422 % ||T1||/||T2|| : 5.4243 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 | 11 | | 0.919091 | | 1 2 | 2 1 | 12 | | -0.304499 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.047440 | | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.039675 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.052868 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (+) 370 | -0.038532 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.043637 | | 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.050223 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.036715 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | -0.042892 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | 0.046300 | | 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | 0.045866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196686 Printed all double excitations greater than 0.036260 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9366 % Double Excitation Contribution (+/-): 0.9935 % / 2.0699 % ||T1||/||T2|| : 5.6252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.917850 | | 2 1 | 2 2 | 7 | | 0.328228 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.040354 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | -0.042083 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.045382 | | 2 1 1 1 | 3 9 2 1 | 8 9 | (+) 200 | -0.038755 | | 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.042346 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.041763 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.044956 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.055092 | | 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | 0.037514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.196913 Printed all double excitations greater than 0.035005 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0711 % Double Excitation Contribution (+/-): 0.9415 % / 1.9875 % ||T1||/||T2|| : 5.7569 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 | 11 | | 0.265535 | | 1 2 | 2 1 | 12 | | 0.878781 | | 1 2 | 3 1 | 13 | | 0.291229 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 2 | 6 17 | (-) 390 | 0.042766 | | 1 1 2 1 | 5 5 1 2 | 15 17 | (-) 399 | 0.041816 | | 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | 0.045485 | | 1 1 2 1 | 10 5 1 2 | 20 17 | (-) 404 | 0.037846 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | -0.036039 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | 0.041020 | | 4 1 3 1 | 2 7 1 2 | 24 19 | (+) 456 | 0.038735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.197049 Printed all double excitations greater than 0.034228 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1611099705 4.3840253076 2 0.2419159172 6.5828669693 3 0.2527869490 6.8786827914 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.993361375031427 @@ 3 2 -106.912555428346025 @@ 3 3 -106.901684396583462 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9810 % Double Excitation Contribution : 9.0190 % ||T1||/||T2|| : 3.1761 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 | 13 | | 0.896833 | | 1 3 | 2 1 | 14 | | -0.282112 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.085317 | | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.071756 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | -0.090418 | | 3 1 1 1 | 4 7 1 2 | 4 19 | 436 | 0.060934 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.101135 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.085414 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.103506 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.067720 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.098644 | | 1 1 3 1 | 8 6 1 2 | 20 18 | 428 | -0.065559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.190768 Printed all double excitations greater than 0.060063 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6223 % Double Excitation Contribution : 8.3777 % ||T1||/||T2|| : 3.3070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.900324 | | 3 1 | 2 2 | 7 | | 0.310190 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.083320 | | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.064638 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.088384 | | 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.060967 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.091415 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.067748 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.090188 | | 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.060975 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.110401 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.073248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.191439 Printed all double excitations greater than 0.057889 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0102 % Double Excitation Contribution : 7.9898 % ||T1||/||T2|| : 3.3935 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 | 13 | | 0.246323 | | 1 3 | 2 1 | 14 | | 0.872098 | | 1 3 | 3 1 | 15 | | 0.272894 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | -0.085080 | | 3 1 1 1 | 1 8 2 2 | 6 20 | 462 | -0.064041 | | 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.075799 | | 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.057461 | | 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | -0.081927 | | 1 1 3 1 | 2 8 1 2 | 14 20 | 470 | 0.060076 | | 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.090287 | | 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.067346 | | 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | -0.098026 | | 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.066726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.191844 Printed all double excitations greater than 0.056533 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1608516620 4.3769963747 2 0.2409842870 6.5575160218 3 0.2489936891 6.7754629396 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.993619683570728 @@ 3 2 -106.913487058552604 @@ 3 3 -106.905477656456725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7130 % Double Excitation Contribution (+/-): 1.0448 % / 2.2422 % ||T1||/||T2|| : 5.4243 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 | 13 | | 0.919091 | | 1 3 | 2 1 | 14 | | -0.304499 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.043637 | | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.036715 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | 0.046300 | | 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.047440 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.039675 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.052868 | | 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.050223 | | 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | 0.045866 | | 4 1 1 2 | 1 7 2 1 | 3 17 | (+) 1043 | 0.038532 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | 0.042892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196686 Printed all double excitations greater than 0.036260 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9366 % Double Excitation Contribution (+/-): 0.9935 % / 2.0699 % ||T1||/||T2|| : 5.6252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.917850 | | 3 1 | 2 2 | 7 | | 0.328228 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.042346 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.044956 | | 3 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.040354 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.042083 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.045382 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.055092 | | 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | 0.037514 | | 4 2 1 1 | 2 3 2 2 | 4 8 | (+) 918 | 0.038755 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | 0.041763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.196913 Printed all double excitations greater than 0.035005 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0711 % Double Excitation Contribution (+/-): 0.9415 % / 1.9875 % ||T1||/||T2|| : 5.7569 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 | 13 | | 0.265535 | | 1 3 | 2 1 | 14 | | 0.878781 | | 1 3 | 3 1 | 15 | | 0.291229 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 8 1 2 | 2 20 | (-) 458 | 0.042766 | | 4 1 2 1 | 1 8 1 2 | 11 20 | (-) 467 | 0.037846 | | 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | 0.041020 | | 1 1 3 1 | 4 8 1 2 | 16 20 | (-) 472 | 0.041816 | | 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | 0.045485 | | 1 1 3 1 | 8 10 1 2 | 20 22 | (+) 524 | 0.038735 | | 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | 0.036039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.197049 Printed all double excitations greater than 0.034228 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1066 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2269050612 6.1744007986 2 0.2285749739 6.2198414354 3 0.3245060685 8.8302593075 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.927566284374507 @@ 4 2 -106.925896371649472 @@ 4 3 -106.829965277076028 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2607 % Double Excitation Contribution : 8.7393 % ||T1||/||T2|| : 3.2315 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 | 10 | | 0.637864 | | 2 3 | 2 1 | 11 | | 0.211189 | | 3 2 | 1 1 | 5 | | 0.637844 | | 3 2 | 2 1 | 6 | | 0.211181 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.072197 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.071902 | | 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | -0.065299 | | 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | -0.066819 | | 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | -0.065296 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.063559 | | 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | -0.066821 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.063561 | | 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.072199 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.071905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.191061 Printed all double excitations greater than 0.059124 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6909 % Double Excitation Contribution : 8.3091 % ||T1||/||T2|| : 3.3219 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 | 10 | | -0.640094 | | 2 3 | 2 1 | 11 | | -0.209573 | | 3 2 | 1 1 | 5 | | 0.640138 | | 3 2 | 2 1 | 6 | | 0.209587 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.064163 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.071644 | | 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | 0.064159 | | 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | -0.067140 | | 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | -0.064163 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.063800 | | 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | 0.067135 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.063796 | | 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | 0.064158 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.071639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.191511 Printed all double excitations greater than 0.057651 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2812 % Double Excitation Contribution : 8.7188 % ||T1||/||T2|| : 3.2357 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 | 10 | | -0.210178 | | 2 3 | 2 1 | 11 | | 0.637801 | | 3 2 | 1 1 | 5 | | -0.210154 | | 3 2 | 2 1 | 6 | | 0.637729 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 2 2 2 | 4 14 | 762 | -0.067642 | | 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | -0.071585 | | 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | -0.063997 | | 2 1 3 1 | 4 2 1 2 | 13 14 | 771 | -0.062520 | | 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | -0.059673 | | 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | -0.064004 | | 3 2 2 2 | 2 2 1 1 | 6 26 | 932 | -0.067649 | | 3 2 2 2 | 2 3 1 1 | 6 27 | 946 | -0.062526 | | 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | -0.059678 | | 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | -0.071593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.191082 Printed all double excitations greater than 0.059055 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2118 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2261733979 6.1544912280 2 0.2280547029 6.2056841413 3 0.3242141705 8.8223163595 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.928297947655338 @@ 4 2 -106.926416642650807 @@ 4 3 -106.830257175052836 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1144 % Double Excitation Contribution (+/-): 0.8203 % / 2.0653 % ||T1||/||T2|| : 5.8013 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 | 10 | | 0.654762 | | 2 3 | 2 1 | 11 | | 0.223198 | | 3 2 | 1 1 | 5 | | 0.654775 | | 3 2 | 2 1 | 6 | | 0.223203 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.036467 | | 2 1 3 1 | 3 11 1 1 | 12 11 | (-) 728 | 0.034205 | | 2 1 3 1 | 5 11 1 2 | 14 23 | (-) 898 | 0.034204 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.036466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.197093 Printed all double excitations greater than 0.033974 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9458 % Double Excitation Contribution (+/-): 0.8447 % / 2.2095 % ||T1||/||T2|| : 5.6340 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 | 10 | | 0.657849 | | 2 3 | 2 1 | 11 | | 0.216289 | | 3 2 | 1 1 | 5 | | -0.657811 | | 3 2 | 2 1 | 6 | | -0.216277 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 12 1 1 | 7 12 | (-) 737 | -0.036505 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.037074 | | 2 1 3 1 | 5 12 1 2 | 14 24 | (-) 912 | 0.036508 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.037076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.196922 Printed all double excitations greater than 0.034952 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7727 % Double Excitation Contribution (+/-): 1.0151 % / 2.2121 % ||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 | 10 | | -0.222200 | | 2 3 | 2 1 | 11 | | 0.653348 | | 3 2 | 1 1 | 5 | | -0.222249 | | 3 2 | 2 1 | 6 | | 0.653501 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | 0.036071 | | 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | 0.036062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.196746 Printed all double excitations greater than 0.035929 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 34 Number of t2 amplitudes : 1300 Total number of amplitudes in ccsd : 1334 Iter. 1: Coupled cluster RSTAR energy : -107.1544713455418787 Iter. 1: Coupled cluster CCSD energy : -107.1452377266732157 Iter. 2: Coupled cluster CCSD energy : -107.1476507783954020 Iter. 3: Coupled cluster CCSD energy : -107.1492761471992452 Iter. 4: Coupled cluster CCSD energy : -107.1490951507922347 Iter. 5: Coupled cluster CCSD energy : -107.1489898829798904 Iter. 6: Coupled cluster CCSD energy : -107.1489430166926127 Iter. 7: Coupled cluster CCSD energy : -107.1489230354909239 Iter. 8: Coupled cluster CCSD energy : -107.1489186737116484 Iter. 9: Coupled cluster CCSD energy : -107.1489201035256968 Iter. 10: Coupled cluster CCSD energy : -107.1489205244651970 Iter. 11: Coupled cluster CCSD energy : -107.1489209362375874 Iter. 12: Coupled cluster CCSD energy : -107.1489209337585606 CCSD energy converged to within 0.10D-07 is -107.148920933759 Final 2-norm of the CC vector function: 3.97276175D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9381999201 Total RSTAR energy: -107.1544713455 Total CCSD energy: -107.1489209338 +--------------------------------------------+ ! 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: 1334 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 0.2164191865 5.8890656330 2 0.2587507706 7.0409666324 3 0.2777976953 7.5592598199 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.932501747306389 @@ 1 2 -106.890170163194810 @@ 1 3 -106.871123238441712 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3116 % Double Excitation Contribution : 4.6884 % ||T1||/||T2|| : 4.5088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.898968 | | 1 1 | 2 2 | 14 | | -0.332723 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.079832 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.069954 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | -0.063605 | | 2 1 2 1 | 4 1 1 2 | 28 13 | 391 | 0.051414 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | -0.063605 | | 3 1 3 1 | 4 1 1 2 | 33 13 | 541 | 0.051414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.195255 Printed all double excitations greater than 0.043306 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2974 % Double Excitation Contribution : 4.7026 % ||T1||/||T2|| : 4.5017 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 | 25 | | 0.635497 | | 2 2 | 2 1 | 26 | | 0.250858 | | 3 3 | 1 1 | 30 | | -0.635497 | | 3 3 | 2 1 | 31 | | -0.250858 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.050560 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.063033 | | 2 2 2 2 | 4 1 1 1 | 28 25 | 403 | 0.047397 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.050560 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.063033 | | 3 3 3 3 | 4 1 1 1 | 33 30 | 558 | -0.047397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.195241 Printed all double excitations greater than 0.043371 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0523 % Double Excitation Contribution : 4.9477 % ||T1||/||T2|| : 4.3831 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 | 25 | | 0.661628 | | 3 3 | 1 1 | 30 | | 0.661628 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.046042 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.059773 | | 2 2 2 2 | 4 1 1 1 | 28 25 | 403 | 0.048591 | | 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.062394 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.045660 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.045660 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.046042 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.059773 | | 3 3 3 3 | 4 1 1 1 | 33 30 | 558 | 0.048591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.194990 Printed all double excitations greater than 0.044487 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2634 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 0.2121573027 5.7730938781 2 0.2505978796 6.8191151853 3 0.2558062498 6.9608421471 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.936763631008816 @@ 1 2 -106.898323054109014 @@ 1 3 -106.893114683940937 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3956 % Double Excitation Contribution (+/-): 0.4893 % / 1.1152 % ||T1||/||T2|| : 7.8311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.896234 | | 1 1 | 2 2 | 14 | | -0.351189 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.035670 | | 1 1 1 1 | 8 1 2 2 | 20 13 | (-) 203 | -0.034806 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | -0.027047 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | -0.031894 | | 2 1 2 1 | 4 1 1 2 | 28 13 | (-) 391 | 0.025724 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | -0.027047 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | -0.031894 | | 3 1 3 1 | 4 1 1 2 | 33 13 | (-) 541 | 0.025724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.198389 Printed all double excitations greater than 0.025333 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5780 % Double Excitation Contribution (+/-): 0.5478 % / 0.8742 % ||T1||/||T2|| : 8.3260 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 | 25 | | 0.626846 | | 2 2 | 2 1 | 26 | | 0.273473 | | 3 3 | 1 1 | 30 | | 0.626846 | | 3 3 | 2 1 | 31 | | 0.273473 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.024611 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.026454 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.024611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.198573 Printed all double excitations greater than 0.023850 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4920 % Double Excitation Contribution (+/-): 0.3439 % / 1.1641 % ||T1||/||T2|| : 8.0817 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 | 25 | | -0.639917 | | 2 2 | 2 1 | 26 | | -0.263959 | | 3 3 | 1 1 | 30 | | 0.639917 | | 3 3 | 2 1 | 31 | | 0.263959 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.025705 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | 0.031042 | | 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | 0.025121 | | 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | 0.025121 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.025705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.198486 Printed all double excitations greater than 0.024560 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 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 0.1989227868 5.4129643806 2 0.2762830621 7.5180445533 3 0.2850112573 7.7555508268 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.949998146926404 @@ 2 2 -106.872637871667948 @@ 2 3 -106.863909676448515 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0481 % Double Excitation Contribution : 4.9519 % ||T1||/||T2|| : 4.3811 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 | 11 | | 0.898716 | | 1 2 | 2 1 | 12 | | -0.331249 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.053934 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.052860 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.081554 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.067032 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.063250 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | -0.064260 | | 1 1 2 1 | 3 4 1 2 | 13 16 | 373 | 0.051427 | | 4 1 3 1 | 2 3 1 2 | 24 15 | 360 | -0.053880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.194985 Printed all double excitations greater than 0.044506 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2620 % Double Excitation Contribution : 4.7380 % ||T1||/||T2|| : 4.4840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.892787 | | 2 1 | 2 2 | 7 | | 0.369566 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.048649 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.064946 | | 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.051303 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.062410 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.074924 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.068534 | | 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.050611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.195205 Printed all double excitations greater than 0.043534 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3338 % Double Excitation Contribution : 4.6662 % ||T1||/||T2|| : 4.5200 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 | 11 | | 0.296798 | | 1 2 | 2 1 | 12 | | 0.853900 | | 1 2 | 3 1 | 13 | | 0.324612 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | -0.053597 | | 2 1 1 1 | 5 5 2 2 | 10 17 | 394 | -0.051946 | | 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.050452 | | 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.045216 | | 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | -0.077018 | | 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.065567 | | 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | -0.057683 | | 4 1 3 1 | 1 5 1 2 | 23 17 | 407 | 0.050235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.195278 Printed all double excitations greater than 0.043203 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 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 0.1966203215 5.3503111127 2 0.2737260954 7.4484659511 3 0.2799399732 7.6175541673 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.952300612225898 @@ 2 2 -106.875194838327729 @@ 2 3 -106.868980960526514 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3731 % Double Excitation Contribution (+/-): 0.4156 % / 1.2113 % ||T1||/||T2|| : 7.7761 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 | 11 | | 0.900841 | | 1 2 | 2 1 | 12 | | -0.362155 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.040183 | | 2 1 1 1 | 3 4 2 2 | 8 16 | (-) 368 | -0.033503 | | 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.031338 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | -0.026977 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | 0.032429 | | 1 1 2 1 | 3 4 1 2 | 13 16 | (-) 373 | -0.025859 | | 4 1 3 1 | 2 3 1 2 | 24 15 | (-) 360 | 0.027028 | | 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | 0.025656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.198366 Printed all double excitations greater than 0.025510 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4611 % Double Excitation Contribution (+/-): 0.4009 % / 1.1381 % ||T1||/||T2|| : 7.9987 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.888771 | | 2 1 | 2 2 | 7 | | 0.389080 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.031392 | | 2 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.025299 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.026249 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.031266 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.036515 | | 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | 0.034289 | | 1 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.025259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.198455 Printed all double excitations greater than 0.024811 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4744 % Double Excitation Contribution (+/-): 0.3845 % / 1.1411 % ||T1||/||T2|| : 8.0341 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 | 11 | | 0.327571 | | 1 2 | 2 1 | 12 | | 0.837659 | | 1 2 | 3 1 | 13 | | 0.338231 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 2 | 6 17 | (-) 390 | 0.026695 | | 2 1 1 1 | 5 5 2 2 | 10 17 | (-) 394 | 0.025603 | | 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | 0.035034 | | 1 1 2 1 | 8 5 1 2 | 18 17 | (-) 402 | -0.031588 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | 0.028665 | | 4 1 3 1 | 1 5 1 2 | 23 17 | (-) 407 | -0.024800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.198469 Printed all double excitations greater than 0.024703 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 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 0.1989227868 5.4129643806 2 0.2762830621 7.5180445533 3 0.2850112573 7.7555508268 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.949998146926404 @@ 3 2 -106.872637871667948 @@ 3 3 -106.863909676448515 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0481 % Double Excitation Contribution : 4.9519 % ||T1||/||T2|| : 4.3811 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 | 13 | | 0.898716 | | 1 3 | 2 1 | 14 | | -0.331249 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | -0.064260 | | 3 1 1 1 | 4 7 1 2 | 4 19 | 436 | 0.051427 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.053934 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.052860 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.081554 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.067032 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.063250 | | 1 1 3 1 | 8 6 1 2 | 20 18 | 428 | -0.053880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.194985 Printed all double excitations greater than 0.044506 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2620 % Double Excitation Contribution : 4.7380 % ||T1||/||T2|| : 4.4840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.892787 | | 3 1 | 2 2 | 7 | | 0.369566 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.062410 | | 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.050611 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.048649 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.064946 | | 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.051303 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.074924 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.068534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.195205 Printed all double excitations greater than 0.043534 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3338 % Double Excitation Contribution : 4.6662 % ||T1||/||T2|| : 4.5200 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 | 13 | | 0.296798 | | 1 3 | 2 1 | 14 | | 0.853900 | | 1 3 | 3 1 | 15 | | 0.324612 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | -0.053597 | | 3 1 1 1 | 1 8 2 2 | 6 20 | 462 | -0.051946 | | 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | -0.057683 | | 1 1 3 1 | 2 8 1 2 | 14 20 | 470 | 0.050235 | | 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.050452 | | 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.045216 | | 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | -0.077018 | | 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.065567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.195278 Printed all double excitations greater than 0.043203 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 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 0.1966203215 5.3503111127 2 0.2737260954 7.4484659511 3 0.2799399732 7.6175541673 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.952300612225898 @@ 3 2 -106.875194838327729 @@ 3 3 -106.868980960526514 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3731 % Double Excitation Contribution (+/-): 0.4156 % / 1.2113 % ||T1||/||T2|| : 7.7761 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 | 13 | | 0.900841 | | 1 3 | 2 1 | 14 | | -0.362155 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | 0.032429 | | 3 1 1 1 | 4 7 1 2 | 4 19 | (-) 436 | -0.025859 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.040183 | | 3 1 1 1 | 4 7 2 2 | 9 19 | (-) 441 | -0.033503 | | 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.031338 | | 1 1 3 1 | 8 6 1 2 | 20 18 | (-) 428 | 0.027028 | | 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | 0.025656 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | 0.026977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.198366 Printed all double excitations greater than 0.025510 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4611 % Double Excitation Contribution (+/-): 0.4009 % / 1.1381 % ||T1||/||T2|| : 7.9987 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.888771 | | 3 1 | 2 2 | 7 | | 0.389080 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.031266 | | 3 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.025259 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.031392 | | 4 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.025299 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.036515 | | 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | 0.034289 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | 0.026249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.198455 Printed all double excitations greater than 0.024811 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4744 % Double Excitation Contribution (+/-): 0.3845 % / 1.1411 % ||T1||/||T2|| : 8.0341 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 | 13 | | 0.327571 | | 1 3 | 2 1 | 14 | | 0.837659 | | 1 3 | 3 1 | 15 | | 0.338231 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 8 1 2 | 2 20 | (-) 458 | 0.026695 | | 3 1 1 1 | 1 8 2 2 | 6 20 | (-) 462 | 0.025603 | | 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | 0.028665 | | 1 1 3 1 | 2 8 1 2 | 14 20 | (-) 470 | -0.024800 | | 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | 0.035034 | | 1 1 3 1 | 7 8 1 2 | 19 20 | (-) 475 | -0.031588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.198469 Printed all double excitations greater than 0.024703 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1066 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 0.2587504214 7.0409571314 2 0.2600131181 7.0753168559 3 0.3605751283 9.8117483541 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.890170512350537 @@ 4 2 -106.888907815670805 @@ 4 3 -106.788345805409378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9500 % Double Excitation Contribution : 5.0500 % ||T1||/||T2|| : 4.3361 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 | 10 | | 0.634340 | | 2 3 | 2 1 | 11 | | 0.250394 | | 3 2 | 1 1 | 5 | | 0.634340 | | 3 2 | 2 1 | 6 | | 0.250394 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.057099 | | 2 1 3 1 | 1 12 1 1 | 10 12 | 740 | 0.046946 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.046469 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.046469 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.057099 | | 4 2 1 2 | 1 1 2 1 | 3 25 | 915 | 0.046946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.194885 Printed all double excitations greater than 0.044944 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2246 % Double Excitation Contribution : 4.7754 % ||T1||/||T2|| : 4.4655 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 | 10 | | -0.635642 | | 2 3 | 2 1 | 11 | | -0.250006 | | 3 2 | 1 1 | 5 | | 0.635643 | | 3 2 | 2 1 | 6 | | 0.250006 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.056241 | | 2 1 3 1 | 1 12 1 1 | 10 12 | 740 | 0.046770 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.046242 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.046242 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.056241 | | 4 2 1 2 | 1 1 2 1 | 3 25 | 915 | -0.046770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.195166 Printed all double excitations greater than 0.043705 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0981 % Double Excitation Contribution : 4.9019 % ||T1||/||T2|| : 4.4046 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 | 10 | | -0.263828 | | 2 3 | 2 1 | 11 | | 0.630399 | | 3 2 | 1 1 | 5 | | -0.263817 | | 3 2 | 2 1 | 6 | | 0.630373 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 2 2 2 | 4 14 | 762 | -0.044330 | | 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | -0.057120 | | 4 1 1 1 | 2 3 1 2 | 2 15 | 774 | 0.046190 | | 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | -0.046833 | | 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | -0.046835 | | 3 2 2 2 | 2 2 1 1 | 6 26 | 932 | -0.044332 | | 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | -0.057123 | | 3 2 2 2 | 5 3 1 1 | 9 27 | 949 | 0.046192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 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: 2118 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 0.2558014004 6.9607101877 2 0.2595094062 7.0616101576 3 0.3595217683 9.7830849703 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.893119533358103 @@ 4 2 -106.889411527581274 @@ 4 3 -106.789399165411638 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4919 % Double Excitation Contribution (+/-): 0.3439 % / 1.1642 % ||T1||/||T2|| : 8.0815 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 | 10 | | 0.639912 | | 2 3 | 2 1 | 11 | | 0.263965 | | 3 2 | 1 1 | 5 | | 0.639913 | | 3 2 | 2 1 | 6 | | 0.263965 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.028183 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.028183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198486 Printed all double excitations greater than 0.024561 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4135 % Double Excitation Contribution (+/-): 0.3533 % / 1.2331 % ||T1||/||T2|| : 7.8762 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 | 10 | | 0.645657 | | 2 3 | 2 1 | 11 | | 0.254911 | | 3 2 | 1 1 | 5 | | -0.645657 | | 3 2 | 2 1 | 6 | | -0.254911 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.028921 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.028921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198407 Printed all double excitations greater than 0.025191 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3728 % Double Excitation Contribution (+/-): 0.4093 % / 1.2178 % ||T1||/||T2|| : 7.7754 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 | 10 | | -0.280070 | | 2 3 | 2 1 | 11 | | 0.634501 | | 3 2 | 1 1 | 5 | | -0.280072 | | 3 2 | 2 1 | 6 | | 0.634507 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | 0.028064 | | 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | 0.028064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198366 Printed all double excitations greater than 0.025512 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 34 Number of t2 amplitudes : 1300 Total number of amplitudes in ccsd : 1334 Iter. 1: Coupled cluster RSTAR energy : -107.1489209337585606 Iter. 1: Coupled cluster CC3 energy : -107.1533766977842390 Iter. 2: Coupled cluster CC3 energy : -107.1527777805106751 Iter. 3: Coupled cluster CC3 energy : -107.1529464765440878 Iter. 4: Coupled cluster CC3 energy : -107.1530183149290423 Iter. 5: Coupled cluster CC3 energy : -107.1530394648869446 Iter. 6: Coupled cluster CC3 energy : -107.1530382312226237 Iter. 7: Coupled cluster CC3 energy : -107.1530377022857579 Iter. 8: Coupled cluster CC3 energy : -107.1530377279194113 Iter. 9: Coupled cluster CC3 energy : -107.1530376629267209 Iter. 10: Coupled cluster CC3 energy : -107.1530377515026942 Iter. 11: Coupled cluster CC3 energy : -107.1530377639454485 Iter. 12: Coupled cluster CC3 energy : -107.1530377475828715 Iter. 13: Coupled cluster CC3 energy : -107.1530377466467030 CC3 energy converged to within 0.10D-07 is -107.153037746647 Final 2-norm of the CC vector function: 1.78805072D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9381999201 Total RSTAR energy: -107.1489209338 Total CC3 energy: -107.1530377466 +--------------------------------------------+ ! 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: 1334 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= 0.277798 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2114182327 5.7529827580 2 0.2579761404 7.0198878747 3 0.2709470502 7.3728442847 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.941619513981777 @@ 1 2 -106.895061606200798 @@ 1 3 -106.882090696403068 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7559 % Double Excitation Contribution : 10.2441 % ||T1||/||T2|| : 2.9600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.876093 | | 1 1 | 2 2 | 14 | | -0.312585 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.125761 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.069066 | | 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.091742 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.081354 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | -0.102779 | | 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.091742 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.081354 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | -0.102779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.189479 Printed all double excitations greater than 0.064013 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4505 % Double Excitation Contribution : 8.5495 % ||T1||/||T2|| : 3.2706 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 | 25 | | 0.620807 | | 2 2 | 2 1 | 26 | | 0.250219 | | 3 3 | 1 1 | 30 | | -0.620807 | | 3 3 | 2 1 | 31 | | -0.250219 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | -0.069579 | | 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | 0.069579 | | 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | -0.063488 | | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.081384 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.085510 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.062475 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.062475 | | 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | 0.063488 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.081384 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.085510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.191260 Printed all double excitations greater than 0.058479 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7406 % Double Excitation Contribution : 11.2594 % ||T1||/||T2|| : 2.8074 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 | 25 | | 0.634954 | | 3 3 | 1 1 | 30 | | 0.634954 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | -0.069207 | | 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | -0.069207 | | 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | -0.068041 | | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.080718 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.084545 | | 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.128847 | | 3 2 3 2 | 2 1 1 1 | 31 25 | 490 | -0.074501 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.072557 | | 3 2 3 2 | 1 2 1 1 | 30 26 | 461 | -0.074501 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.072557 | | 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | -0.068041 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.080718 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.084545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.188404 Printed all double excitations greater than 0.067110 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= 0.270947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211467 5.754304 2 0.257998 7.020492 3 0.271007 7.374487 Converged root to diff. -0.000060 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.882030323850174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7998 % Double Excitation Contribution : 10.2002 % ||T1||/||T2|| : 2.9671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.876305 | | 1 1 | 2 2 | 14 | | -0.312651 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.125498 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.069093 | | 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.091366 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.081090 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | -0.102570 | | 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.091366 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.081090 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | -0.102570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.189526 Printed all double excitations greater than 0.063875 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4743 % Double Excitation Contribution : 8.5257 % ||T1||/||T2|| : 3.2756 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 | 25 | | 0.620878 | | 2 2 | 2 1 | 26 | | 0.250275 | | 3 3 | 1 1 | 30 | | -0.620878 | | 3 3 | 2 1 | 31 | | -0.250275 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | -0.069436 | | 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | 0.069436 | | 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | -0.063330 | | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.081216 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.085410 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.062364 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.062364 | | 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | 0.063330 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.081216 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.085410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.191284 Printed all double excitations greater than 0.058398 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7904 % Double Excitation Contribution : 11.2096 % ||T1||/||T2|| : 2.8144 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 | 25 | | 0.635133 | | 3 3 | 1 1 | 30 | | 0.635133 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | -0.069025 | | 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | -0.069025 | | 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | -0.067841 | | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.080507 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.084419 | | 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.128362 | | 3 2 3 2 | 2 1 1 1 | 31 25 | 490 | -0.074253 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.072415 | | 3 2 3 2 | 1 2 1 1 | 30 26 | 461 | -0.074253 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.072415 | | 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | -0.067841 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.080507 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.084419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.188457 Printed all double excitations greater than 0.066961 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= 0.257998 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211567 5.757039 2 0.258038 7.021579 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 -106.894999473335332 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8802 % Double Excitation Contribution : 10.1198 % ||T1||/||T2|| : 2.9802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.876686 | | 1 1 | 2 2 | 14 | | -0.312851 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.125020 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.069152 | | 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.090682 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.080591 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | -0.102177 | | 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.090682 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.080591 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | -0.102177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.189610 Printed all double excitations greater than 0.063623 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5184 % Double Excitation Contribution : 8.4816 % ||T1||/||T2|| : 3.2848 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 | 25 | | 0.621031 | | 2 2 | 2 1 | 26 | | 0.250326 | | 3 3 | 1 1 | 30 | | -0.621031 | | 3 3 | 2 1 | 31 | | -0.250326 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | -0.069168 | | 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | 0.069168 | | 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | -0.063039 | | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.080908 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.085224 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.062164 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.062164 | | 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | 0.063039 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.080908 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.085224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.191331 Printed all double excitations greater than 0.058246 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.211567 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211893 5.765896 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.211893 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211892 5.765865 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 -106.941146110315387 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1523 % Double Excitation Contribution : 9.8477 % ||T1||/||T2|| : 3.0257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.877740 | | 1 1 | 2 2 | 14 | | -0.314068 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.123346 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.069305 | | 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.088319 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.078883 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | -0.100810 | | 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.088319 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.078883 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | -0.100810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.189897 Printed all double excitations greater than 0.062762 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2634 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= 0.255806 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2089391176 5.6855226065 2 0.2518850249 6.8541401896 3 0.2562356655 6.9725271421 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.944098629009929 @@ 1 2 -106.901152721735883 @@ 1 3 -106.896802081150298 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0587 % Double Excitation Contribution (+/-): 1.5021 % / 2.4392 % ||T1||/||T2|| : 4.9368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.893582 | | 1 1 | 2 2 | 14 | | -0.335546 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.056950 | | 2 1 2 1 | 1 1 1 2 | 25 13 | (+) 313 | -0.044662 | | 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.045469 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.040394 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | -0.047362 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | -0.051862 | | 3 1 3 1 | 1 1 1 2 | 30 13 | (+) 448 | -0.044662 | | 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.045469 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.040394 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | -0.047362 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | -0.051862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.196019 Printed all double excitations greater than 0.039705 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1067 % Double Excitation Contribution (+/-): 1.4047 % / 1.4886 % ||T1||/||T2|| : 5.7933 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 | 25 | | 0.624575 | | 2 2 | 2 1 | 26 | | 0.273059 | | 3 3 | 1 1 | 30 | | 0.624575 | | 3 3 | 2 1 | 31 | | 0.273059 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.034949 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.056018 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | -0.035333 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | -0.035333 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.034949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.197085 Printed all double excitations greater than 0.034019 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9525 % Double Excitation Contribution (+/-): 0.7330 % / 2.3145 % ||T1||/||T2|| : 5.6404 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 | 25 | | -0.634386 | | 2 2 | 2 1 | 26 | | -0.264017 | | 3 3 | 1 1 | 30 | | 0.634386 | | 3 3 | 2 1 | 31 | | 0.264017 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 2 | 25 16 | (-) 316 | -0.035265 | | 3 1 3 1 | 1 4 1 2 | 30 16 | (-) 451 | 0.035265 | | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.036374 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | 0.060103 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (-) 490 | 0.037971 | | 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | 0.037595 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (-) 461 | 0.037971 | | 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | 0.037595 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.036374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.196929 Printed all double excitations greater than 0.034914 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= 0.256236 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208943 5.685637 2 0.251888 6.854235 3 0.256239 6.972621 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 -106.896798636953463 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0587 % Double Excitation Contribution (+/-): 1.5021 % / 2.4392 % ||T1||/||T2|| : 4.9368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.893582 | | 1 1 | 2 2 | 14 | | -0.335546 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.056950 | | 2 1 2 1 | 1 1 1 2 | 25 13 | (+) 313 | -0.044662 | | 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.045469 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.040394 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | -0.047362 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | -0.051862 | | 3 1 3 1 | 1 1 1 2 | 30 13 | (+) 448 | -0.044662 | | 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.045469 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.040394 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | -0.047362 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | -0.051862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.196019 Printed all double excitations greater than 0.039705 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1067 % Double Excitation Contribution (+/-): 1.4047 % / 1.4886 % ||T1||/||T2|| : 5.7933 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 | 25 | | 0.624575 | | 2 2 | 2 1 | 26 | | 0.273059 | | 3 3 | 1 1 | 30 | | 0.624575 | | 3 3 | 2 1 | 31 | | 0.273059 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.034949 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.056018 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | -0.035333 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | -0.035333 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.034949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.197085 Printed all double excitations greater than 0.034019 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9525 % Double Excitation Contribution (+/-): 0.7330 % / 2.3145 % ||T1||/||T2|| : 5.6404 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 | 25 | | -0.634386 | | 2 2 | 2 1 | 26 | | -0.264017 | | 3 3 | 1 1 | 30 | | 0.634386 | | 3 3 | 2 1 | 31 | | 0.264017 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 2 | 25 16 | (-) 316 | -0.035265 | | 3 1 3 1 | 1 4 1 2 | 30 16 | (-) 451 | 0.035265 | | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.036374 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | 0.060103 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (-) 490 | 0.037971 | | 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | 0.037595 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (-) 461 | 0.037971 | | 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | 0.037595 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.036374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.196929 Printed all double excitations greater than 0.034914 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= 0.251888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208971 5.686387 2 0.251896 6.854446 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 -106.901141484657501 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0692 % Double Excitation Contribution (+/-): 1.4977 % / 2.4331 % ||T1||/||T2|| : 4.9437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.893638 | | 1 1 | 2 2 | 14 | | -0.335544 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.056868 | | 2 1 2 1 | 1 1 1 2 | 25 13 | (+) 313 | -0.044563 | | 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.045369 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.040323 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | -0.047304 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | -0.051802 | | 3 1 3 1 | 1 1 1 2 | 30 13 | (+) 448 | -0.044563 | | 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.045369 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.040323 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | -0.047304 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | -0.051802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.196030 Printed all double excitations greater than 0.039652 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1122 % Double Excitation Contribution (+/-): 1.4016 % / 1.4863 % ||T1||/||T2|| : 5.7990 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 | 25 | | 0.624600 | | 2 2 | 2 1 | 26 | | 0.273047 | | 3 3 | 1 1 | 30 | | 0.624600 | | 3 3 | 2 1 | 31 | | 0.273047 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.034916 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.055918 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | -0.035282 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | -0.035282 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.034916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.197091 Printed all double excitations greater than 0.033987 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.208971 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209197 5.692535 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209199 5.692593 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 -106.943838785070028 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1839 % Double Excitation Contribution (+/-): 1.4431 % / 2.3730 % ||T1||/||T2|| : 5.0204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.893911 | | 1 1 | 2 2 | 14 | | -0.336228 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.056139 | | 2 1 2 1 | 1 1 1 2 | 25 13 | (+) 313 | -0.043346 | | 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.044301 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.039543 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | -0.046601 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | -0.051149 | | 3 1 3 1 | 1 1 1 2 | 30 13 | (+) 448 | -0.043346 | | 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.044301 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.039543 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | -0.046601 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | -0.051149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.196147 Printed all double excitations greater than 0.039070 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 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= 0.285011 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1954072308 5.3173012349 2 0.2745469884 7.4708035844 3 0.2852827013 7.7629371945 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.957630515838247 @@ 2 2 -106.878490758270772 @@ 2 3 -106.867755045310048 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7258 % Double Excitation Contribution : 10.2742 % ||T1||/||T2|| : 2.9552 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 | 11 | | 0.874500 | | 1 2 | 2 1 | 12 | | -0.315206 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.096375 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.088265 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.116998 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.065860 | | 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.091030 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.107069 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.081482 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | -0.102150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.189447 Printed all double excitations greater than 0.064107 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6964 % Double Excitation Contribution : 9.3036 % ||T1||/||T2|| : 3.1223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.868617 | | 2 1 | 2 2 | 7 | | 0.367132 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.088628 | | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.076072 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.097779 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.084926 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.073952 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.095796 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.111600 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.068138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.190469 Printed all double excitations greater than 0.061004 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9818 % Double Excitation Contribution : 9.0182 % ||T1||/||T2|| : 3.1763 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 | 11 | | 0.278444 | | 1 2 | 2 1 | 12 | | 0.837718 | | 1 2 | 3 1 | 13 | | 0.314011 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | -0.087395 | | 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.086914 | | 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.075110 | | 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | -0.105975 | | 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.064932 | | 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.078073 | | 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.066747 | | 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | -0.087351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.190769 Printed all double excitations greater than 0.060061 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= 0.285283 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195406 5.317260 2 0.274546 7.470780 3 0.285282 7.762922 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 -106.867755600748879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7258 % Double Excitation Contribution : 10.2742 % ||T1||/||T2|| : 2.9552 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 | 11 | | 0.874501 | | 1 2 | 2 1 | 12 | | -0.315204 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.096375 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.088265 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.116998 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.065860 | | 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.091030 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.107070 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.081482 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | -0.102150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.189447 Printed all double excitations greater than 0.064107 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6964 % Double Excitation Contribution : 9.3036 % ||T1||/||T2|| : 3.1223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.868617 | | 2 1 | 2 2 | 7 | | 0.367132 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.088628 | | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.076072 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.097779 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.084926 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.073952 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.095796 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.111600 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.068138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.190469 Printed all double excitations greater than 0.061004 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9818 % Double Excitation Contribution : 9.0182 % ||T1||/||T2|| : 3.1763 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 | 11 | | 0.278442 | | 1 2 | 2 1 | 12 | | 0.837719 | | 1 2 | 3 1 | 13 | | 0.314011 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | -0.087395 | | 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.086914 | | 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.075110 | | 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | -0.105975 | | 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.064932 | | 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.078073 | | 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.066747 | | 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | -0.087351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.190769 Printed all double excitations greater than 0.060061 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= 0.274546 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195469 5.318970 2 0.274587 7.471891 Converged root to diff. -0.000041 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.878450801911086 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7847 % Double Excitation Contribution : 10.2153 % ||T1||/||T2|| : 2.9647 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 | 11 | | 0.874795 | | 1 2 | 2 1 | 12 | | -0.315303 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.095949 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.087947 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.116729 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.065900 | | 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.090511 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.106685 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.081104 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | -0.101855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.189510 Printed all double excitations greater than 0.063923 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7429 % Double Excitation Contribution : 9.2571 % ||T1||/||T2|| : 3.1309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.868857 | | 2 1 | 2 2 | 7 | | 0.367193 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.088239 | | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.075771 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.097538 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.084494 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.073634 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.095550 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.111311 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.068159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.190518 Printed all double excitations greater than 0.060851 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.195469 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195912 5.331038 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.195912 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195910 5.330990 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 -106.957127470079499 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1913 % Double Excitation Contribution : 9.8087 % ||T1||/||T2|| : 3.0323 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 | 11 | | 0.876629 | | 1 2 | 2 1 | 12 | | -0.316506 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.092967 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.085751 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.114868 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.066133 | | 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.086821 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.103985 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.078397 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | -0.099691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.189938 Printed all double excitations greater than 0.062638 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 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= 0.279940 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1941483786 5.2830461228 2 0.2729668021 7.4278045275 3 0.2807977757 7.6408961592 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.958889368085849 @@ 2 2 -106.880070944583508 @@ 2 3 -106.872239970970412 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2216 % Double Excitation Contribution (+/-): 1.1325 % / 2.6459 % ||T1||/||T2|| : 5.0464 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 | 11 | | 0.895924 | | 1 2 | 2 1 | 12 | | -0.345466 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.048120 | | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.044054 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.059081 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (+) 370 | -0.043975 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.046522 | | 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.054339 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.041712 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | -0.047006 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | 0.052266 | | 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | 0.047926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.196185 Printed all double excitations greater than 0.038876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6677 % Double Excitation Contribution (+/-): 0.9969 % / 2.3354 % ||T1||/||T2|| : 5.3861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.884274 | | 2 1 | 2 2 | 7 | | 0.389773 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.041175 | | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.036640 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | -0.040770 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.048622 | | 2 1 1 1 | 3 9 2 1 | 8 9 | (+) 200 | -0.041015 | | 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.042995 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.037481 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.043962 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.048663 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.056222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.196640 Printed all double excitations greater than 0.036509 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7491 % Double Excitation Contribution (+/-): 0.9711 % / 2.2797 % ||T1||/||T2|| : 5.4554 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 | 11 | | 0.306293 | | 1 2 | 2 1 | 12 | | 0.840182 | | 1 2 | 3 1 | 13 | | 0.332549 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 2 | 6 17 | (-) 390 | 0.044093 | | 1 1 2 1 | 5 5 1 2 | 15 17 | (-) 399 | 0.040559 | | 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | 0.036786 | | 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | 0.049829 | | 1 1 2 1 | 10 5 1 2 | 20 17 | (-) 404 | 0.039222 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | -0.036777 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | 0.044038 | | 4 1 3 1 | 2 7 1 2 | 24 19 | (+) 456 | 0.038589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.196722 Printed all double excitations greater than 0.036060 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= 0.280798 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194156 5.283266 2 0.272974 7.428007 3 0.280805 7.641101 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 -106.872232448094266 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2216 % Double Excitation Contribution (+/-): 1.1325 % / 2.6459 % ||T1||/||T2|| : 5.0464 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 | 11 | | 0.895923 | | 1 2 | 2 1 | 12 | | -0.345469 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.048120 | | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.044054 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.059081 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (+) 370 | -0.043975 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.046522 | | 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.054339 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.041712 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | -0.047006 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | 0.052266 | | 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | 0.047926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.196185 Printed all double excitations greater than 0.038876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6677 % Double Excitation Contribution (+/-): 0.9969 % / 2.3354 % ||T1||/||T2|| : 5.3861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.884274 | | 2 1 | 2 2 | 7 | | 0.389773 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.041175 | | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.036640 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | -0.040770 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.048622 | | 2 1 1 1 | 3 9 2 1 | 8 9 | (+) 200 | -0.041015 | | 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.042995 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.037481 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.043962 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.048663 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.056222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.196640 Printed all double excitations greater than 0.036509 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7491 % Double Excitation Contribution (+/-): 0.9711 % / 2.2797 % ||T1||/||T2|| : 5.4554 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 | 11 | | 0.306298 | | 1 2 | 2 1 | 12 | | 0.840180 | | 1 2 | 3 1 | 13 | | 0.332550 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 2 | 6 17 | (-) 390 | 0.044093 | | 1 1 2 1 | 5 5 1 2 | 15 17 | (-) 399 | 0.040558 | | 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | 0.036786 | | 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | 0.049829 | | 1 1 2 1 | 10 5 1 2 | 20 17 | (-) 404 | 0.039221 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | -0.036777 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | 0.044038 | | 4 1 3 1 | 2 7 1 2 | 24 19 | (+) 456 | 0.038589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.196722 Printed all double excitations greater than 0.036060 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= 0.272974 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194184 5.284024 2 0.272992 7.428486 Converged root to diff. -0.000018 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.880045888419545 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2389 % Double Excitation Contribution (+/-): 1.1264 % / 2.6347 % ||T1||/||T2|| : 5.0584 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 | 11 | | 0.896001 | | 1 2 | 2 1 | 12 | | -0.345507 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.047961 | | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.043932 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.058985 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (+) 370 | -0.043774 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.046340 | | 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.054201 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.041578 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | -0.046896 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | 0.052159 | | 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | 0.047784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.196203 Printed all double excitations greater than 0.038787 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6810 % Double Excitation Contribution (+/-): 0.9922 % / 2.3267 % ||T1||/||T2|| : 5.3972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.884386 | | 2 1 | 2 2 | 7 | | 0.389676 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.041024 | | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.036530 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | -0.040680 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.048543 | | 2 1 1 1 | 3 9 2 1 | 8 9 | (+) 200 | -0.040854 | | 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.042847 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.037366 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.043874 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.048576 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.056122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.196653 Printed all double excitations greater than 0.036436 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.194184 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194569 5.294478 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.194569 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194572 5.294571 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 -106.958465831698945 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4181 % Double Excitation Contribution (+/-): 1.0625 % / 2.5194 % ||T1||/||T2|| : 5.1883 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 | 11 | | 0.896509 | | 1 2 | 2 1 | 12 | | -0.346603 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.046287 | | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.042663 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.057945 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (+) 370 | -0.041643 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.044455 | | 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.052727 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.040187 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | -0.045663 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | 0.051009 | | 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | 0.046322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.196385 Printed all double excitations greater than 0.037852 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 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= 0.285011 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1954072308 5.3173012349 2 0.2745469884 7.4708035844 3 0.2852827013 7.7629371945 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.957630515838247 @@ 3 2 -106.878490758270772 @@ 3 3 -106.867755045310034 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7258 % Double Excitation Contribution : 10.2742 % ||T1||/||T2|| : 2.9552 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 | 13 | | 0.874500 | | 1 3 | 2 1 | 14 | | -0.315206 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.091030 | | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.081482 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | -0.102150 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.096375 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.088265 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.116998 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.065860 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.107069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.189447 Printed all double excitations greater than 0.064107 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6964 % Double Excitation Contribution : 9.3036 % ||T1||/||T2|| : 3.1223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.868617 | | 3 1 | 2 2 | 7 | | 0.367132 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.084926 | | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.073952 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.095796 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.088628 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.076072 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.097779 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.111600 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.068138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.190469 Printed all double excitations greater than 0.061004 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9818 % Double Excitation Contribution : 9.0182 % ||T1||/||T2|| : 3.1763 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 | 13 | | 0.278444 | | 1 3 | 2 1 | 14 | | 0.837718 | | 1 3 | 3 1 | 15 | | 0.314011 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | -0.087395 | | 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.078073 | | 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.066747 | | 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | -0.087351 | | 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.086914 | | 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.075110 | | 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | -0.105975 | | 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.064932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.190769 Printed all double excitations greater than 0.060061 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= 0.285283 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195406 5.317260 2 0.274546 7.470780 3 0.285282 7.762922 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 -106.867755600748865 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7258 % Double Excitation Contribution : 10.2742 % ||T1||/||T2|| : 2.9552 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 | 13 | | 0.874501 | | 1 3 | 2 1 | 14 | | -0.315204 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.091030 | | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.081482 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | -0.102150 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.096375 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.088265 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.116998 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.065860 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.107070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.189447 Printed all double excitations greater than 0.064107 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6964 % Double Excitation Contribution : 9.3036 % ||T1||/||T2|| : 3.1223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.868617 | | 3 1 | 2 2 | 7 | | 0.367132 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.084926 | | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.073952 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.095796 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.088628 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.076072 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.097779 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.111600 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.068138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.190469 Printed all double excitations greater than 0.061004 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9818 % Double Excitation Contribution : 9.0182 % ||T1||/||T2|| : 3.1763 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 | 13 | | 0.278442 | | 1 3 | 2 1 | 14 | | 0.837719 | | 1 3 | 3 1 | 15 | | 0.314011 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | -0.087395 | | 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.078073 | | 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.066747 | | 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | -0.087351 | | 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.086914 | | 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.075110 | | 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | -0.105975 | | 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.064932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.190769 Printed all double excitations greater than 0.060061 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= 0.274546 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195469 5.318970 2 0.274587 7.471891 Converged root to diff. -0.000041 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.878450801911086 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7847 % Double Excitation Contribution : 10.2153 % ||T1||/||T2|| : 2.9647 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 | 13 | | 0.874795 | | 1 3 | 2 1 | 14 | | -0.315303 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.090511 | | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.081104 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | -0.101855 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.095949 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.087947 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.116729 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.065900 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.106685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.189510 Printed all double excitations greater than 0.063923 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7429 % Double Excitation Contribution : 9.2571 % ||T1||/||T2|| : 3.1309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.868857 | | 3 1 | 2 2 | 7 | | 0.367193 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.084494 | | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.073634 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.095550 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.088239 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.075771 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.097538 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.111311 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.068159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.190518 Printed all double excitations greater than 0.060851 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.195469 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195912 5.331038 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.195912 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195910 5.330990 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 -106.957127470079499 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1913 % Double Excitation Contribution : 9.8087 % ||T1||/||T2|| : 3.0323 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 | 13 | | 0.876629 | | 1 3 | 2 1 | 14 | | -0.316506 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.086821 | | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.078397 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | -0.099691 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.092967 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.085751 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.114868 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.066133 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.103985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.189938 Printed all double excitations greater than 0.062638 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 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= 0.279940 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1941483786 5.2830461228 2 0.2729668021 7.4278045275 3 0.2807977757 7.6408961592 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.958889368085849 @@ 3 2 -106.880070944583508 @@ 3 3 -106.872239970970412 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2216 % Double Excitation Contribution (+/-): 1.1325 % / 2.6459 % ||T1||/||T2|| : 5.0464 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 | 13 | | 0.895924 | | 1 3 | 2 1 | 14 | | -0.345466 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.046522 | | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.041712 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | 0.052266 | | 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.048120 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.044054 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.059081 | | 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.054339 | | 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | 0.047926 | | 4 1 1 2 | 1 7 2 1 | 3 17 | (+) 1043 | 0.043975 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | 0.047006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.196185 Printed all double excitations greater than 0.038876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6677 % Double Excitation Contribution (+/-): 0.9969 % / 2.3354 % ||T1||/||T2|| : 5.3861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.884274 | | 3 1 | 2 2 | 7 | | 0.389773 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.042995 | | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.037481 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.048663 | | 3 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.041175 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.036640 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.040770 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.048622 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.056222 | | 4 2 1 1 | 2 3 2 2 | 4 8 | (+) 918 | 0.041015 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | 0.043962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.196640 Printed all double excitations greater than 0.036509 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7491 % Double Excitation Contribution (+/-): 0.9711 % / 2.2797 % ||T1||/||T2|| : 5.4554 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 | 13 | | 0.306293 | | 1 3 | 2 1 | 14 | | 0.840182 | | 1 3 | 3 1 | 15 | | 0.332549 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 8 1 2 | 2 20 | (-) 458 | 0.044093 | | 4 1 2 1 | 1 8 1 2 | 11 20 | (-) 467 | 0.039222 | | 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | 0.044038 | | 1 1 3 1 | 4 8 1 2 | 16 20 | (-) 472 | 0.040559 | | 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | 0.036786 | | 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | 0.049829 | | 1 1 3 1 | 8 10 1 2 | 20 22 | (+) 524 | 0.038589 | | 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | 0.036777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.196722 Printed all double excitations greater than 0.036060 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= 0.280798 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194156 5.283266 2 0.272974 7.428007 3 0.280805 7.641101 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 -106.872232448094266 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2216 % Double Excitation Contribution (+/-): 1.1325 % / 2.6459 % ||T1||/||T2|| : 5.0464 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 | 13 | | 0.895923 | | 1 3 | 2 1 | 14 | | -0.345469 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.046522 | | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.041712 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | 0.052266 | | 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.048120 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.044054 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.059081 | | 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.054339 | | 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | 0.047926 | | 4 1 1 2 | 1 7 2 1 | 3 17 | (+) 1043 | 0.043975 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | 0.047006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.196185 Printed all double excitations greater than 0.038876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6677 % Double Excitation Contribution (+/-): 0.9969 % / 2.3354 % ||T1||/||T2|| : 5.3861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.884274 | | 3 1 | 2 2 | 7 | | 0.389773 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.042995 | | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.037481 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.048663 | | 3 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.041175 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.036640 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.040770 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.048622 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.056222 | | 4 2 1 1 | 2 3 2 2 | 4 8 | (+) 918 | 0.041015 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | 0.043962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.196640 Printed all double excitations greater than 0.036509 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7491 % Double Excitation Contribution (+/-): 0.9711 % / 2.2797 % ||T1||/||T2|| : 5.4554 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 | 13 | | 0.306298 | | 1 3 | 2 1 | 14 | | 0.840180 | | 1 3 | 3 1 | 15 | | 0.332550 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 8 1 2 | 2 20 | (-) 458 | 0.044093 | | 4 1 2 1 | 1 8 1 2 | 11 20 | (-) 467 | 0.039221 | | 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | 0.044038 | | 1 1 3 1 | 4 8 1 2 | 16 20 | (-) 472 | 0.040558 | | 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | 0.036786 | | 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | 0.049829 | | 1 1 3 1 | 8 10 1 2 | 20 22 | (+) 524 | 0.038589 | | 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | 0.036777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.196722 Printed all double excitations greater than 0.036060 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= 0.272974 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194184 5.284024 2 0.272992 7.428486 Converged root to diff. -0.000018 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.880045888419545 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2389 % Double Excitation Contribution (+/-): 1.1264 % / 2.6347 % ||T1||/||T2|| : 5.0584 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 | 13 | | 0.896001 | | 1 3 | 2 1 | 14 | | -0.345507 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.046340 | | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.041578 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | 0.052159 | | 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.047961 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.043932 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.058985 | | 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.054201 | | 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | 0.047784 | | 4 1 1 2 | 1 7 2 1 | 3 17 | (+) 1043 | 0.043774 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | 0.046896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.196203 Printed all double excitations greater than 0.038787 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6810 % Double Excitation Contribution (+/-): 0.9922 % / 2.3267 % ||T1||/||T2|| : 5.3972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.884386 | | 3 1 | 2 2 | 7 | | 0.389676 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.042847 | | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.037366 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.048576 | | 3 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.041024 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.036530 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.040680 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.048543 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.056122 | | 4 2 1 1 | 2 3 2 2 | 4 8 | (+) 918 | 0.040854 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | 0.043874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.196653 Printed all double excitations greater than 0.036436 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.194184 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194569 5.294478 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.194569 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194572 5.294571 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 -106.958465831698945 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4181 % Double Excitation Contribution (+/-): 1.0625 % / 2.5194 % ||T1||/||T2|| : 5.1883 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 | 13 | | 0.896509 | | 1 3 | 2 1 | 14 | | -0.346603 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.044455 | | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.040187 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | 0.051009 | | 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.046287 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.042663 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.057945 | | 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.052727 | | 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | 0.046322 | | 4 1 1 2 | 1 7 2 1 | 3 17 | (+) 1043 | 0.041643 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | 0.045663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.196385 Printed all double excitations greater than 0.037852 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1066 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= 0.360575 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2576853554 7.0119752117 2 0.2592271067 7.0539283974 3 0.3585297521 9.7560908353 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.895352391224279 @@ 4 2 -106.893810639969331 @@ 4 3 -106.794507994537696 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2344 % Double Excitation Contribution : 9.7656 % ||T1||/||T2|| : 3.0397 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 | 10 | | 0.616574 | | 2 3 | 2 1 | 11 | | 0.248802 | | 3 2 | 1 1 | 5 | | 0.616574 | | 3 2 | 2 1 | 6 | | 0.248802 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.066170 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.079643 | | 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | -0.064243 | | 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | -0.071096 | | 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | -0.064243 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.070238 | | 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | -0.071096 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.070238 | | 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.066170 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.079643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.189984 Printed all double excitations greater than 0.062500 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4388 % Double Excitation Contribution : 9.5612 % ||T1||/||T2|| : 3.0755 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 | 10 | | -0.618069 | | 2 3 | 2 1 | 11 | | -0.247544 | | 3 2 | 1 1 | 5 | | 0.618069 | | 3 2 | 2 1 | 6 | | 0.247544 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.064361 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.079151 | | 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | 0.064361 | | 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | -0.071128 | | 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | -0.064361 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.070383 | | 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | 0.071128 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.070383 | | 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | 0.064361 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.079151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.190199 Printed all double excitations greater than 0.061843 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3078 % Double Excitation Contribution : 9.6922 % ||T1||/||T2|| : 3.0525 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 | 10 | | -0.257776 | | 2 3 | 2 1 | 11 | | 0.614221 | | 3 2 | 1 1 | 5 | | -0.257765 | | 3 2 | 2 1 | 6 | | 0.614196 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 2 2 2 | 4 14 | 762 | -0.071372 | | 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | -0.078913 | | 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | -0.069824 | | 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | -0.069827 | | 3 2 2 2 | 2 2 1 1 | 6 26 | 932 | -0.071375 | | 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | -0.078916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.190061 Printed all double excitations greater than 0.062265 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= 0.358530 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257695 7.012228 2 0.259239 7.054252 3 0.358543 9.756456 Converged root to diff. -0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.794494560144031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2437 % Double Excitation Contribution : 9.7563 % ||T1||/||T2|| : 3.0414 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 | 10 | | 0.616610 | | 2 3 | 2 1 | 11 | | 0.248809 | | 3 2 | 1 1 | 5 | | 0.616610 | | 3 2 | 2 1 | 6 | | 0.248809 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.066118 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.079609 | | 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | -0.064189 | | 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | -0.071052 | | 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | -0.064189 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.070206 | | 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | -0.071052 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.070206 | | 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.066118 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.079609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.189993 Printed all double excitations greater than 0.062470 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4484 % Double Excitation Contribution : 9.5516 % ||T1||/||T2|| : 3.0773 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 | 10 | | -0.618110 | | 2 3 | 2 1 | 11 | | -0.247550 | | 3 2 | 1 1 | 5 | | 0.618110 | | 3 2 | 2 1 | 6 | | 0.247550 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.064308 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.079118 | | 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | 0.064309 | | 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | -0.071081 | | 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | -0.064308 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.070353 | | 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | 0.071081 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.070353 | | 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | 0.064309 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.079118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.190209 Printed all double excitations greater than 0.061811 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3175 % Double Excitation Contribution : 9.6825 % ||T1||/||T2|| : 3.0542 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 | 10 | | -0.257798 | | 2 3 | 2 1 | 11 | | 0.614251 | | 3 2 | 1 1 | 5 | | -0.257788 | | 3 2 | 2 1 | 6 | | 0.614227 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 2 2 2 | 4 14 | 762 | -0.071331 | | 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | -0.078887 | | 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | -0.069795 | | 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | -0.069797 | | 3 2 2 2 | 2 2 1 1 | 6 26 | 932 | -0.071334 | | 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | -0.078890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.190071 Printed all double excitations greater than 0.062233 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= 0.259239 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258039 7.021600 2 0.259559 7.062948 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= 0.259559 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258038 7.021572 2 0.259558 7.062921 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 -106.893480169424606 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6690 % Double Excitation Contribution : 9.3310 % ||T1||/||T2|| : 3.1172 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 | 10 | | 0.618166 | | 2 3 | 2 1 | 11 | | 0.249115 | | 3 2 | 1 1 | 5 | | 0.618166 | | 3 2 | 2 1 | 6 | | 0.249115 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.063902 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.078154 | | 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | -0.061671 | | 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | -0.068875 | | 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | -0.061671 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.068594 | | 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | -0.068875 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.068594 | | 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.063902 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.078154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.190441 Printed all double excitations greater than 0.061093 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8884 % Double Excitation Contribution : 9.1116 % ||T1||/||T2|| : 3.1583 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 | 10 | | -0.619700 | | 2 3 | 2 1 | 11 | | -0.247888 | | 3 2 | 1 1 | 5 | | 0.619700 | | 3 2 | 2 1 | 6 | | 0.247888 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.061712 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.077650 | | 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | 0.061712 | | 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | -0.068924 | | 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | -0.061712 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.068721 | | 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | 0.068924 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.068721 | | 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | 0.061712 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.077650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.190671 Printed all double excitations greater than 0.060371 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.258038 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258040 7.021638 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 -106.894997295766444 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6735 % Double Excitation Contribution : 9.3265 % ||T1||/||T2|| : 3.1180 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 | 10 | | 0.618171 | | 2 3 | 2 1 | 11 | | 0.249137 | | 3 2 | 1 1 | 5 | | 0.618171 | | 3 2 | 2 1 | 6 | | 0.249137 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.063856 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.078138 | | 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | -0.061637 | | 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | -0.068849 | | 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | -0.061637 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.068578 | | 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | -0.068849 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.068578 | | 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.063856 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.078138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.190445 Printed all double excitations greater than 0.061079 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2118 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= 0.359522 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2559686881 6.9652623165 2 0.2589623277 7.0467233962 3 0.3578921649 9.7387412045 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.897069058588954 @@ 4 2 -106.894075418902361 @@ 4 3 -106.795145581760181 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7758 % Double Excitation Contribution (+/-): 0.7791 % / 2.4451 % ||T1||/||T2|| : 5.4786 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 | 10 | | 0.633954 | | 2 3 | 2 1 | 11 | | 0.263541 | | 3 2 | 1 1 | 5 | | 0.633954 | | 3 2 | 2 1 | 6 | | 0.263541 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.040472 | | 2 1 3 1 | 3 11 1 1 | 12 11 | (-) 728 | 0.036456 | | 2 1 3 1 | 5 11 1 2 | 14 23 | (-) 898 | 0.036456 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.040472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.196749 Printed all double excitations greater than 0.035912 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6619 % Double Excitation Contribution (+/-): 0.8106 % / 2.5275 % ||T1||/||T2|| : 5.3812 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 | 10 | | 0.638728 | | 2 3 | 2 1 | 11 | | 0.256072 | | 3 2 | 1 1 | 5 | | -0.638728 | | 3 2 | 2 1 | 6 | | -0.256072 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.041261 | | 2 1 3 1 | 3 11 1 1 | 12 11 | (-) 728 | -0.036863 | | 2 1 3 1 | 5 11 1 2 | 14 23 | (-) 898 | 0.036863 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.041261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.196634 Printed all double excitations greater than 0.036541 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3739 % Double Excitation Contribution (+/-): 1.0928 % / 2.5333 % ||T1||/||T2|| : 5.1554 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 | 10 | | -0.273600 | | 2 3 | 2 1 | 11 | | 0.629957 | | 3 2 | 1 1 | 5 | | -0.273602 | | 3 2 | 2 1 | 6 | | 0.629962 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | 0.039899 | | 2 1 3 1 | 4 12 1 1 | 13 12 | (+) 743 | 0.040529 | | 4 2 1 2 | 1 3 1 1 | 1 27 | (+) 941 | -0.040528 | | 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | 0.039899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.196340 Printed all double excitations greater than 0.038085 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= 0.357892 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255955 6.964876 2 0.258962 7.046723 3 0.357878 9.738345 Converged root to diff. 0.000015 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.795160159415829 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7758 % Double Excitation Contribution (+/-): 0.7792 % / 2.4451 % ||T1||/||T2|| : 5.4786 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 | 10 | | 0.633958 | | 2 3 | 2 1 | 11 | | 0.263532 | | 3 2 | 1 1 | 5 | | 0.633958 | | 3 2 | 2 1 | 6 | | 0.263532 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.040473 | | 2 1 3 1 | 3 11 1 1 | 12 11 | (-) 728 | 0.036457 | | 2 1 3 1 | 5 11 1 2 | 14 23 | (-) 898 | 0.036457 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.040473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.196749 Printed all double excitations greater than 0.035912 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6646 % Double Excitation Contribution (+/-): 0.8099 % / 2.5256 % ||T1||/||T2|| : 5.3834 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 | 10 | | 0.638741 | | 2 3 | 2 1 | 11 | | 0.256075 | | 3 2 | 1 1 | 5 | | -0.638741 | | 3 2 | 2 1 | 6 | | -0.256075 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.041245 | | 2 1 3 1 | 3 11 1 1 | 12 11 | (-) 728 | -0.036841 | | 2 1 3 1 | 5 11 1 2 | 14 23 | (-) 898 | 0.036841 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.041245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.196636 Printed all double excitations greater than 0.036526 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3739 % Double Excitation Contribution (+/-): 1.0928 % / 2.5333 % ||T1||/||T2|| : 5.1554 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 | 10 | | -0.273587 | | 2 3 | 2 1 | 11 | | 0.629962 | | 3 2 | 1 1 | 5 | | -0.273589 | | 3 2 | 2 1 | 6 | | 0.629967 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | 0.039899 | | 2 1 3 1 | 4 12 1 1 | 13 12 | (+) 743 | 0.040528 | | 4 2 1 2 | 1 3 1 1 | 1 27 | (+) 941 | -0.040528 | | 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | 0.039899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.196340 Printed all double excitations greater than 0.038085 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= 0.258962 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256233 6.972448 2 0.259276 7.055261 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= 0.259276 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256235 6.972517 2 0.259279 7.055329 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 -106.893759150703332 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9475 % Double Excitation Contribution (+/-): 0.7344 % / 2.3181 % ||T1||/||T2|| : 5.6356 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 | 10 | | 0.634522 | | 2 3 | 2 1 | 11 | | 0.263673 | | 3 2 | 1 1 | 5 | | 0.634522 | | 3 2 | 2 1 | 6 | | 0.263673 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.039640 | | 2 1 3 1 | 3 11 1 1 | 12 11 | (-) 728 | 0.035310 | | 2 1 3 1 | 5 11 1 2 | 14 23 | (-) 898 | 0.035310 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.039640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.196924 Printed all double excitations greater than 0.034943 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8348 % Double Excitation Contribution (+/-): 0.7634 % / 2.4018 % ||T1||/||T2|| : 5.5312 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 | 10 | | 0.639342 | | 2 3 | 2 1 | 11 | | 0.256149 | | 3 2 | 1 1 | 5 | | -0.639342 | | 3 2 | 2 1 | 6 | | -0.256149 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.040420 | | 2 1 3 1 | 3 11 1 1 | 12 11 | (-) 728 | -0.035682 | | 2 1 3 1 | 5 11 1 2 | 14 23 | (-) 898 | 0.035682 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.040420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.196809 Printed all double excitations greater than 0.035582 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.256235 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256236 6.972545 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 -106.896801439861591 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9513 % Double Excitation Contribution (+/-): 0.7333 % / 2.3153 % ||T1||/||T2|| : 5.6392 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 | 10 | | 0.634535 | | 2 3 | 2 1 | 11 | | 0.263678 | | 3 2 | 1 1 | 5 | | 0.634535 | | 3 2 | 2 1 | 6 | | 0.263678 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.039613 | | 2 1 3 1 | 3 11 1 1 | 12 11 | (-) 728 | 0.035281 | | 2 1 3 1 | 5 11 1 2 | 14 23 | (-) 898 | 0.035281 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.039613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.196928 Printed all double excitations greater than 0.034921 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9381999201 Total MP2 energy: -107.1493018296 Total CC2 energy: -107.1544713455 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1753064 | 4.77033 | 38475.314 | 91.30 | | ^1A1 | 2 | 0.2269043 | 6.17438 | 49799.733 | 92.23 | | ^1A1 | 3 | 0.2318151 | 6.30801 | 50877.531 | 90.36 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1739481 | 4.73337 | 38177.196 | 96.62 | | ^3A1 | 2 | 0.2227081 | 6.06020 | 48878.776 | 97.28 | | ^3A1 | 3 | 0.2261732 | 6.15449 | 49639.277 | 97.11 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1611100 | 4.38403 | 35359.551 | 90.98 | | ^1B1 | 2 | 0.2419159 | 6.58287 | 53094.406 | 91.62 | | ^1B1 | 3 | 0.2527869 | 6.87868 | 55480.322 | 92.01 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1608517 | 4.37700 | 35302.859 | 96.71 | | ^3B1 | 2 | 0.2409843 | 6.55752 | 52889.937 | 96.94 | | ^3B1 | 3 | 0.2489937 | 6.77546 | 54647.798 | 97.07 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1611100 | 4.38403 | 35359.551 | 90.98 | | ^1B2 | 2 | 0.2419159 | 6.58287 | 53094.406 | 91.62 | | ^1B2 | 3 | 0.2527869 | 6.87868 | 55480.322 | 92.01 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1608517 | 4.37700 | 35302.859 | 96.71 | | ^3B2 | 2 | 0.2409843 | 6.55752 | 52889.937 | 96.94 | | ^3B2 | 3 | 0.2489937 | 6.77546 | 54647.798 | 97.07 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2269051 | 6.17440 | 49799.904 | 91.26 | | ^1A2 | 2 | 0.2285750 | 6.21984 | 50166.408 | 91.69 | | ^1A2 | 3 | 0.3245061 | 8.83026 | 71220.849 | 91.28 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2261734 | 6.15449 | 49639.323 | 97.11 | | ^3A2 | 2 | 0.2280547 | 6.20568 | 50052.221 | 96.95 | | ^3A2 | 3 | 0.3242142 | 8.82232 | 71156.785 | 96.77 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9791649133 2 ^1A1 -106.9275670630 3 ^1A1 -106.9226562576 1 ^3A1 -106.9805232401 2 ^3A1 -106.9317632528 3 ^3A1 -106.9282981553 1 ^1B1 -106.9933613750 2 ^1B1 -106.9125554283 3 ^1B1 -106.9016843966 1 ^3B1 -106.9936196836 2 ^3B1 -106.9134870586 3 ^3B1 -106.9054776565 1 ^1B2 -106.9933613750 2 ^1B2 -106.9125554283 3 ^1B2 -106.9016843966 1 ^3B2 -106.9936196836 2 ^3B2 -106.9134870586 3 ^3B2 -106.9054776565 1 ^1A2 -106.9275662844 2 ^1A2 -106.9258963716 3 ^1A2 -106.8299652771 1 ^3A2 -106.9282979477 2 ^3A2 -106.9264166427 3 ^3A2 -106.8302571751 Total SCF energy: -106.9381999201 Total RSTAR energy: -107.1544713455 Total CCSD energy: -107.1489209338 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2164192 | 5.88907 | 47498.521 | 95.31 | | ^1A1 | 2 | 0.2587508 | 7.04097 | 56789.229 | 95.30 | | ^1A1 | 3 | 0.2777977 | 7.55926 | 60969.546 | 95.05 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2121573 | 5.77309 | 46563.145 | 98.40 | | ^3A1 | 2 | 0.2505979 | 6.81912 | 54999.877 | 98.58 | | ^3A1 | 3 | 0.2558062 | 6.96084 | 56142.982 | 98.49 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1989228 | 5.41296 | 43658.505 | 95.05 | | ^1B1 | 2 | 0.2762831 | 7.51804 | 60637.123 | 95.26 | | ^1B1 | 3 | 0.2850113 | 7.75555 | 62552.740 | 95.33 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1966203 | 5.35031 | 43153.172 | 98.37 | | ^3B1 | 2 | 0.2737261 | 7.44847 | 60075.933 | 98.46 | | ^3B1 | 3 | 0.2799400 | 7.61755 | 61439.722 | 98.47 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1989228 | 5.41296 | 43658.505 | 95.05 | | ^1B2 | 2 | 0.2762831 | 7.51804 | 60637.123 | 95.26 | | ^1B2 | 3 | 0.2850113 | 7.75555 | 62552.740 | 95.33 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1966203 | 5.35031 | 43153.172 | 98.37 | | ^3B2 | 2 | 0.2737261 | 7.44847 | 60075.933 | 98.46 | | ^3B2 | 3 | 0.2799400 | 7.61755 | 61439.722 | 98.47 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2587504 | 7.04096 | 56789.153 | 94.95 | | ^1A2 | 2 | 0.2600131 | 7.07532 | 57066.283 | 95.22 | | ^1A2 | 3 | 0.3605751 | 9.81175 | 79137.093 | 95.10 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2558014 | 6.96071 | 56141.918 | 98.49 | | ^3A2 | 2 | 0.2595094 | 7.06161 | 56955.731 | 98.41 | | ^3A2 | 3 | 0.3595218 | 9.78308 | 78905.907 | 98.37 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9325017473 2 ^1A1 -106.8901701632 3 ^1A1 -106.8711232384 1 ^3A1 -106.9367636310 2 ^3A1 -106.8983230541 3 ^3A1 -106.8931146839 1 ^1B1 -106.9499981469 2 ^1B1 -106.8726378717 3 ^1B1 -106.8639096764 1 ^3B1 -106.9523006122 2 ^3B1 -106.8751948383 3 ^3B1 -106.8689809605 1 ^1B2 -106.9499981469 2 ^1B2 -106.8726378717 3 ^1B2 -106.8639096764 1 ^3B2 -106.9523006122 2 ^3B2 -106.8751948383 3 ^3B2 -106.8689809605 1 ^1A2 -106.8901705124 2 ^1A2 -106.8889078157 3 ^1A2 -106.7883458054 1 ^3A2 -106.8931195334 2 ^3A2 -106.8894115276 3 ^3A2 -106.7893991654 Total SCF energy: -106.9381999201 Total RSTAR energy: -107.1489209338 Total CC3 energy: -107.1530377466 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2118916 | 5.76586 | 46504.838 | 90.15 | | ^1A1 | 2 | 0.2580383 | 7.02158 | 56632.854 | 91.52 | | ^1A1 | 3 | 0.2710074 | 7.37449 | 59479.254 | 88.79 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2091990 | 5.69259 | 45913.865 | 96.18 | | ^3A1 | 2 | 0.2518963 | 6.85445 | 55284.839 | 97.11 | | ^3A1 | 3 | 0.2562391 | 6.97262 | 56237.984 | 96.95 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1959103 | 5.33099 | 42997.335 | 90.19 | | ^1B1 | 2 | 0.2745869 | 7.47189 | 60264.868 | 90.74 | | ^1B1 | 3 | 0.2852821 | 7.76292 | 62612.193 | 90.98 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1945719 | 5.29457 | 42703.599 | 96.42 | | ^3B1 | 2 | 0.2729919 | 7.42849 | 59914.787 | 96.68 | | ^3B1 | 3 | 0.2808053 | 7.64110 | 61629.639 | 96.75 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1959103 | 5.33099 | 42997.335 | 90.19 | | ^1B2 | 2 | 0.2745869 | 7.47189 | 60264.868 | 90.74 | | ^1B2 | 3 | 0.2852821 | 7.76292 | 62612.193 | 90.98 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1945719 | 5.29457 | 42703.599 | 96.42 | | ^3B2 | 2 | 0.2729919 | 7.42849 | 59914.787 | 96.68 | | ^3B2 | 3 | 0.2808053 | 7.64110 | 61629.639 | 96.75 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2580405 | 7.02164 | 56633.332 | 90.67 | | ^1A2 | 2 | 0.2595576 | 7.06292 | 56966.303 | 90.89 | | ^1A2 | 3 | 0.3585432 | 9.75646 | 78691.133 | 90.32 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2562363 | 6.97254 | 56237.368 | 96.95 | | ^3A2 | 2 | 0.2592786 | 7.05533 | 56905.074 | 96.83 | | ^3A2 | 3 | 0.3578776 | 9.73834 | 78545.051 | 96.37 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9411461103 2 ^1A1 -106.8949994733 3 ^1A1 -106.8820303239 1 ^3A1 -106.9438387851 2 ^3A1 -106.9011414847 3 ^3A1 -106.8967986370 1 ^1B1 -106.9571274701 2 ^1B1 -106.8784508019 3 ^1B1 -106.8677556007 1 ^3B1 -106.9584658317 2 ^3B1 -106.8800458884 3 ^3B1 -106.8722324481 1 ^1B2 -106.9571274701 2 ^1B2 -106.8784508019 3 ^1B2 -106.8677556007 1 ^3B2 -106.9584658317 2 ^3B2 -106.8800458884 3 ^3B2 -106.8722324481 1 ^1A2 -106.8949972958 2 ^1A2 -106.8934801694 3 ^1A2 -106.7944945601 1 ^3A2 -106.8968014399 2 ^3A2 -106.8937591507 3 ^3A2 -106.7951601594 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 588.396 97.405 Date and time (Linux) : Wed Oct 9 16:48:10 2019 Host name : nazare078.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 9 minutes 49 seconds Total wall time used in DALTON: 1 minute 37 seconds Date and time (Linux) : Wed Oct 9 16:48:10 2019 Host name : nazare078.cluster