************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 15:32:51 2019 Host name : nazare065.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 2.400 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 5.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 5 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.88051817 Isotope 1 5 : 0.00000000 0.00000000 -1.51948183 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- B 11.009305 F 18.998403 Total mass: 30.007708 amu Natural abundance: 80.100 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 -0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- B 1 5.0000 27 15 [9s4p1d|3s2p1d] F 1 9.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 54 30 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.5194818345 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8805181655 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 B z 3 2 F z 6 Symmetry B1 ( 2) 3 B x 1 4 F x 4 Symmetry B2 ( 3) 5 B y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- B F ------ ------ B : 0.000000 F : 1.270025 0.000000 Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.270025 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 11.242656 0.000000 1.000000 0.000000 IC 11.242656 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 44951.92 MHz ( 1.499435 cm-1) @ Nuclear repulsion energy : 18.750000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 6 6 2 Symmetry A1 ( 1) 1 B s 1 2 B s 2 3 B s 3 4 B pz 6 5 B pz 9 6 B dxx 10 7 B dyy 13 8 B dzz 15 9 F s 16 10 F s 17 11 F s 18 12 F pz 21 13 F pz 24 14 F dxx 25 15 F dyy 28 16 F dzz 30 Symmetry B1 ( 2) 17 B px 4 18 B px 7 19 B dxz 12 20 F px 19 21 F px 22 22 F dxz 27 Symmetry B2 ( 3) 23 B py 5 24 B py 8 25 B dyz 14 26 F py 20 27 F py 23 28 F dyz 29 Symmetry A2 ( 4) 29 B dxy 11 30 F dxy 26 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 -0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 -0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 -0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.32725432 0.83179745 2.77457765 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 28697 ( 26.5% ) HERMIT - Megabytes written: 0.330 Total CPU time used in HERMIT: 0.09 seconds Total wall time used in HERMIT: 0.05 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.384734 -7.704324 -1.728805 -0.799965 -0.393984 -0.173288 Huckel EWMO eigenvalues for symmetry : 2 -0.769184 -0.270716 Huckel EWMO eigenvalues for symmetry : 3 -0.769184 -0.270716 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:32:51 2019 Host name : nazare065.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -123.955172853 1.50D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.998310 @ MULPOP B 0.30; F -0.30; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.096757324 3.29D-01 -1.42D-01 5 1 1 0 Virial theorem: -V/T = 2.000989 @ MULPOP B 0.11; F -0.11; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -124.107211577 1.05D-01 -1.05D-02 5 1 1 0 Virial theorem: -V/T = 1.999838 @ MULPOP B 0.12; F -0.12; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -124.108257102 4.29D-02 -1.05D-03 5 1 1 0 Virial theorem: -V/T = 2.001031 @ MULPOP B 0.10; F -0.10; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -124.108365742 1.24D-02 -1.09D-04 5 1 1 0 Virial theorem: -V/T = 2.000438 @ MULPOP B 0.11; F -0.11; ----------------------------------------------------------------------------- @ 6 -124.108381774 1.89D-03 -1.60D-05 5 1 1 0 Virial theorem: -V/T = 2.000502 @ MULPOP B 0.11; F -0.11; ----------------------------------------------------------------------------- @ 7 -124.108382162 1.92D-04 -3.87D-07 5 1 1 0 Virial theorem: -V/T = 2.000512 @ MULPOP B 0.11; F -0.11; ----------------------------------------------------------------------------- @ 8 -124.108382169 2.97D-05 -7.17D-09 5 1 1 0 Virial theorem: -V/T = 2.000511 @ MULPOP B 0.11; F -0.11; ----------------------------------------------------------------------------- @ 9 -124.108382169 3.18D-06 -1.29D-10 5 1 1 0 Virial theorem: -V/T = 2.000511 @ MULPOP B 0.11; F -0.11; ----------------------------------------------------------------------------- @ 10 -124.108382169 3.98D-07 -1.48D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -124.108382169174 3.98D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 14 Orbital occupations : 5 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.38146179 -7.72003314 -1.69981689 -0.85104483 -0.40343318 0.24089369 0.44959616 0.71569093 0.88099956 1.16645314 1.67691212 1.69346033 2.29389340 3.91603494 4.47912353 8.05543422 2 B1 -0.73944118 0.10351619 0.47341689 1.02990782 1.52657202 4.10044928 3 B2 -0.73944118 0.10351619 0.47341689 1.02990782 1.52657202 4.10044928 4 A2 0.88099956 3.91603494 E(LUMO) : 0.10351619 au (symmetry 3) - E(HOMO) : -0.40343318 au (symmetry 1) ------------------------------------------ gap : 0.50694937 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.032 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.108382169174 @ Nuclear repulsion: 18.750000000000 @ Electronic energy: -142.858382169174 @ Final gradient norm: 0.000000398210 Date and time (Linux) : Wed Oct 9 15:32:51 2019 Host name : nazare065.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :s 0.0003 1.0015 -0.0190 -0.0006 -0.0114 -0.0935 -0.5717 2 B :s 0.0009 0.0093 0.2010 -0.4913 0.7450 -0.2120 -2.5026 3 B :s -0.0001 -0.0019 -0.0934 0.2506 0.1853 0.9443 3.3756 4 B :pz 0.0007 0.0101 0.1873 -0.3496 -0.5318 0.1777 0.6867 5 B :pz 0.0000 -0.0050 -0.0879 0.2005 0.1201 1.0953 -0.7488 6 B :dxx -0.0000 -0.0016 -0.0122 0.0141 0.0093 -0.0212 -0.1806 7 B :dyy -0.0000 -0.0016 -0.0122 0.0141 0.0093 -0.0212 -0.1806 8 B :dzz 0.0001 0.0010 0.0244 -0.0389 -0.0330 0.0015 -0.1887 9 F :s 1.0006 0.0003 -0.0018 -0.0012 -0.0023 0.0347 0.0043 10 F :s 0.0041 0.0030 0.9406 0.2363 -0.0986 -0.1953 -0.0227 11 F :s -0.0025 -0.0083 -0.0802 0.1599 0.0009 -0.7758 -0.0606 12 F :pz -0.0012 -0.0024 -0.1177 0.8682 0.2229 0.0856 -0.0934 13 F :pz 0.0013 0.0046 0.0419 -0.0863 -0.0151 0.0871 0.0053 14 F :dxx -0.0006 0.0002 -0.0005 0.0016 0.0014 0.0173 0.0032 15 F :dyy -0.0006 0.0002 -0.0005 0.0016 0.0014 0.0173 0.0032 16 F :dzz -0.0006 0.0006 0.0097 -0.0171 -0.0041 0.0104 0.0053 Orbital 8 9 10 11 12 13 14 1 B :s -0.2306 -0.0000 -0.5799 -0.0327 -0.2200 0.4262 0.0000 2 B :s -1.2017 -0.0000 -2.7641 -1.5473 0.4290 1.1696 0.0000 3 B :s 1.3577 0.0000 1.3755 -0.3846 1.0594 -0.4814 -0.0000 4 B :pz -1.2140 -0.0000 -1.9384 0.9382 -0.2886 1.6548 -0.0000 5 B :pz 1.2461 0.0000 0.9415 -0.2603 0.4489 -0.2247 0.0000 6 B :dxx -0.2140 0.4990 0.3629 0.4376 -0.5741 0.0689 0.0490 7 B :dyy -0.2140 -0.4990 0.3629 0.4376 -0.5741 0.0689 -0.0490 8 B :dzz 0.3303 -0.0000 -0.5100 1.1646 -0.1680 0.5449 -0.0000 9 F :s 0.0503 0.0000 0.0375 -0.0717 0.0921 0.7397 0.0000 10 F :s 0.2960 0.0000 0.4883 -0.3884 0.3759 2.8766 0.0000 11 F :s -0.6341 -0.0000 0.9277 -0.6199 -0.6978 -5.3194 -0.0000 12 F :pz -0.5761 -0.0000 0.1721 0.6891 1.1236 -0.0898 -0.0000 13 F :pz 0.1758 0.0000 -1.5186 -0.2374 -1.5575 1.2095 -0.0000 14 F :dxx 0.0199 0.0122 0.0260 -0.0067 0.0252 0.1029 -0.5012 15 F :dyy 0.0199 -0.0122 0.0260 -0.0067 0.0252 0.1029 0.5012 16 F :dzz -0.0087 -0.0000 -0.0227 -0.0460 0.0220 0.2440 -0.0000 Orbital 15 1 B :s -0.4371 2 B :s -1.8569 3 B :s 0.9909 4 B :pz -1.4763 5 B :pz 0.6503 6 B :dxx 0.1080 7 B :dyy 0.1080 8 B :dzz -0.2527 9 F :s -0.2835 10 F :s -1.1081 11 F :s 2.1906 12 F :pz 0.0870 13 F :pz -0.9524 14 F :dxx -0.3059 15 F :dyy -0.3059 16 F :dzz 0.6054 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :px -0.2061 -0.6193 1.7027 0.0749 -0.2428 0.2828 2 B :px 0.0540 -0.4783 -1.7597 0.1133 -0.2059 -0.0940 3 B :dxz -0.0490 -0.0055 0.0039 1.1358 -0.4318 0.3363 4 F :px -0.9277 0.3093 -0.0994 -0.3884 -1.3047 0.1102 5 F :px -0.0008 0.1284 0.0296 -0.1943 1.9742 -0.3473 6 F :dxz 0.0180 0.0064 -0.0219 -0.0281 0.0472 1.0296 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :py -0.2061 -0.6193 1.7027 0.0749 -0.2428 0.2828 2 B :py 0.0540 -0.4783 -1.7597 0.1133 -0.2059 -0.0940 3 B :dyz -0.0490 -0.0055 0.0039 1.1358 -0.4318 0.3363 4 F :py -0.9277 0.3093 -0.0994 -0.3884 -1.3047 0.1102 5 F :py -0.0008 0.1284 0.0296 -0.1943 1.9742 -0.3473 6 F :dyz 0.0180 0.0064 -0.0219 -0.0281 0.0472 1.0296 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 B :dxy -0.9979 -0.0979 2 F :dxy -0.0243 1.0024 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 15:32:51 2019 Host name : nazare065.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster MP2 energy : -124.3680373264638632 Iter. 1: Coupled cluster CC2 energy : -124.3676826011929677 Iter. 2: Coupled cluster CC2 energy : -124.3716671780923377 Iter. 3: Coupled cluster CC2 energy : -124.3731895888071364 Iter. 4: Coupled cluster CC2 energy : -124.3731999933270629 Iter. 5: Coupled cluster CC2 energy : -124.3731917252814014 Iter. 6: Coupled cluster CC2 energy : -124.3731941310253148 Iter. 7: Coupled cluster CC2 energy : -124.3731945812487822 Iter. 8: Coupled cluster CC2 energy : -124.3731943057074432 Iter. 9: Coupled cluster CC2 energy : -124.3731942975548463 CC2 energy converged to within 0.10D-07 is -124.373194297555 Final 2-norm of the CC vector function: 1.29264881D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1083821692 Total MP2 energy: -124.3680373265 Total CC2 energy: -124.3731942976 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3902 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 56 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3945496058 10.7362409135 2 0.4386515200 11.9363150453 3 0.4919134667 13.3856463415 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.978644691748556 @@ 1 2 -123.934542777543030 @@ 1 3 -123.881280830815527 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3162 % Double Excitation Contribution : 2.6838 % ||T1||/||T2|| : 6.0217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.952583 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.038597 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.086826 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.037869 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.037869 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.034601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.197298 Printed all double excitations greater than 0.032765 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1269 % Double Excitation Contribution : 4.8731 % ||T1||/||T2|| : 4.4183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.673612 | | 3 3 | 1 1 | 61 | | -0.673612 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 4 | 56 36 | 1576 | -0.044981 | | 3 1 3 1 | 1 3 1 4 | 61 36 | 1866 | 0.044981 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.084623 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.084623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.195066 Printed all double excitations greater than 0.044150 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1004 % Double Excitation Contribution : 6.8996 % ||T1||/||T2|| : 3.6734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | -0.209943 | | 2 2 | 1 1 | 56 | | 0.638652 | | 3 3 | 1 1 | 61 | | 0.638652 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.085826 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.142583 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.085826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.192977 Printed all double excitations greater than 0.052534 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 56 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3460969351 9.4177766743 2 0.4108695993 11.1803305267 3 0.4258134135 11.5869723972 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.027097362478585 @@ 1 2 -123.962324698257419 @@ 1 3 -123.947380884030594 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4914 % Double Excitation Contribution (+/-): 0.1426 % / 0.3660 % ||T1||/||T2|| : 13.9861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.967923 | | 1 1 | 3 5 | 47 | | -0.211065 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.028501 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.017312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.199491 Printed all double excitations greater than 0.014263 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3717 % Double Excitation Contribution (+/-): 0.8414 % / 0.7869 % ||T1||/||T2|| : 7.7726 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.677316 | | 3 3 | 1 1 | 61 | | 0.677316 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.061144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.198365 Printed all double excitations greater than 0.025521 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2040 % Double Excitation Contribution (+/-): 0.4770 % / 1.3190 % ||T1||/||T2|| : 7.3945 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.682266 | | 3 3 | 1 1 | 61 | | 0.682266 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.069886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.198196 Printed all double excitations greater than 0.026803 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2464441908 6.7060875613 2 0.5358709917 14.5817914432 3 0.5540010171 15.0751345298 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.126750106785479 @@ 2 2 -123.837323305816327 @@ 2 3 -123.819193280425978 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5232 % Double Excitation Contribution : 2.4768 % ||T1||/||T2|| : 6.2749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.964044 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.052473 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.037855 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.053048 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.046245 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.045809 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.046245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.197508 Printed all double excitations greater than 0.031476 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2825 % Double Excitation Contribution : 3.7175 % ||T1||/||T2|| : 5.0892 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | -0.440571 | | 2 1 | 1 5 | 21 | | 0.199168 | | 2 1 | 2 5 | 22 | | 0.844995 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.044686 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.040038 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.122233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.196247 Printed all double excitations greater than 0.038562 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9352 % Double Excitation Contribution : 5.0648 % ||T1||/||T2|| : 4.3294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.821757 | | 2 1 | 2 5 | 22 | | 0.483472 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 5 3 | 23 27 | 1011 | -0.067293 | | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.094151 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.084243 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.050158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.194869 Printed all double excitations greater than 0.045010 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1289083029 3.5077733581 2 0.5112006062 13.9104761031 3 0.5260147161 14.3135885399 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.244285994654931 @@ 2 2 -123.861993691376355 @@ 2 3 -123.847179581454157 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7296 % Double Excitation Contribution (+/-): 0.0587 % / 0.2116 % ||T1||/||T2|| : 19.2063 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.959210 | | 2 1 | 2 5 | 22 | | -0.270907 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.017987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.199729 Printed all double excitations greater than 0.010399 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2541 % Double Excitation Contribution (+/-): 0.2332 % / 0.5127 % ||T1||/||T2|| : 11.5351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.502562 | | 2 1 | 1 5 | 21 | | 0.226964 | | 2 1 | 2 5 | 22 | | 0.818226 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | 0.019463 | | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.026073 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.024261 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.027295 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.017824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199253 Printed all double excitations greater than 0.017274 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4723 % Double Excitation Contribution (+/-): 0.4380 % / 1.0896 % ||T1||/||T2|| : 8.0287 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.799522 | | 2 1 | 2 4 | 17 | | -0.199424 | | 2 1 | 2 5 | 22 | | -0.526007 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | 0.026777 | | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.037369 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.034596 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.038267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198466 Printed all double excitations greater than 0.024720 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2464441908 6.7060875613 2 0.5358709917 14.5817914432 3 0.5540010171 15.0751345298 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.126750106785479 @@ 3 2 -123.837323305816341 @@ 3 3 -123.819193280425978 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5232 % Double Excitation Contribution : 2.4768 % ||T1||/||T2|| : 6.2749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.964044 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.052473 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.037855 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.053048 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.046245 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.045809 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.046245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.197508 Printed all double excitations greater than 0.031476 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2825 % Double Excitation Contribution : 3.7175 % ||T1||/||T2|| : 5.0892 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | -0.440571 | | 3 1 | 1 5 | 21 | | 0.199168 | | 3 1 | 2 5 | 22 | | 0.844995 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.040038 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.044686 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.122233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.196247 Printed all double excitations greater than 0.038562 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9352 % Double Excitation Contribution : 5.0648 % ||T1||/||T2|| : 4.3294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.821757 | | 3 1 | 2 5 | 22 | | 0.483472 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 5 3 | 23 27 | 1011 | -0.067293 | | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.084243 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.094151 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.050158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.194869 Printed all double excitations greater than 0.045010 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1289083029 3.5077733581 2 0.5112006062 13.9104761031 3 0.5260147161 14.3135885399 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.244285994654931 @@ 3 2 -123.861993691376355 @@ 3 3 -123.847179581454171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7296 % Double Excitation Contribution (+/-): 0.0587 % / 0.2116 % ||T1||/||T2|| : 19.2063 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.959210 | | 3 1 | 2 5 | 22 | | -0.270907 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.017987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.199729 Printed all double excitations greater than 0.010399 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2541 % Double Excitation Contribution (+/-): 0.2332 % / 0.5127 % ||T1||/||T2|| : 11.5351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.502562 | | 3 1 | 1 5 | 21 | | 0.226964 | | 3 1 | 2 5 | 22 | | 0.818226 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | 0.019463 | | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.027295 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.026073 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.017824 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.024261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199253 Printed all double excitations greater than 0.017274 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4723 % Double Excitation Contribution (+/-): 0.4380 % / 1.0896 % ||T1||/||T2|| : 8.0287 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.799522 | | 3 1 | 2 4 | 17 | | -0.199424 | | 3 1 | 2 5 | 22 | | -0.526007 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | 0.026777 | | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.038267 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.037369 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.034596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198466 Printed all double excitations greater than 0.024720 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no.801 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4384351427 11.9304271201 2 0.4386525831 11.9363439725 3 0.7977409045 21.7076342512 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.934759154819403 @@ 4 2 -123.934541714489498 @@ 4 3 -123.575453393099011 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2985 % Double Excitation Contribution : 5.7015 % ||T1||/||T2|| : 4.0669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.670262 | | 3 2 | 1 1 | 11 | | 0.670262 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.076836 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.076836 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.076836 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.076836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.194215 Printed all double excitations greater than 0.047755 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6534 % Double Excitation Contribution : 6.3466 % ||T1||/||T2|| : 3.8414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.668374 | | 3 2 | 1 1 | 11 | | 0.668374 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.087658 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.080265 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.080265 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.087658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.193549 Printed all double excitations greater than 0.050385 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8244 % Double Excitation Contribution : 7.1756 % ||T1||/||T2|| : 3.5967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 17 | | 0.665598 | | 3 2 | 2 1 | 12 | | 0.665598 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | -0.087998 | | 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | -0.081421 | | 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | -0.081421 | | 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | -0.087998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.192691 Printed all double excitations greater than 0.053575 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4258178570 11.5870933097 2 0.4369233080 11.8892880043 3 0.7981564700 21.7189423660 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.947376440575468 @@ 4 2 -123.936270989553861 @@ 4 3 -123.575037827511764 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2041 % Double Excitation Contribution (+/-): 0.4769 % / 1.3189 % ||T1||/||T2|| : 7.3948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.682268 | | 3 2 | 1 1 | 11 | | 0.682268 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.036824 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.033060 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.033060 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.036824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.198196 Printed all double excitations greater than 0.026802 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9750 % Double Excitation Contribution (+/-): 0.5008 % / 1.5242 % ||T1||/||T2|| : 6.9557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.683290 | | 3 2 | 1 1 | 11 | | -0.683290 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.042893 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.035321 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.035321 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.042893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.197965 Printed all double excitations greater than 0.028461 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5434 % Double Excitation Contribution (+/-): 0.6854 % / 1.7712 % ||T1||/||T2|| : 6.3014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 17 | | 0.681165 | | 3 2 | 2 1 | 12 | | 0.681165 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | 0.033386 | | 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | 0.043988 | | 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | 0.040618 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | -0.033386 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | 0.040618 | | 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | 0.043988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.197528 Printed all double excitations greater than 0.031347 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -124.3731942975548463 Iter. 1: Coupled cluster CCSD energy : -124.3739800220258473 Iter. 2: Coupled cluster CCSD energy : -124.3821727796440655 Iter. 3: Coupled cluster CCSD energy : -124.3834124491488495 Iter. 4: Coupled cluster CCSD energy : -124.3831692477070163 Iter. 5: Coupled cluster CCSD energy : -124.3831682246708823 Iter. 6: Coupled cluster CCSD energy : -124.3831340538829693 Iter. 7: Coupled cluster CCSD energy : -124.3831308664930191 Iter. 8: Coupled cluster CCSD energy : -124.3831302519511439 Iter. 9: Coupled cluster CCSD energy : -124.3831303421781911 Iter. 10: Coupled cluster CCSD energy : -124.3831301804827376 Iter. 11: Coupled cluster CCSD energy : -124.3831301873602371 CCSD energy converged to within 0.10D-07 is -124.383130187360 Final 2-norm of the CC vector function: 7.64206724D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1083821692 Total RSTAR energy: -124.3731942976 Total CCSD energy: -124.3831301874 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3902 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3982282216 10.8363411409 2 0.4263881097 11.6026106751 3 0.4788716017 13.0307591414 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.984901965770121 @@ 1 2 -123.956742077678427 @@ 1 3 -123.904258585649131 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9753 % Double Excitation Contribution : 5.0247 % ||T1||/||T2|| : 4.3476 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.952443 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.055737 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.122012 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.063359 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.049834 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.049834 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.048904 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.048904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.194911 Printed all double excitations greater than 0.044832 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.2705 % Double Excitation Contribution : 29.7295 % ||T1||/||T2|| : 1.5374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.570529 | | 3 3 | 1 1 | 61 | | -0.570529 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.306840 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.176393 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.306840 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.176393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.167655 Printed all double excitations greater than 0.109050 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.7562 % Double Excitation Contribution : 51.2438 % ||T1||/||T2|| : 0.9754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 5 | 48 | | 0.190304 | | 2 2 | 1 1 | 56 | | 0.462862 | | 3 3 | 1 1 | 61 | | -0.462862 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.422422 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.239587 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.422422 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.239587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.139651 Printed all double excitations greater than 0.143169 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3530133966 9.6059831652 2 0.4139761490 11.2648640438 3 0.4309720885 11.7273470838 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.030116790796640 @@ 1 2 -123.969154038375237 @@ 1 3 -123.952158098864999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0761 % Double Excitation Contribution (+/-): 0.1711 % / 0.7529 % ||T1||/||T2|| : 10.3553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.968440 | | 1 1 | 3 5 | 47 | | -0.208215 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.040236 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.029901 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.021161 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.021161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199074 Printed all double excitations greater than 0.019224 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2372 % Double Excitation Contribution (+/-): 0.7210 % / 1.0418 % ||T1||/||T2|| : 7.4651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.676287 | | 3 3 | 1 1 | 61 | | 0.676287 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.046423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.198229 Printed all double excitations greater than 0.026554 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1166 % Double Excitation Contribution (+/-): 0.4590 % / 1.4244 % ||T1||/||T2|| : 7.2177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.680292 | | 3 3 | 1 1 | 61 | | 0.680292 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.056902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.198108 Printed all double excitations greater than 0.027447 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2468701193 6.7176776667 2 0.5264869266 14.3264380413 3 0.5600939408 15.2409314156 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.136260068043242 @@ 2 2 -123.856643260759654 @@ 2 3 -123.823036246603635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1275 % Double Excitation Contribution : 4.8725 % ||T1||/||T2|| : 4.4185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.951424 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.096027 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.047140 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.092255 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.063837 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.060679 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.063837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.195067 Printed all double excitations greater than 0.044147 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3094 % Double Excitation Contribution : 11.6906 % ||T1||/||T2|| : 2.7484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | -0.258138 | | 2 1 | 2 5 | 22 | | 0.881290 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.282498 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.082721 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.068814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.187946 Printed all double excitations greater than 0.068383 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5192 % Double Excitation Contribution : 9.4808 % ||T1||/||T2|| : 3.0899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.876696 | | 2 1 | 2 5 | 22 | | 0.264304 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 5 3 | 23 27 | 1011 | -0.063629 | | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.071895 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.062589 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.103141 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.064102 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.124728 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.064083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.190283 Printed all double excitations greater than 0.061582 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1368236407 3.7231606566 2 0.5184438989 14.1075761248 3 0.5319155903 14.4741594943 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.246306546643353 @@ 2 2 -123.864686288439685 @@ 2 3 -123.851214597084450 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5224 % Double Excitation Contribution (+/-): 0.0616 % / 0.4160 % ||T1||/||T2|| : 14.4349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.958153 | | 2 1 | 2 5 | 22 | | -0.271166 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020904 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.025679 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.019743 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.014216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.199522 Printed all double excitations greater than 0.013822 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0066 % Double Excitation Contribution (+/-): 0.1858 % / 0.8075 % ||T1||/||T2|| : 9.9834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.392140 | | 2 1 | 1 5 | 21 | | 0.242058 | | 2 1 | 2 5 | 22 | | 0.874071 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | -0.021206 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.033946 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.031777 | | 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.024343 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.028363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199004 Printed all double excitations greater than 0.019933 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8489 % Double Excitation Contribution (+/-): 0.4246 % / 1.7265 % ||T1||/||T2|| : 6.7444 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.867069 | | 2 1 | 2 4 | 17 | | -0.224561 | | 2 1 | 2 5 | 22 | | -0.393148 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.031640 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.030317 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.042006 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.031962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.197837 Printed all double excitations greater than 0.029333 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2468701193 6.7176776667 2 0.5264869266 14.3264380413 3 0.5600939408 15.2409314156 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.136260068043242 @@ 3 2 -123.856643260759654 @@ 3 3 -123.823036246603635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1275 % Double Excitation Contribution : 4.8725 % ||T1||/||T2|| : 4.4185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.951424 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.096027 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.047140 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.092255 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.063837 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.060679 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.063837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.195067 Printed all double excitations greater than 0.044147 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3094 % Double Excitation Contribution : 11.6906 % ||T1||/||T2|| : 2.7484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | -0.258138 | | 3 1 | 2 5 | 22 | | 0.881290 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.282498 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.082721 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.068814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.187946 Printed all double excitations greater than 0.068383 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5192 % Double Excitation Contribution : 9.4808 % ||T1||/||T2|| : 3.0899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.876696 | | 3 1 | 2 5 | 22 | | 0.264304 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 5 3 | 23 27 | 1011 | -0.063629 | | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.062589 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.071895 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.103141 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.064102 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.064083 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.124728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.190283 Printed all double excitations greater than 0.061582 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1368236407 3.7231606566 2 0.5184438989 14.1075761248 3 0.5319155903 14.4741594943 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.246306546643353 @@ 3 2 -123.864686288439685 @@ 3 3 -123.851214597084464 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5224 % Double Excitation Contribution (+/-): 0.0616 % / 0.4160 % ||T1||/||T2|| : 14.4349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.958153 | | 3 1 | 2 5 | 22 | | -0.271166 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020904 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.025679 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.019743 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.014216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.199522 Printed all double excitations greater than 0.013822 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0066 % Double Excitation Contribution (+/-): 0.1858 % / 0.8075 % ||T1||/||T2|| : 9.9834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.392140 | | 3 1 | 1 5 | 21 | | 0.242058 | | 3 1 | 2 5 | 22 | | 0.874071 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | -0.021206 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.033946 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.031777 | | 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.024343 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.028363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199004 Printed all double excitations greater than 0.019933 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8489 % Double Excitation Contribution (+/-): 0.4246 % / 1.7265 % ||T1||/||T2|| : 6.7444 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.867069 | | 3 1 | 2 4 | 17 | | -0.224561 | | 3 1 | 2 5 | 22 | | -0.393148 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.030317 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.031640 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.042006 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.031962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.197837 Printed all double excitations greater than 0.029333 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4263883059 11.6026160138 2 0.4451377953 12.1128155747 3 0.4788716957 13.0307616998 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.956741881485186 @@ 4 2 -123.937992392046326 @@ 4 3 -123.904258491629449 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.7064 % Double Excitation Contribution : 41.2936 % ||T1||/||T2|| : 1.1923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.521474 | | 3 2 | 1 1 | 11 | | 0.521474 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.560920 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.161227 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.161227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.153240 Printed all double excitations greater than 0.128520 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0304 % Double Excitation Contribution : 5.9696 % ||T1||/||T2|| : 3.9688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.667784 | | 3 2 | 1 1 | 11 | | 0.667784 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.065353 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.065353 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.065353 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.065353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.193939 Printed all double excitations greater than 0.048866 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.7831 % Double Excitation Contribution : 64.2169 % ||T1||/||T2|| : 0.7465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.396530 | | 3 2 | 1 1 | 11 | | 0.396530 | | 4 1 | 1 5 | 9 | | -0.163033 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.723775 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.205254 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.205254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.119638 Printed all double excitations greater than 0.160271 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4152900413 11.3006168721 2 0.4309704430 11.7273023081 3 0.4650304866 12.6541232413 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.967840146070984 @@ 4 2 -123.952159744342879 @@ 4 3 -123.918099700719807 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.8230 % Double Excitation Contribution (+/-): 0.7162 % / 26.4609 % ||T1||/||T2|| : 1.6369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.587758 | | 3 2 | 1 1 | 11 | | -0.587758 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.459165 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.137025 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.137025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.170673 Printed all double excitations greater than 0.104263 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1165 % Double Excitation Contribution (+/-): 0.4590 % / 1.4245 % ||T1||/||T2|| : 7.2175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.680295 | | 3 2 | 1 1 | 11 | | 0.680295 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.031491 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.031491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.198108 Printed all double excitations greater than 0.027448 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.4451 % Double Excitation Contribution (+/-): 0.5379 % / 18.0171 % ||T1||/||T2|| : 2.0951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.621379 | | 3 2 | 1 1 | 11 | | -0.621379 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.371294 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.110417 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.110417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.180494 Printed all double excitations greater than 0.086151 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -124.3831301873602371 Iter. 1: Coupled cluster CC3 energy : -124.3901968756847936 Iter. 2: Coupled cluster CC3 energy : -124.3897744661586131 Iter. 3: Coupled cluster CC3 energy : -124.3902472402031378 Iter. 4: Coupled cluster CC3 energy : -124.3903347059286517 Iter. 5: Coupled cluster CC3 energy : -124.3903358729612449 Iter. 6: Coupled cluster CC3 energy : -124.3903346124238141 Iter. 7: Coupled cluster CC3 energy : -124.3903348451568149 Iter. 8: Coupled cluster CC3 energy : -124.3903347795676240 Iter. 9: Coupled cluster CC3 energy : -124.3903347846992773 CC3 energy converged to within 0.10D-07 is -124.390334784699 Final 2-norm of the CC vector function: 8.13417550D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1083821692 Total RSTAR energy: -124.3831301874 Total CC3 energy: -124.3903347847 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3902 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.478872 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3904340195 10.6242501145 2 0.4115057359 11.1976406852 3 0.4615316094 12.5589139472 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.999900765151850 @@ 1 2 -123.978829048760872 @@ 1 3 -123.928803175345237 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7539 % Double Excitation Contribution : 6.2461 % ||T1||/||T2|| : 3.8743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.948709 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.060157 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.124733 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.064024 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.063611 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.063611 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.062438 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.062438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.193653 Printed all double excitations greater than 0.049984 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.2719 % Double Excitation Contribution : 53.7281 % ||T1||/||T2|| : 0.9280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 5 | 48 | | -0.169942 | | 2 2 | 1 1 | 56 | | 0.453187 | | 3 3 | 1 1 | 61 | | -0.453187 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.431794 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.239680 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.431794 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.239680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.136047 Printed all double excitations greater than 0.146599 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.1845 % Double Excitation Contribution : 29.8155 % ||T1||/||T2|| : 1.5343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.570189 | | 3 3 | 1 1 | 61 | | -0.570189 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.294189 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.160288 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.294189 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.160288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9353 Printed all single excitations greater than 0.167552 Printed all double excitations greater than 0.109207 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= 0.461532 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390521 10.626622 2 0.411651 11.201604 3 0.461622 12.561366 Converged root to diff. -0.000090 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.928713050798393 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7615 % Double Excitation Contribution : 6.2385 % ||T1||/||T2|| : 3.8768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.948733 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.060133 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.124711 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.064025 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.063515 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.063515 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.062409 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.062409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.193661 Printed all double excitations greater than 0.049954 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.4175 % Double Excitation Contribution : 53.5825 % ||T1||/||T2|| : 0.9307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 5 | 48 | | -0.169784 | | 2 2 | 1 1 | 56 | | 0.453976 | | 3 3 | 1 1 | 61 | | -0.453976 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.431132 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.239396 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.431132 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.239396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.136261 Printed all double excitations greater than 0.146400 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.1005 % Double Excitation Contribution : 29.8995 % ||T1||/||T2|| : 1.5312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.569815 | | 3 3 | 1 1 | 61 | | -0.569815 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.294888 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.160743 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.294888 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.160743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9354 Printed all single excitations greater than 0.167452 Printed all double excitations greater than 0.109361 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= 0.411651 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390769 10.633354 2 0.412052 11.212513 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= 0.412052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390767 10.633312 2 0.412050 11.212461 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -123.978284424920588 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7858 % Double Excitation Contribution : 6.2142 % ||T1||/||T2|| : 3.8849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.948816 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.060069 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.124691 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.064034 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.063158 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.063158 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.062280 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.062280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.193686 Printed all double excitations greater than 0.049856 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.8180 % Double Excitation Contribution : 53.1820 % ||T1||/||T2|| : 0.9383 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 5 | 48 | | -0.169356 | | 2 2 | 1 1 | 56 | | 0.456148 | | 3 3 | 1 1 | 61 | | -0.456148 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.429337 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.238604 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.429337 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.238604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.136847 Printed all double excitations greater than 0.145852 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.390767 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390866 10.636007 Converged root to diff. -0.000099 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -123.999468713676904 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7949 % Double Excitation Contribution : 6.2051 % ||T1||/||T2|| : 3.8879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.948851 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.060043 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.124671 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.064043 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.063047 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.063047 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.062223 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.062223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.193696 Printed all double excitations greater than 0.049820 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.430972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3460245547 9.4158071044 2 0.4153831571 11.3031506822 3 0.4309778387 11.7275035556 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.044310229986223 @@ 1 2 -123.974951627600007 @@ 1 3 -123.959356945971024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8335 % Double Excitation Contribution (+/-): 0.2250 % / 0.9415 % ||T1||/||T2|| : 9.2047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.969333 | | 1 1 | 3 5 | 47 | | -0.203910 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.041031 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.030511 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.027448 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.027448 | | 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.024247 | | 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.024247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198830 Printed all double excitations greater than 0.021601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4215 % Double Excitation Contribution (+/-): 1.2206 % / 1.3579 % ||T1||/||T2|| : 6.1467 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.673089 | | 3 3 | 1 1 | 61 | | 0.673089 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.034679 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.034679 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.069973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.197405 Printed all double excitations greater than 0.032115 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2036 % Double Excitation Contribution (+/-): 0.6371 % / 2.1593 % ||T1||/||T2|| : 5.8958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.676048 | | 3 3 | 1 1 | 61 | | 0.676048 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.033871 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.033871 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.081860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.197184 Printed all double excitations greater than 0.033445 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= 0.430978 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346025 9.415807 2 0.415383 11.303151 3 0.430978 11.727504 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.959356921700248 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8335 % Double Excitation Contribution (+/-): 0.2250 % / 0.9415 % ||T1||/||T2|| : 9.2047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.969333 | | 1 1 | 3 5 | 47 | | -0.203910 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.041031 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.030511 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.027448 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.027448 | | 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.024247 | | 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.024247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198830 Printed all double excitations greater than 0.021601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4215 % Double Excitation Contribution (+/-): 1.2206 % / 1.3579 % ||T1||/||T2|| : 6.1467 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.673089 | | 3 3 | 1 1 | 61 | | 0.673089 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.034679 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.034679 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.069973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.197405 Printed all double excitations greater than 0.032115 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2036 % Double Excitation Contribution (+/-): 0.6371 % / 2.1593 % ||T1||/||T2|| : 5.8958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.676048 | | 3 3 | 1 1 | 61 | | 0.676048 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.033871 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.033871 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.081860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.197184 Printed all double excitations greater than 0.033445 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= 0.415383 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346075 9.417185 2 0.415394 11.303434 Converged root to diff. -0.000010 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -123.974941203168498 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8335 % Double Excitation Contribution (+/-): 0.2250 % / 0.9414 % ||T1||/||T2|| : 9.2048 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.969329 | | 1 1 | 3 5 | 47 | | -0.203909 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.041031 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.030511 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.027446 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.027446 | | 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.024246 | | 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.024246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198830 Printed all double excitations greater than 0.021601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4271 % Double Excitation Contribution (+/-): 1.2168 % / 1.3562 % ||T1||/||T2|| : 6.1535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.673109 | | 3 3 | 1 1 | 61 | | 0.673109 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.034652 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.034652 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.069798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.197410 Printed all double excitations greater than 0.032081 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.346075 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346390 9.425754 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.346390 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346389 9.425728 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.043945647687195 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8422 % Double Excitation Contribution (+/-): 0.2227 % / 0.9351 % ||T1||/||T2|| : 9.2398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.969331 | | 1 1 | 3 5 | 47 | | -0.204068 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.041007 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.030502 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.027227 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.027227 | | 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.024110 | | 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.024110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198839 Printed all double excitations greater than 0.021520 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.560094 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2439206327 6.6374180538 2 0.5211983704 14.1825291075 3 0.5510647545 14.9952347602 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.146414151974028 @@ 2 2 -123.869136414264815 @@ 2 3 -123.839270030164485 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5295 % Double Excitation Contribution : 5.4705 % ||T1||/||T2|| : 4.1569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.950388 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.103264 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.049739 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.095802 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.063884 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.060659 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.063884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.194453 Printed all double excitations greater than 0.046778 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.2150 % Double Excitation Contribution : 15.7850 % ||T1||/||T2|| : 2.3098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | -0.335768 | | 2 1 | 2 5 | 22 | | 0.833043 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.282357 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.084431 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.151811 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.081632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.183537 Printed all double excitations greater than 0.079461 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.2059 % Double Excitation Contribution : 19.7941 % ||T1||/||T2|| : 2.0130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.777100 | | 2 1 | 2 5 | 22 | | 0.381580 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.089662 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.117472 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.113516 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.238222 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.129520 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.134732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9359 Printed all single excitations greater than 0.179116 Printed all double excitations greater than 0.088981 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= 0.551065 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243945 6.638084 2 0.521234 14.183487 3 0.551122 14.996789 Converged root to diff. -0.000057 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.839212901166817 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5308 % Double Excitation Contribution : 5.4692 % ||T1||/||T2|| : 4.1574 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.950387 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.103261 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.049738 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.095805 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.063886 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.060660 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.063886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.194454 Printed all double excitations greater than 0.046773 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.2408 % Double Excitation Contribution : 15.7592 % ||T1||/||T2|| : 2.3120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | -0.335285 | | 2 1 | 2 5 | 22 | | 0.833372 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.282455 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.084496 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.151302 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.081323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.183566 Printed all double excitations greater than 0.079396 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.2643 % Double Excitation Contribution : 19.7357 % ||T1||/||T2|| : 2.0167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.777808 | | 2 1 | 2 5 | 22 | | 0.380813 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.089612 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.117410 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.113184 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.237708 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.129177 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.134440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9359 Printed all single excitations greater than 0.179181 Printed all double excitations greater than 0.088850 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= 0.521234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244031 6.640414 2 0.521347 14.186581 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= 0.521347 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244030 6.640406 2 0.521347 14.186570 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -123.868987913173783 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5393 % Double Excitation Contribution : 5.4607 % ||T1||/||T2|| : 4.1609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.950406 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.103179 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.049699 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.095775 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.063880 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.060656 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.063880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.194463 Printed all double excitations greater than 0.046736 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.3414 % Double Excitation Contribution : 15.6586 % ||T1||/||T2|| : 2.3208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | -0.333862 | | 2 1 | 2 5 | 22 | | 0.834487 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.282707 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.084431 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.149567 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.080262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.183675 Printed all double excitations greater than 0.079142 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244030 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244718 6.659125 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244718 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244717 6.659088 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.145617787076930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6022 % Double Excitation Contribution : 5.3978 % ||T1||/||T2|| : 4.1864 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.950526 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.102536 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.049541 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.095577 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.063877 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.060609 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.063877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.194527 Printed all double excitations greater than 0.046467 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.531916 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1361335987 3.7043836584 2 0.5158305852 14.0364642411 3 0.5213091677 14.1855440557 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.254201185987327 @@ 2 2 -123.874504199501786 @@ 2 3 -123.869025616952598 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4264 % Double Excitation Contribution (+/-): 0.0767 % / 0.4970 % ||T1||/||T2|| : 13.1657 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.959495 | | 2 1 | 2 5 | 22 | | -0.265057 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.023513 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.026638 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.020991 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.016484 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.018977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.199426 Printed all double excitations greater than 0.015147 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4892 % Double Excitation Contribution (+/-): 0.2646 % / 1.2463 % ||T1||/||T2|| : 8.0739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.344870 | | 2 1 | 1 5 | 21 | | 0.242993 | | 2 1 | 2 5 | 22 | | 0.891685 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | -0.025191 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.037485 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.032560 | | 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.025442 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.027604 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.040538 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.031912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198483 Printed all double excitations greater than 0.024583 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2852 % Double Excitation Contribution (+/-): 3.0549 % / 9.6599 % ||T1||/||T2|| : 2.6201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.850233 | | 2 1 | 2 4 | 17 | | -0.221660 | | 2 1 | 2 5 | 22 | | -0.305235 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.146576 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.163085 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.204808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.186853 Printed all double excitations greater than 0.071316 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= 0.521309 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136149 3.704816 2 0.515843 14.036804 3 0.521459 14.189624 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= 0.521459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136149 3.704811 2 0.515843 14.036801 3 0.521459 14.189621 Converged root to diff. 0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.868875777258154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4266 % Double Excitation Contribution (+/-): 0.0766 % / 0.4968 % ||T1||/||T2|| : 13.1683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.959489 | | 2 1 | 2 5 | 22 | | -0.265082 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.023514 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.026639 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.020993 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.016466 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.018957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.199426 Printed all double excitations greater than 0.015144 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4982 % Double Excitation Contribution (+/-): 0.2625 % / 1.2393 % ||T1||/||T2|| : 8.0985 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.343844 | | 2 1 | 1 5 | 21 | | 0.243015 | | 2 1 | 2 5 | 22 | | 0.892158 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | -0.025127 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.037537 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.032573 | | 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.025458 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.027434 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.040519 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.031304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198492 Printed all double excitations greater than 0.024510 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5425 % Double Excitation Contribution (+/-): 2.9891 % / 9.4684 % ||T1||/||T2|| : 2.6509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.851162 | | 2 1 | 2 4 | 17 | | -0.221894 | | 2 1 | 2 5 | 22 | | -0.306539 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.144610 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.161400 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.202102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.187128 Printed all double excitations greater than 0.070590 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= 0.515843 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136156 3.704994 2 0.515846 14.036891 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -123.874488526589658 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4266 % Double Excitation Contribution (+/-): 0.0766 % / 0.4968 % ||T1||/||T2|| : 13.1683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.959487 | | 2 1 | 2 5 | 22 | | -0.265090 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.023515 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.026639 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.020992 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.016466 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.018958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.199426 Printed all double excitations greater than 0.015144 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4982 % Double Excitation Contribution (+/-): 0.2625 % / 1.2393 % ||T1||/||T2|| : 8.0985 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.343844 | | 2 1 | 1 5 | 21 | | 0.243025 | | 2 1 | 2 5 | 22 | | 0.892156 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | -0.025127 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.037537 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.032573 | | 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.025458 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.027433 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.040519 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.031304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198492 Printed all double excitations greater than 0.024510 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136156 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136704 3.719910 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136704 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136704 3.719897 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.253631076079671 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4393 % Double Excitation Contribution (+/-): 0.0745 % / 0.4862 % ||T1||/||T2|| : 13.3174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.959276 | | 2 1 | 2 5 | 22 | | -0.266020 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.023305 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.026554 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.020899 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.015864 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.018318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.199439 Printed all double excitations greater than 0.014976 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.560094 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2439206327 6.6374180538 2 0.5211983704 14.1825291075 3 0.5510647545 14.9952347602 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.146414151974028 @@ 3 2 -123.869136414264815 @@ 3 3 -123.839270030164499 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5295 % Double Excitation Contribution : 5.4705 % ||T1||/||T2|| : 4.1569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.950388 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.103264 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.049739 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.095802 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.063884 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.060659 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.063884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.194453 Printed all double excitations greater than 0.046778 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.2150 % Double Excitation Contribution : 15.7850 % ||T1||/||T2|| : 2.3098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | -0.335768 | | 3 1 | 2 5 | 22 | | 0.833043 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.282357 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.084431 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.081632 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.151811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.183537 Printed all double excitations greater than 0.079461 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.2059 % Double Excitation Contribution : 19.7941 % ||T1||/||T2|| : 2.0130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.777100 | | 3 1 | 2 5 | 22 | | 0.381580 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.089662 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.117472 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.113516 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.129520 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.238222 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.134732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9359 Printed all single excitations greater than 0.179116 Printed all double excitations greater than 0.088981 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= 0.551065 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243945 6.638084 2 0.521234 14.183487 3 0.551122 14.996789 Converged root to diff. -0.000057 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.839212901166817 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5308 % Double Excitation Contribution : 5.4692 % ||T1||/||T2|| : 4.1574 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.950387 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.103261 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.049738 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.095805 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.063886 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.060660 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.063886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.194454 Printed all double excitations greater than 0.046773 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.2408 % Double Excitation Contribution : 15.7592 % ||T1||/||T2|| : 2.3120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | -0.335285 | | 3 1 | 2 5 | 22 | | 0.833372 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.282455 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.084496 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.081323 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.151302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.183566 Printed all double excitations greater than 0.079396 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.2643 % Double Excitation Contribution : 19.7357 % ||T1||/||T2|| : 2.0167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.777808 | | 3 1 | 2 5 | 22 | | 0.380813 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.089612 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.117410 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.113184 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.129177 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.237708 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.134440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9359 Printed all single excitations greater than 0.179181 Printed all double excitations greater than 0.088850 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= 0.521234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244031 6.640414 2 0.521347 14.186581 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= 0.521347 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244030 6.640406 2 0.521347 14.186570 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -123.868987913173797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5393 % Double Excitation Contribution : 5.4607 % ||T1||/||T2|| : 4.1609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.950406 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.103179 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.049699 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.095775 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.063880 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.060656 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.063880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.194463 Printed all double excitations greater than 0.046736 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.3414 % Double Excitation Contribution : 15.6586 % ||T1||/||T2|| : 2.3208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | -0.333862 | | 3 1 | 2 5 | 22 | | 0.834487 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.282707 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.084431 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.080262 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.149567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.183675 Printed all double excitations greater than 0.079142 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244030 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244718 6.659125 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244718 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244717 6.659088 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.145617787076930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6022 % Double Excitation Contribution : 5.3978 % ||T1||/||T2|| : 4.1864 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.950526 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.102536 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.049541 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.095577 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.063877 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.060609 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.063877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.194527 Printed all double excitations greater than 0.046467 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.531916 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1361335987 3.7043836584 2 0.5158305852 14.0364642411 3 0.5213091677 14.1855440557 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.254201185987327 @@ 3 2 -123.874504199501786 @@ 3 3 -123.869025616952598 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4264 % Double Excitation Contribution (+/-): 0.0767 % / 0.4970 % ||T1||/||T2|| : 13.1657 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.959495 | | 3 1 | 2 5 | 22 | | -0.265057 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.023513 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.026638 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.020991 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.016484 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.018977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.199426 Printed all double excitations greater than 0.015147 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4892 % Double Excitation Contribution (+/-): 0.2646 % / 1.2463 % ||T1||/||T2|| : 8.0739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.344870 | | 3 1 | 1 5 | 21 | | 0.242993 | | 3 1 | 2 5 | 22 | | 0.891685 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | -0.025191 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.037485 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.032560 | | 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.025442 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.027604 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.040538 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.031912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198483 Printed all double excitations greater than 0.024583 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2852 % Double Excitation Contribution (+/-): 3.0549 % / 9.6599 % ||T1||/||T2|| : 2.6201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.850233 | | 3 1 | 2 4 | 17 | | -0.221660 | | 3 1 | 2 5 | 22 | | -0.305235 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.163085 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.146576 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.204808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.186853 Printed all double excitations greater than 0.071316 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= 0.521309 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136149 3.704816 2 0.515843 14.036804 3 0.521459 14.189624 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= 0.521459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136149 3.704811 2 0.515843 14.036801 3 0.521459 14.189621 Converged root to diff. 0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.868875777258154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4266 % Double Excitation Contribution (+/-): 0.0766 % / 0.4968 % ||T1||/||T2|| : 13.1683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.959489 | | 3 1 | 2 5 | 22 | | -0.265082 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.023514 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.026639 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.020993 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.016466 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.018957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.199426 Printed all double excitations greater than 0.015144 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4982 % Double Excitation Contribution (+/-): 0.2625 % / 1.2393 % ||T1||/||T2|| : 8.0985 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.343844 | | 3 1 | 1 5 | 21 | | 0.243015 | | 3 1 | 2 5 | 22 | | 0.892158 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | -0.025127 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.037537 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.032573 | | 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.025458 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.027434 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.040519 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.031304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198492 Printed all double excitations greater than 0.024510 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5425 % Double Excitation Contribution (+/-): 2.9891 % / 9.4684 % ||T1||/||T2|| : 2.6509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.851162 | | 3 1 | 2 4 | 17 | | -0.221894 | | 3 1 | 2 5 | 22 | | -0.306539 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.161400 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.144610 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.202102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.187128 Printed all double excitations greater than 0.070590 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= 0.515843 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136156 3.704994 2 0.515846 14.036891 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -123.874488526589673 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4266 % Double Excitation Contribution (+/-): 0.0766 % / 0.4968 % ||T1||/||T2|| : 13.1683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.959487 | | 3 1 | 2 5 | 22 | | -0.265090 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.023515 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.026639 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.020992 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.016466 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.018958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.199426 Printed all double excitations greater than 0.015144 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4982 % Double Excitation Contribution (+/-): 0.2625 % / 1.2393 % ||T1||/||T2|| : 8.0985 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.343844 | | 3 1 | 1 5 | 21 | | 0.243025 | | 3 1 | 2 5 | 22 | | 0.892156 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | -0.025127 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.037537 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.032573 | | 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.025458 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.027433 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.040519 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.031304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198492 Printed all double excitations greater than 0.024510 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136156 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136704 3.719910 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136704 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136704 3.719897 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.253631076079671 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4393 % Double Excitation Contribution (+/-): 0.0745 % / 0.4862 % ||T1||/||T2|| : 13.3174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.959276 | | 3 1 | 2 5 | 22 | | -0.266020 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.023305 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.026554 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.020899 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.015864 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.018318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.199439 Printed all double excitations greater than 0.014976 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.478872 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4115052039 11.1976262083 2 0.4433552325 12.0643095736 3 0.4615322738 12.5589320268 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.978829580777372 @@ 4 2 -123.946979552177794 @@ 4 3 -123.928802510932243 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.4543 % Double Excitation Contribution : 66.5457 % ||T1||/||T2|| : 0.7090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.385343 | | 3 2 | 1 1 | 11 | | 0.385343 | | 4 1 | 1 5 | 9 | | 0.144492 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.734276 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.203785 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.203785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.115679 Printed all double excitations greater than 0.163151 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0303 % Double Excitation Contribution : 8.9697 % ||T1||/||T2|| : 3.1857 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.655845 | | 3 2 | 1 1 | 11 | | 0.655845 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.090501 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.064182 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.090501 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.090501 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.064182 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.090501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.190820 Printed all double excitations greater than 0.059899 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.0939 % Double Excitation Contribution : 40.9061 % ||T1||/||T2|| : 1.2019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.523202 | | 3 2 | 1 1 | 11 | | 0.523202 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.539898 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.147081 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.147081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.153745 Printed all double excitations greater than 0.127916 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= 0.461532 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411651 11.201588 2 0.443389 12.065228 3 0.461621 12.561341 Converged root to diff. -0.000089 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.928713984386732 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.5839 % Double Excitation Contribution : 66.4161 % ||T1||/||T2|| : 0.7111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.386151 | | 3 2 | 1 1 | 11 | | 0.386151 | | 4 1 | 1 5 | 9 | | 0.144429 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.733482 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.203642 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.203642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.115903 Printed all double excitations greater than 0.162992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0568 % Double Excitation Contribution : 8.9432 % ||T1||/||T2|| : 3.1909 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.655946 | | 3 2 | 1 1 | 11 | | 0.655946 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.090268 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.064086 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.090268 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.090268 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.064086 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.090268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.190847 Printed all double excitations greater than 0.059810 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.9878 % Double Excitation Contribution : 41.0122 % ||T1||/||T2|| : 1.1993 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.522704 | | 3 2 | 1 1 | 11 | | 0.522704 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.541000 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.147451 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.147451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9395 Printed all single excitations greater than 0.153607 Printed all double excitations greater than 0.128081 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= 0.443389 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411799 11.205633 2 0.443426 12.066231 Converged root to diff. -0.000037 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.946908937716969 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.7172 % Double Excitation Contribution : 66.2828 % ||T1||/||T2|| : 0.7132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.386985 | | 3 2 | 1 1 | 11 | | 0.386985 | | 4 1 | 1 5 | 9 | | 0.144351 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.732675 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.203478 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.203478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.116133 Printed all double excitations greater than 0.162828 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0852 % Double Excitation Contribution : 8.9148 % ||T1||/||T2|| : 3.1965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.656056 | | 3 2 | 1 1 | 11 | | 0.656056 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.090029 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.063956 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.090029 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.090029 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.063956 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.090029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.190877 Printed all double excitations greater than 0.059715 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.411799 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412052 11.212511 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.412052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412050 11.212458 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -123.978284505272242 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.9534 % Double Excitation Contribution : 66.0466 % ||T1||/||T2|| : 0.7170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.388456 | | 3 2 | 1 1 | 11 | | 0.388456 | | 4 1 | 1 5 | 9 | | 0.144223 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.731235 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.203192 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.203192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.116539 Printed all double excitations greater than 0.162538 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.465030 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3921939541 10.6721403700 2 0.4309367879 11.7263865068 3 0.4521807786 12.3044648976 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.998140830594267 @@ 4 2 -123.959397996760572 @@ 4 3 -123.938154006144643 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.1764 % Double Excitation Contribution (+/-): 1.5384 % / 56.2852 % ||T1||/||T2|| : 0.8540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.446931 | | 3 2 | 1 1 | 11 | | -0.446931 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.678519 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.197684 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.197684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.129887 Printed all double excitations greater than 0.152084 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1869 % Double Excitation Contribution (+/-): 0.6399 % / 2.1733 % ||T1||/||T2|| : 5.8777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.675975 | | 3 2 | 1 1 | 11 | | 0.675975 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.044468 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.033983 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.037861 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.037861 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.033983 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.044468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.197167 Printed all double excitations greater than 0.033545 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8922 % Double Excitation Contribution (+/-): 0.7111 % / 7.3966 % ||T1||/||T2|| : 3.3666 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.658856 | | 3 2 | 1 1 | 11 | | -0.658856 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.198188 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.057378 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.057378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.191721 Printed all double excitations greater than 0.056948 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= 0.452181 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392335 10.675983 2 0.430954 11.726866 3 0.452229 12.305775 Converged root to diff. -0.000048 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.938105869663673 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.3023 % Double Excitation Contribution (+/-): 1.5334 % / 56.1644 % ||T1||/||T2|| : 0.8563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.447596 | | 3 2 | 1 1 | 11 | | -0.447596 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.677778 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.197513 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.197513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.130080 Printed all double excitations greater than 0.151918 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1922 % Double Excitation Contribution (+/-): 0.6389 % / 2.1689 % ||T1||/||T2|| : 5.8835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.675996 | | 3 2 | 1 1 | 11 | | 0.675996 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.044386 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.033956 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.037786 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.037786 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.033956 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.044386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.197172 Printed all double excitations greater than 0.033513 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8773 % Double Excitation Contribution (+/-): 0.7101 % / 7.4126 % ||T1||/||T2|| : 3.3632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.658807 | | 3 2 | 1 1 | 11 | | -0.658807 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.198665 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.057540 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.057540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.191705 Printed all double excitations greater than 0.057001 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= 0.430954 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392564 10.682204 2 0.430970 11.727287 Converged root to diff. -0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.959364893290271 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.5067 % Double Excitation Contribution (+/-): 1.5239 % / 55.9694 % ||T1||/||T2|| : 0.8598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.448677 | | 3 2 | 1 1 | 11 | | -0.448677 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.676602 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.197221 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.197221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.130394 Printed all double excitations greater than 0.151649 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2029 % Double Excitation Contribution (+/-): 0.6372 % / 2.1599 % ||T1||/||T2|| : 5.8951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.676040 | | 3 2 | 1 1 | 11 | | 0.676040 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.044225 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.033880 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.037623 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.037623 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.033880 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.044225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.197183 Printed all double excitations greater than 0.033449 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.392564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392971 10.693277 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.392971 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392969 10.693223 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -123.997366057340940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.8713 % Double Excitation Contribution (+/-): 1.5087 % / 55.6200 % ||T1||/||T2|| : 0.8663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.450599 | | 3 2 | 1 1 | 11 | | -0.450599 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.674471 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.196704 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.196704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.130952 Printed all double excitations greater than 0.151167 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.1083821692 Total MP2 energy: -124.3680373265 Total CC2 energy: -124.3731942976 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3945496 | 10.73624 | 86593.628 | 97.32 | | ^1A1 | 2 | 0.4386515 | 11.93632 | 96272.880 | 95.13 | | ^1A1 | 3 | 0.4919135 | 13.38565 | 107962.526 | 93.10 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3460969 | 9.41778 | 75959.497 | 99.49 | | ^3A1 | 2 | 0.4108696 | 11.18033 | 90175.453 | 98.37 | | ^3A1 | 3 | 0.4258134 | 11.58697 | 93455.241 | 98.20 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2464442 | 6.70609 | 54088.247 | 97.52 | | ^1B1 | 2 | 0.5358710 | 14.58179 | 117610.087 | 96.28 | | ^1B1 | 3 | 0.5540010 | 15.07513 | 121589.168 | 94.94 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1289083 | 3.50777 | 28292.102 | 99.73 | | ^3B1 | 2 | 0.5112006 | 13.91048 | 112195.564 | 99.25 | | ^3B1 | 3 | 0.5260147 | 14.31359 | 115446.885 | 98.47 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2464442 | 6.70609 | 54088.247 | 97.52 | | ^1B2 | 2 | 0.5358710 | 14.58179 | 117610.087 | 96.28 | | ^1B2 | 3 | 0.5540010 | 15.07513 | 121589.168 | 94.94 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1289083 | 3.50777 | 28292.102 | 99.73 | | ^3B2 | 2 | 0.5112006 | 13.91048 | 112195.564 | 99.25 | | ^3B2 | 3 | 0.5260147 | 14.31359 | 115446.885 | 98.47 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4384351 | 11.93043 | 96225.390 | 94.30 | | ^1A2 | 2 | 0.4386526 | 11.93634 | 96273.113 | 93.65 | | ^1A2 | 3 | 0.7977409 | 21.70763 | 175083.889 | 92.82 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4258179 | 11.58709 | 93456.216 | 98.20 | | ^3A2 | 2 | 0.4369233 | 11.88929 | 95893.581 | 97.97 | | ^3A2 | 3 | 0.7981565 | 21.71894 | 175175.095 | 97.54 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.9786446917 2 ^1A1 -123.9345427775 3 ^1A1 -123.8812808308 1 ^3A1 -124.0270973625 2 ^3A1 -123.9623246983 3 ^3A1 -123.9473808840 1 ^1B1 -124.1267501068 2 ^1B1 -123.8373233058 3 ^1B1 -123.8191932804 1 ^3B1 -124.2442859947 2 ^3B1 -123.8619936914 3 ^3B1 -123.8471795815 1 ^1B2 -124.1267501068 2 ^1B2 -123.8373233058 3 ^1B2 -123.8191932804 1 ^3B2 -124.2442859947 2 ^3B2 -123.8619936914 3 ^3B2 -123.8471795815 1 ^1A2 -123.9347591548 2 ^1A2 -123.9345417145 3 ^1A2 -123.5754533931 1 ^3A2 -123.9473764406 2 ^3A2 -123.9362709896 3 ^3A2 -123.5750378275 Total SCF energy: -124.1083821692 Total RSTAR energy: -124.3731942976 Total CCSD energy: -124.3831301874 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3982282 | 10.83634 | 87400.991 | 94.98 | | ^1A1 | 2 | 0.4263881 | 11.60261 | 93581.372 | 70.27 | | ^1A1 | 3 | 0.4788716 | 13.03076 | 105100.167 | 48.76 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3530134 | 9.60598 | 77477.484 | 99.08 | | ^3A1 | 2 | 0.4139761 | 11.26486 | 90857.262 | 98.24 | | ^3A1 | 3 | 0.4309721 | 11.72735 | 94587.439 | 98.12 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2468701 | 6.71768 | 54181.728 | 95.13 | | ^1B1 | 2 | 0.5264869 | 14.32644 | 115550.523 | 88.31 | | ^1B1 | 3 | 0.5600939 | 15.24093 | 122926.410 | 90.52 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1368236 | 3.72316 | 30029.318 | 99.52 | | ^3B1 | 2 | 0.5184439 | 14.10758 | 113785.283 | 99.01 | | ^3B1 | 3 | 0.5319156 | 14.47416 | 116741.977 | 97.85 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2468701 | 6.71768 | 54181.728 | 95.13 | | ^1B2 | 2 | 0.5264869 | 14.32644 | 115550.523 | 88.31 | | ^1B2 | 3 | 0.5600939 | 15.24093 | 122926.410 | 90.52 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1368236 | 3.72316 | 30029.318 | 99.52 | | ^3B2 | 2 | 0.5184439 | 14.10758 | 113785.283 | 99.01 | | ^3B2 | 3 | 0.5319156 | 14.47416 | 116741.977 | 97.85 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4263883 | 11.60262 | 93581.415 | 58.71 | | ^1A2 | 2 | 0.4451378 | 12.11282 | 97696.453 | 94.03 | | ^1A2 | 3 | 0.4788717 | 13.03076 | 105100.188 | 35.78 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4152900 | 11.30062 | 91145.628 | 72.82 | | ^3A2 | 2 | 0.4309704 | 11.72730 | 94587.078 | 98.12 | | ^3A2 | 3 | 0.4650305 | 12.65412 | 102062.394 | 81.45 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.9849019658 2 ^1A1 -123.9567420777 3 ^1A1 -123.9042585856 1 ^3A1 -124.0301167908 2 ^3A1 -123.9691540384 3 ^3A1 -123.9521580989 1 ^1B1 -124.1362600680 2 ^1B1 -123.8566432608 3 ^1B1 -123.8230362466 1 ^3B1 -124.2463065466 2 ^3B1 -123.8646862884 3 ^3B1 -123.8512145971 1 ^1B2 -124.1362600680 2 ^1B2 -123.8566432608 3 ^1B2 -123.8230362466 1 ^3B2 -124.2463065466 2 ^3B2 -123.8646862884 3 ^3B2 -123.8512145971 1 ^1A2 -123.9567418815 2 ^1A2 -123.9379923920 3 ^1A2 -123.9042584916 1 ^3A2 -123.9678401461 2 ^3A2 -123.9521597443 3 ^3A2 -123.9180997007 Total SCF energy: -124.1083821692 Total RSTAR energy: -124.3831301874 Total CC3 energy: -124.3903347847 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3908661 | 10.63601 | 85785.186 | 93.79 | | ^1A1 | 2 | 0.4120504 | 11.21246 | 90434.600 | 46.82 | | ^1A1 | 3 | 0.4616217 | 12.56137 | 101314.259 | 70.10 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3463891 | 9.42573 | 76023.627 | 98.84 | | ^3A1 | 2 | 0.4153936 | 11.30343 | 91168.352 | 97.43 | | ^3A1 | 3 | 0.4309779 | 11.72750 | 94588.707 | 97.20 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2447170 | 6.65909 | 53709.172 | 94.60 | | ^1B1 | 2 | 0.5213469 | 14.18657 | 114422.411 | 84.34 | | ^1B1 | 3 | 0.5511219 | 14.99679 | 120957.271 | 80.26 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1367037 | 3.71990 | 30002.996 | 99.44 | | ^3B1 | 2 | 0.5158463 | 14.03689 | 113215.166 | 98.50 | | ^3B1 | 3 | 0.5214590 | 14.18962 | 114447.022 | 87.54 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2447170 | 6.65909 | 53709.172 | 94.60 | | ^1B2 | 2 | 0.5213469 | 14.18657 | 114422.411 | 84.34 | | ^1B2 | 3 | 0.5511219 | 14.99679 | 120957.271 | 80.26 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1367037 | 3.71990 | 30002.996 | 99.44 | | ^3B2 | 2 | 0.5158463 | 14.03689 | 113215.166 | 98.50 | | ^3B2 | 3 | 0.5214590 | 14.18962 | 114447.022 | 87.54 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4120503 | 11.21246 | 90434.582 | 33.95 | | ^1A2 | 2 | 0.4434258 | 12.06623 | 97320.723 | 91.09 | | ^1A2 | 3 | 0.4616208 | 12.56134 | 101314.054 | 58.99 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3929687 | 10.69322 | 86246.666 | 42.87 | | ^3A2 | 2 | 0.4309699 | 11.72729 | 94586.957 | 97.20 | | ^3A2 | 3 | 0.4522289 | 12.30577 | 99252.774 | 91.88 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.9994687137 2 ^1A1 -123.9782844249 3 ^1A1 -123.9287130508 1 ^3A1 -124.0439456477 2 ^3A1 -123.9749412032 3 ^3A1 -123.9593569217 1 ^1B1 -124.1456177871 2 ^1B1 -123.8689879132 3 ^1B1 -123.8392129012 1 ^3B1 -124.2536310761 2 ^3B1 -123.8744885266 3 ^3B1 -123.8688757773 1 ^1B2 -124.1456177871 2 ^1B2 -123.8689879132 3 ^1B2 -123.8392129012 1 ^3B2 -124.2536310761 2 ^3B2 -123.8744885266 3 ^3B2 -123.8688757773 1 ^1A2 -123.9782845053 2 ^1A2 -123.9469089377 3 ^1A2 -123.9287139844 1 ^3A2 -123.9973660573 2 ^3A2 -123.9593648933 3 ^3A2 -123.9381058697 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1453.167 192.999 Date and time (Linux) : Wed Oct 9 15:36:04 2019 Host name : nazare065.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 24 minutes 13 seconds Total wall time used in DALTON: 3 minutes 13 seconds Date and time (Linux) : Wed Oct 9 15:36:04 2019 Host name : nazare065.cluster