************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 16:18:45 2019 Host name : nazare065.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ 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 1.700 ******************************************************************* *********** 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-pVTZ" 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-pVTZ" 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 0.62370037 Isotope 1 5 : 0.00000000 0.00000000 -1.07629963 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-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- B 1 5.0000 47 35 [10s5p2d1f|4s3p2d1f] F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 14.0000 94 70 ---------------------------------------------------------------------- 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 -1.0762996327 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6237003673 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 : 0.899601 0.000000 Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 0.899601 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 5.640847 0.000000 1.000000 0.000000 IC 5.640847 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 89592.76 MHz ( 2.988493 cm-1) @ Nuclear repulsion energy : 26.470588235294 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 32 16 16 6 Symmetry A1 ( 1) 1 B s 1 2 B s 2 3 B s 3 4 B s 4 5 B pz 7 6 B pz 10 7 B pz 13 8 B dxx 14 9 B dyy 17 10 B dzz 19 11 B dxx 20 12 B dyy 23 13 B dzz 25 14 B fxxz 28 15 B fyyz 33 16 B fzzz 35 17 F s 36 18 F s 37 19 F s 38 20 F s 39 21 F pz 42 22 F pz 45 23 F pz 48 24 F dxx 49 25 F dyy 52 26 F dzz 54 27 F dxx 55 28 F dyy 58 29 F dzz 60 30 F fxxz 63 31 F fyyz 68 32 F fzzz 70 Symmetry B1 ( 2) 33 B px 5 34 B px 8 35 B px 11 36 B dxz 16 37 B dxz 22 38 B fxxx 26 39 B fxyy 29 40 B fxzz 31 41 F px 40 42 F px 43 43 F px 46 44 F dxz 51 45 F dxz 57 46 F fxxx 61 47 F fxyy 64 48 F fxzz 66 Symmetry B2 ( 3) 49 B py 6 50 B py 9 51 B py 12 52 B dyz 18 53 B dyz 24 54 B fxxy 27 55 B fyyy 32 56 B fyzz 34 57 F py 41 58 F py 44 59 F py 47 60 F dyz 53 61 F dyz 59 62 F fxxy 62 63 F fyyy 67 64 F fyzz 69 Symmetry A2 ( 4) 65 B dxy 15 66 B dxy 21 67 B fxyz 30 68 F dxy 50 69 F dxy 56 70 F fxyz 65 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 0.23180514 0.58918986 1.96532583 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 757487 ( 24.5% ) HERMIT - Megabytes written: 8.677 Time used in TWOINT is 0.64 seconds Total CPU time used in HERMIT: 0.68 seconds Total wall time used in HERMIT: 0.19 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 -26.388337 -7.755253 -1.795357 -0.772690 -0.352796 -0.120668 Huckel EWMO eigenvalues for symmetry : 2 -0.812556 -0.227344 Huckel EWMO eigenvalues for symmetry : 3 -0.812556 -0.227344 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:18:45 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 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** 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 -Implicit frozen core calculation -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 ) CPU time used in FORMSUP is 0.22 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -123.392123860 3.29D+00 -1.23D+02 5 1 1 0 Virial theorem: -V/T = 1.989851 @ MULPOP B 0.16; F -0.16; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -123.810138374 9.20D-01 -4.18D-01 5 1 1 0 Virial theorem: -V/T = 1.971120 @ MULPOP B -0.27; F 0.27; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -123.837926317 2.41D-01 -2.78D-02 5 1 1 0 Virial theorem: -V/T = 1.983097 @ MULPOP B -0.37; F 0.37; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -123.841345115 7.37D-02 -3.42D-03 5 1 1 0 Virial theorem: -V/T = 1.980360 @ MULPOP B -0.34; F 0.34; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -123.841766312 1.48D-02 -4.21D-04 5 1 1 0 Virial theorem: -V/T = 1.981009 @ MULPOP B -0.35; F 0.35; ----------------------------------------------------------------------------- @ 6 -123.841801571 2.48D-03 -3.53D-05 5 1 1 0 Virial theorem: -V/T = 1.980939 @ MULPOP B -0.36; F 0.36; ----------------------------------------------------------------------------- @ 7 -123.841802724 4.29D-04 -1.15D-06 5 1 1 0 Virial theorem: -V/T = 1.980955 @ MULPOP B -0.36; F 0.36; ----------------------------------------------------------------------------- @ 8 -123.841802746 5.37D-05 -2.15D-08 5 1 1 0 Virial theorem: -V/T = 1.980952 @ MULPOP B -0.36; F 0.36; ----------------------------------------------------------------------------- @ 9 -123.841802746 6.85D-06 -3.54D-10 5 1 1 0 Virial theorem: -V/T = 1.980952 @ MULPOP B -0.36; F 0.36; ----------------------------------------------------------------------------- @ 10 -123.841802746 7.49D-07 -3.24D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -123.841802746152 7.49D-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 -26.44833458 -7.63824455 -1.91148982 -0.98897431 -0.36338160 0.15627125 0.24042337 0.54424496 0.54455749 0.76702985 0.92967223 0.95997124 1.55756084 1.73988211 1.94912887 2.05107368 2.32606450 2.39340210 2.86051681 3.38862027 3.61474549 4.49768076 4.93705782 6.48471037 7.45495377 2 B1 -0.92251755 0.13593264 0.37271010 0.70033464 0.93252636 1.22008471 1.92757925 2.06863878 2.39085507 2.51049428 3.37429396 5.27053173 7.24373757 7.63997640 9.03723459 10.29732448 3 B2 -0.92251755 0.13593264 0.37271010 0.70033464 0.93252636 1.22008471 1.92757925 2.06863878 2.39085507 2.51049428 3.37429396 5.27053173 7.24373757 7.63997640 9.03723459 10.29732448 4 A2 0.54424496 1.73988211 2.05107368 2.86051681 7.45495377 9.01773141 E(LUMO) : 0.13593264 au (symmetry 3) - E(HOMO) : -0.36338160 au (symmetry 1) ------------------------------------------ gap : 0.49931424 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.383 0.077 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -123.841802746152 @ Nuclear repulsion: 26.470588235294 @ Electronic energy: -150.312390981446 @ Final gradient norm: 0.000000748685 Date and time (Linux) : Wed Oct 9 16:18:46 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 0.0016 0.9952 -0.0644 0.0354 0.0040 0.0166 -0.0956 2 B :s 0.0059 0.0042 0.3961 -0.4326 0.6989 -0.0326 -0.0391 3 B :s 0.0008 0.0118 -0.0163 0.0080 -0.0449 -0.6842 0.7023 4 B :s -0.0030 -0.0052 -0.1409 0.1816 0.3128 2.8719 -3.4176 5 B :pz 0.0011 0.0470 0.5097 -0.5973 -0.6442 0.2602 -0.2286 6 B :pz 0.0031 -0.0307 -0.1980 0.2231 0.1382 -0.5852 -0.9290 7 B :pz -0.0003 -0.0160 -0.1795 0.2213 0.1209 0.9988 1.1085 8 B :dxx -0.0001 -0.0022 -0.0160 0.0139 0.0066 -0.0729 0.1302 9 B :dyy -0.0001 -0.0022 -0.0160 0.0139 0.0066 -0.0729 0.1302 10 B :dzz 0.0001 0.0051 0.0326 -0.0303 -0.0203 -0.1045 0.0633 11 B :dxx 0.0002 0.0003 -0.0180 0.0163 -0.0054 -0.4750 0.6642 12 B :dyy 0.0002 0.0003 -0.0180 0.0163 -0.0054 -0.4750 0.6642 13 B :dzz 0.0007 0.0009 0.0065 -0.0122 -0.0307 -0.4043 0.6516 14 B :fxxz -0.0001 0.0006 0.0041 -0.0071 -0.0020 0.0529 0.0570 15 B :fyyz -0.0001 0.0006 0.0041 -0.0071 -0.0020 0.0529 0.0570 16 B :fzzz -0.0002 0.0022 0.0140 -0.0149 -0.0067 0.0570 0.0508 17 F :s 0.9941 -0.0048 -0.0156 0.0085 -0.0025 -0.0143 0.0051 18 F :s -0.0179 0.0071 0.9040 0.2770 -0.1453 -0.2215 -0.0651 19 F :s 0.0081 -0.0053 -0.0148 0.0154 0.0085 0.0678 0.0329 20 F :s -0.0061 0.0061 -0.2455 0.3107 -0.0216 -0.6009 0.1576 21 F :pz -0.0033 -0.0237 -0.2524 0.9946 0.0973 -0.1301 0.0657 22 F :pz 0.0021 0.0253 0.0928 -0.1140 -0.0317 -0.0057 -0.0994 23 F :pz 0.0026 0.0058 0.1034 -0.1604 -0.0335 -0.1137 -0.2783 27 F :dxx 0.0031 -0.0043 -0.0082 0.0137 0.0090 0.0415 0.0232 28 F :dyy 0.0031 -0.0043 -0.0082 0.0137 0.0090 0.0415 0.0232 29 F :dzz 0.0028 -0.0038 0.0042 -0.0011 0.0019 0.0816 0.0490 32 F :fzzz 0.0000 -0.0021 -0.0087 0.0100 0.0032 -0.0041 0.0028 Orbital 8 9 10 11 12 13 14 1 B :s -0.0000 0.1121 -0.0857 0.1767 -0.3321 0.1810 0.0000 2 B :s -0.0000 0.6752 -0.9023 0.9887 -1.8372 0.7686 -0.0000 3 B :s 0.0000 -0.8183 2.1120 0.5749 0.4291 -1.7606 -0.0000 4 B :s 0.0000 1.3571 -3.6208 -1.2908 -1.2305 0.8733 0.0000 5 B :pz 0.0000 0.2829 0.0855 0.6330 1.5535 1.8311 -0.0000 6 B :pz -0.0000 -2.2376 3.3181 -1.1140 -4.8528 -5.0410 0.0000 7 B :pz -0.0000 0.5832 -0.1663 -1.0553 0.0935 -0.0744 0.0000 8 B :dxx 0.0229 -0.0547 0.2430 0.0874 0.1281 0.1025 -0.1974 9 B :dyy -0.0229 -0.0547 0.2430 0.0874 0.1281 0.1025 0.1974 10 B :dzz 0.0000 -0.1184 0.3601 -0.0382 -0.0258 -0.5932 -0.0000 11 B :dxx -0.5087 -0.6998 0.9898 0.2248 0.8332 -0.5811 0.1702 12 B :dyy 0.5087 -0.6998 0.9898 0.2248 0.8332 -0.5811 -0.1702 13 B :dzz -0.0000 0.0094 2.3478 -0.6753 0.0072 -0.3000 0.0000 14 B :fxxz -0.0216 0.1524 -0.1539 0.1111 0.3636 0.4542 -0.3586 15 B :fyyz 0.0216 0.1524 -0.1539 0.1111 0.3636 0.4542 0.3586 16 B :fzzz -0.0000 0.1953 -0.0733 -0.0004 0.3003 0.4381 0.0000 17 F :s 0.0000 0.0189 -0.0118 0.0832 0.1035 -0.0226 -0.0000 18 F :s 0.0000 0.1917 -0.2474 -0.0137 0.5543 -0.3710 -0.0000 19 F :s 0.0000 -0.0549 -0.0484 -0.3506 0.3989 -0.1987 -0.0000 20 F :s 0.0000 0.2506 -3.7979 2.2927 -0.4906 2.7703 0.0000 21 F :pz -0.0000 -0.1606 -0.1940 -0.0862 0.0745 0.6456 0.0000 22 F :pz 0.0000 -0.3049 0.2493 -0.8909 -0.7374 -0.6349 -0.0000 23 F :pz 0.0000 -0.0547 0.2383 2.3515 0.8057 -1.0550 -0.0000 24 F :dxx -0.0053 -0.0072 -0.0042 -0.0473 0.0233 -0.0140 -0.0118 25 F :dyy 0.0053 -0.0072 -0.0042 -0.0473 0.0233 -0.0140 0.0118 26 F :dzz -0.0000 -0.0045 -0.0080 -0.0223 0.0395 -0.0221 0.0000 27 F :dxx -0.0095 -0.0696 -0.0019 -0.2411 0.2740 -0.2495 -0.1527 28 F :dyy 0.0095 -0.0696 -0.0019 -0.2411 0.2740 -0.2495 0.1527 29 F :dzz 0.0000 0.0684 -0.0897 -0.2808 0.4498 0.1461 -0.0000 30 F :fxxz 0.0016 0.0157 -0.0015 0.0530 0.0374 0.0216 -0.0083 31 F :fyyz -0.0016 0.0157 -0.0015 0.0530 0.0374 0.0216 0.0083 32 F :fzzz -0.0000 0.0056 -0.0033 0.0561 0.0209 0.0110 0.0000 Orbital 15 1 B :s -0.2790 2 B :s -0.1557 3 B :s 4.6381 4 B :s -3.1645 5 B :pz -0.1681 6 B :pz 6.4207 7 B :pz -0.0102 8 B :dxx 0.6123 9 B :dyy 0.6123 10 B :dzz 0.8038 11 B :dxx 1.1211 12 B :dyy 1.1211 13 B :dzz 2.5934 14 B :fxxz -0.2711 15 B :fyyz -0.2711 16 B :fzzz -0.0169 17 F :s 0.1461 18 F :s 0.7105 19 F :s 0.6798 20 F :s -12.7449 21 F :pz 0.1141 22 F :pz 0.7469 23 F :pz 1.7870 24 F :dxx 0.0391 25 F :dyy 0.0391 26 F :dzz 0.0538 27 F :dxx 0.5089 28 F :dyy 0.5089 29 F :dzz 0.5890 30 F :fxxz -0.0160 31 F :fyyz -0.0160 32 F :fzzz -0.0218 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.4616 -0.4883 0.3560 -0.1766 -1.5568 -3.9463 0.0000 2 B :px 0.1989 0.6235 1.8621 1.9147 1.3777 7.2788 -0.0000 3 B :px 0.1478 -0.9739 -1.0539 -0.1135 -0.2557 0.7027 -0.0000 4 B :dxz -0.0498 0.0277 0.0588 0.0074 -0.1717 0.3434 -0.0000 5 B :dxz -0.0065 -0.0239 -0.1872 1.7202 -1.0454 0.8360 -0.0000 6 B :fxxx -0.0031 -0.0512 -0.1112 -0.0978 -0.1608 -0.4768 0.2040 7 B :fxyy -0.0031 -0.0512 -0.1112 -0.0978 -0.1608 -0.4768 -0.6120 8 B :fxzz -0.0138 -0.0434 -0.1086 0.0262 -0.2688 -0.2543 -0.0000 9 F :px -0.9172 0.3059 -0.2471 -0.3106 -0.1495 0.3268 0.0000 10 F :px 0.0155 -0.0704 -0.0109 -0.3027 -0.8891 0.1456 -0.0000 11 F :px 0.0569 0.1599 -0.2797 -1.2518 2.6348 -2.1928 0.0000 12 F :dxz 0.0118 0.0005 -0.0126 -0.0126 0.0292 -0.0136 -0.0000 13 F :dxz 0.0273 0.0087 0.0045 0.0848 -0.0189 0.3400 -0.0000 14 F :fxxx -0.0006 0.0059 0.0001 0.0183 0.0645 -0.0073 0.0010 15 F :fxyy -0.0006 0.0059 0.0001 0.0183 0.0645 -0.0073 -0.0030 16 F :fxzz -0.0082 0.0050 -0.0060 0.0138 0.0590 -0.0473 0.0000 Orbital 8 9 10 11 1 B :px -0.6205 0.0567 -0.1138 2.2244 2 B :px 0.2980 -3.8385 4.1079 -0.4367 3 B :px -0.0209 0.4100 -0.5233 -0.5447 4 B :dxz 0.6573 -0.6267 -0.5017 1.3234 5 B :dxz -1.1894 -0.5072 0.0008 0.6725 6 B :fxxx -0.0242 0.6646 -0.5773 -0.0150 7 B :fxyy -0.0242 0.6646 -0.5773 -0.0150 8 B :fxzz -0.6472 -0.2879 -1.1144 0.5918 9 F :px -0.3762 -0.1293 0.1906 -1.7035 10 F :px 0.4465 1.3826 0.7321 1.7343 11 F :px 1.5673 0.7902 -0.1233 -1.6275 12 F :dxz -0.0068 0.0379 0.0122 -0.0089 13 F :dxz -0.4003 -0.0151 0.1684 1.4815 14 F :fxxx -0.0225 -0.0681 -0.0224 -0.1626 15 F :fxyy -0.0225 -0.0681 -0.0224 -0.1626 16 F :fxzz -0.0279 -0.0389 -0.0095 -0.1907 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.4616 -0.4883 0.3560 -0.1766 -1.5568 -3.9463 0.0000 2 B :py 0.1989 0.6235 1.8621 1.9147 1.3777 7.2788 -0.0000 3 B :py 0.1478 -0.9739 -1.0539 -0.1135 -0.2557 0.7027 -0.0000 4 B :dyz -0.0498 0.0277 0.0588 0.0074 -0.1717 0.3434 -0.0000 5 B :dyz -0.0065 -0.0239 -0.1872 1.7202 -1.0454 0.8360 -0.0000 6 B :fxxy -0.0031 -0.0512 -0.1112 -0.0978 -0.1608 -0.4768 -0.6120 7 B :fyyy -0.0031 -0.0512 -0.1112 -0.0978 -0.1608 -0.4768 0.2040 8 B :fyzz -0.0138 -0.0434 -0.1086 0.0262 -0.2688 -0.2543 -0.0000 9 F :py -0.9172 0.3059 -0.2471 -0.3106 -0.1495 0.3268 0.0000 10 F :py 0.0155 -0.0704 -0.0109 -0.3027 -0.8891 0.1456 -0.0000 11 F :py 0.0569 0.1599 -0.2797 -1.2518 2.6348 -2.1928 0.0000 12 F :dyz 0.0118 0.0005 -0.0126 -0.0126 0.0292 -0.0136 -0.0000 13 F :dyz 0.0273 0.0087 0.0045 0.0848 -0.0189 0.3400 -0.0000 14 F :fxxy -0.0006 0.0059 0.0001 0.0183 0.0645 -0.0073 -0.0030 15 F :fyyy -0.0006 0.0059 0.0001 0.0183 0.0645 -0.0073 0.0010 16 F :fyzz -0.0082 0.0050 -0.0060 0.0138 0.0590 -0.0473 0.0000 Orbital 8 9 10 11 1 B :py -0.6205 0.0567 -0.1138 2.2244 2 B :py 0.2980 -3.8385 4.1079 -0.4367 3 B :py -0.0209 0.4100 -0.5233 -0.5447 4 B :dyz 0.6573 -0.6267 -0.5017 1.3234 5 B :dyz -1.1894 -0.5072 0.0008 0.6725 6 B :fxxy -0.0242 0.6646 -0.5773 -0.0150 7 B :fyyy -0.0242 0.6646 -0.5773 -0.0150 8 B :fyzz -0.6472 -0.2879 -1.1144 0.5918 9 F :py -0.3762 -0.1293 0.1906 -1.7035 10 F :py 0.4465 1.3826 0.7321 1.7343 11 F :py 1.5673 0.7902 -0.1233 -1.6275 12 F :dyz -0.0068 0.0379 0.0122 -0.0089 13 F :dyz -0.4003 -0.0151 0.1684 1.4815 14 F :fxxy -0.0225 -0.0681 -0.0224 -0.1626 15 F :fyyy -0.0225 -0.0681 -0.0224 -0.1626 16 F :fyzz -0.0279 -0.0389 -0.0095 -0.1907 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :dxy -0.0459 0.3949 1.0402 0.5573 0.2835 0.1831 2 B :dxy 1.0173 -0.3404 -0.5556 0.0424 -0.0783 0.0737 3 B :fxyz 0.0432 0.7172 -0.4950 0.8664 0.2211 0.2755 4 F :dxy 0.0106 0.0236 -0.0032 0.0124 -0.2389 1.1665 5 F :dxy 0.0189 0.3053 0.1251 -1.2621 -0.0773 -0.8302 6 F :fxyz -0.0032 0.0166 -0.0169 0.0013 1.0150 0.2751 Total CPU time used in SIRIUS : 0.43 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 16:18:46 2019 Host name : nazare065.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4483 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.6382 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster MP2 energy : -124.1500934003058063 Iter. 1: Coupled cluster CC2 energy : -124.1500254147692743 Iter. 2: Coupled cluster CC2 energy : -124.1521100555169994 Iter. 3: Coupled cluster CC2 energy : -124.1524513838558050 Iter. 4: Coupled cluster CC2 energy : -124.1523867583731118 Iter. 5: Coupled cluster CC2 energy : -124.1523852374570680 Iter. 6: Coupled cluster CC2 energy : -124.1523880524619585 Iter. 7: Coupled cluster CC2 energy : -124.1523878246441512 Iter. 8: Coupled cluster CC2 energy : -124.1523877477624325 Iter. 9: Coupled cluster CC2 energy : -124.1523877512307052 CC2 energy converged to within 0.10D-07 is -124.152387751231 Final 2-norm of the CC vector function: 4.67843223D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.8418027462 Total MP2 energy: -124.1500934003 Total CC2 energy: -124.1523877512 +--------------------------------------------+ ! 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: 13665 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 57 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3158582327 8.5949397268 2 0.3971379439 10.8066731756 3 0.6039062062 16.4331238032 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.836529518496121 @@ 1 2 -123.755249807339709 @@ 1 3 -123.548481545046968 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3903 % Double Excitation Contribution : 2.6097 % ||T1||/||T2|| : 6.1089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.975068 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.076246 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.067866 | | 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.044310 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.036499 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.040355 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.040355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.197373 Printed all double excitations greater than 0.032309 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0456 % Double Excitation Contribution : 1.9544 % ||T1||/||T2|| : 7.0828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.977479 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.037507 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.085934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198036 Printed all double excitations greater than 0.027960 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1627 % Double Excitation Contribution : 3.8373 % ||T1||/||T2|| : 5.0060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 57 | | 0.979581 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.060312 | | 1 1 1 1 | 3 2 3 3 | 57 56 | 1652 | 0.042207 | | 1 1 1 1 | 4 3 3 3 | 58 57 | 1710 | 0.071814 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.070274 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.062902 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.070274 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.062902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.196125 Printed all double excitations greater than 0.039178 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 57 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2863108518 7.7909145921 2 0.3398434010 9.2476093551 3 0.5725475690 15.5798118785 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.866076899421600 @@ 1 2 -123.812544350258065 @@ 1 3 -123.579840182232317 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4756 % Double Excitation Contribution (+/-): 0.1032 % / 0.4212 % ||T1||/||T2|| : 13.7727 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.964130 | | 1 1 | 4 3 | 58 | | -0.203884 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.030485 | | 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.027670 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.018361 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.018361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.199475 Printed all double excitations greater than 0.014483 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6962 % Double Excitation Contribution (+/-): 0.0412 % / 0.2625 % ||T1||/||T2|| : 18.1161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.976508 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.026399 | | 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.013635 | | 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.014307 | | 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.016906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.199696 Printed all double excitations greater than 0.011023 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5216 % Double Excitation Contribution (+/-): 0.0871 % / 0.3913 % ||T1||/||T2|| : 14.4233 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 58 | | 0.965891 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.015994 | | 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.032137 | | 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | -0.023194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.199521 Printed all double excitations greater than 0.013833 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2799367370 7.6174661039 2 0.4456575568 12.1269590050 3 0.7282580288 19.8169090266 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.872451014270453 @@ 2 2 -123.706730194401288 @@ 2 3 -123.424129722398192 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0012 % Double Excitation Contribution : 2.9988 % ||T1||/||T2|| : 5.6874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.970723 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.071171 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.072509 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.040242 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.063204 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.040242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.196978 Printed all double excitations greater than 0.034634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4159 % Double Excitation Contribution : 2.5841 % ||T1||/||T2|| : 6.1399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.965508 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.058842 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.084816 | | 1 1 2 1 | 22 18 1 2 | 67 45 | 3499 | 0.036308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.197399 Printed all double excitations greater than 0.032150 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1193 % Double Excitation Contribution : 4.8807 % ||T1||/||T2|| : 4.4146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.890706 | | 2 1 | 2 2 | 17 | | 0.342752 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.071713 | | 2 1 1 1 | 2 23 3 1 | 32 23 | 1748 | -0.051212 | | 2 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.046594 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.062870 | | 1 1 2 1 | 2 23 1 1 | 47 23 | 1763 | -0.047461 | | 1 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.044839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.195058 Printed all double excitations greater than 0.044185 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1893961960 5.1537326567 2 0.3979658992 10.8292029866 3 0.7121145735 19.3776232619 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.962991555252529 @@ 2 2 -123.754421851993598 @@ 2 3 -123.440273177697847 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6939 % Double Excitation Contribution (+/-): 0.0550 % / 0.2511 % ||T1||/||T2|| : 18.0475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.880652 | | 2 1 | 2 3 | 32 | | -0.466378 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.016160 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.020285 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.012903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.199694 Printed all double excitations greater than 0.011065 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5424 % Double Excitation Contribution (+/-): 0.0701 % / 0.3875 % ||T1||/||T2|| : 14.7489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.460227 | | 2 1 | 2 3 | 32 | | 0.877697 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.018405 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.014985 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.014816 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.023154 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.022770 | | 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | -0.018098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199542 Printed all double excitations greater than 0.013529 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3355 % Double Excitation Contribution (+/-): 0.5447 % / 1.1198 % ||T1||/||T2|| : 7.6862 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.202361 | | 2 1 | 1 2 | 16 | | -0.867875 | | 2 1 | 2 2 | 17 | | 0.393891 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.027553 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.026169 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.030041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198329 Printed all double excitations greater than 0.025803 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2799367370 7.6174661039 2 0.4456575568 12.1269590050 3 0.7282580288 19.8169090266 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.872451014270453 @@ 3 2 -123.706730194401288 @@ 3 3 -123.424129722398177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0012 % Double Excitation Contribution : 2.9988 % ||T1||/||T2|| : 5.6874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.970723 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.071171 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.072509 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.040242 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.063204 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.040242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.196978 Printed all double excitations greater than 0.034634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4159 % Double Excitation Contribution : 2.5841 % ||T1||/||T2|| : 6.1399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.965508 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.058842 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.084816 | | 1 1 3 1 | 16 18 1 2 | 67 45 | 3499 | 0.036308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.197399 Printed all double excitations greater than 0.032150 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1193 % Double Excitation Contribution : 4.8807 % ||T1||/||T2|| : 4.4146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.890706 | | 3 1 | 2 2 | 17 | | 0.342752 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.062870 | | 3 1 1 1 | 2 23 3 1 | 32 23 | 1748 | -0.047461 | | 3 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.044839 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.071713 | | 4 1 2 1 | 2 23 1 1 | 47 23 | 1763 | -0.051212 | | 4 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.046594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.195058 Printed all double excitations greater than 0.044185 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1893961960 5.1537326567 2 0.3979658992 10.8292029866 3 0.7121145735 19.3776232619 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.962991555252515 @@ 3 2 -123.754421851993598 @@ 3 3 -123.440273177697833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6939 % Double Excitation Contribution (+/-): 0.0550 % / 0.2511 % ||T1||/||T2|| : 18.0475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.880652 | | 3 1 | 2 3 | 32 | | -0.466378 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.016160 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.020285 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.012903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.199694 Printed all double excitations greater than 0.011065 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5424 % Double Excitation Contribution (+/-): 0.0701 % / 0.3875 % ||T1||/||T2|| : 14.7489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.460227 | | 3 1 | 2 3 | 32 | | 0.877697 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.018405 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.014985 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.014816 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.023154 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.022770 | | 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | -0.018098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199542 Printed all double excitations greater than 0.013529 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3355 % Double Excitation Contribution (+/-): 0.5447 % / 1.1198 % ||T1||/||T2|| : 7.6862 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | -0.202361 | | 3 1 | 1 2 | 16 | | -0.867875 | | 3 1 | 2 2 | 17 | | 0.393891 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.030041 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.027553 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.026169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198329 Printed all double excitations greater than 0.025803 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6039071370 16.4331491313 2 0.6938676143 18.8810982445 3 0.6953048344 18.9202069932 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.548480614259446 @@ 4 2 -123.458520136897647 @@ 4 3 -123.457082916784302 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0698 % Double Excitation Contribution : 4.9302 % ||T1||/||T2|| : 4.3913 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.973998 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.139711 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.062554 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.062553 | | 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | -0.053139 | | 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | -0.059962 | | 2 1 3 1 | 13 2 1 2 | 46 29 | 7474 | 0.071400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.195008 Printed all double excitations greater than 0.044408 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9749 % Double Excitation Contribution : 4.0251 % ||T1||/||T2|| : 4.8831 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 | 34 | | -0.627142 | | 2 3 | 2 1 | 35 | | 0.277336 | | 3 2 | 1 1 | 19 | | 0.627294 | | 3 2 | 2 1 | 20 | | -0.277414 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.041906 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.041896 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.041896 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.041906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.195934 Printed all double excitations greater than 0.040125 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4476 % Double Excitation Contribution : 4.5524 % ||T1||/||T2|| : 4.5789 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 | 34 | | 0.629792 | | 2 3 | 2 1 | 35 | | -0.268439 | | 3 2 | 1 1 | 19 | | 0.629686 | | 3 2 | 2 1 | 20 | | -0.268403 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.047361 | | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.048671 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.043590 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.048680 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.043581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.195395 Printed all double excitations greater than 0.042673 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5785399843 15.7428737930 2 0.6797047424 18.4957068938 3 0.6926874712 18.8489849163 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.573847766954501 @@ 4 2 -123.472683008867421 @@ 4 3 -123.459700280029594 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6351 % Double Excitation Contribution (+/-): 0.0641 % / 0.3008 % ||T1||/||T2|| : 16.5236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.983503 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.020866 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.021374 | | 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | -0.019276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.199635 Printed all double excitations greater than 0.012082 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7375 % Double Excitation Contribution (+/-): 0.3402 % / 0.9223 % ||T1||/||T2|| : 8.8436 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 | 34 | | 0.615982 | | 2 3 | 2 1 | 35 | | -0.295134 | | 3 2 | 1 1 | 19 | | 0.616048 | | 3 2 | 2 1 | 20 | | -0.295174 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.007446 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.007442 | | 4 2 2 1 | 3 1 1 3 | 48 31 | (-) 2388 | -0.006619 | | 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | 0.006405 | | 4 2 2 1 | 3 2 1 3 | 48 32 | (-) 2466 | 0.006132 | | 1 2 3 1 | 3 1 1 1 | 54 1 | (-) 54 | 0.005292 | | 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | -0.005718 | | 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | -0.011513 | | 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | 0.008718 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | 0.011513 | | 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | -0.008719 | | 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | 0.005718 | | 3 1 1 2 | 1 9 3 1 | 31 54 | (-) 4165 | -0.006618 | | 3 1 1 2 | 2 9 3 1 | 32 54 | (-) 4166 | 0.006131 | | 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | -0.006404 | | 3 1 1 2 | 1 15 1 1 | 1 60 | (-) 4603 | 0.005292 | | 4 1 1 1 | 4 16 2 2 | 10 43 | (+) 8110 | -0.008098 | | 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | 0.008698 | | 4 1 1 1 | 1 16 3 2 | 13 43 | (+) 8113 | -0.006654 | | 4 1 1 1 | 1 16 3 2 | 13 43 | (-) 8113 | 0.007537 | | 4 1 1 1 | 2 16 3 2 | 14 43 | (+) 8114 | -0.005727 | | 4 1 1 1 | 2 16 3 2 | 14 43 | (-) 8114 | 0.005843 | | 4 1 1 1 | 3 16 3 2 | 15 43 | (+) 8115 | -0.008437 | | 4 1 1 1 | 3 16 3 2 | 15 43 | (-) 8115 | 0.009803 | | 4 1 1 1 | 5 16 3 2 | 17 43 | (+) 8117 | 0.007221 | | 4 1 1 1 | 5 16 3 2 | 17 43 | (-) 8117 | -0.007128 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.019589 | | 4 1 1 1 | 5 17 3 2 | 17 44 | (-) 8165 | -0.013098 | | 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | -0.013751 | | 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | -0.006852 | | 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | 0.007242 | | 4 1 1 1 | 5 19 1 2 | 5 46 | (-) 8249 | -0.006817 | | 4 1 1 1 | 1 19 2 2 | 7 46 | (+) 8251 | 0.008091 | | 4 1 1 1 | 1 19 2 2 | 7 46 | (-) 8251 | -0.005647 | | 4 1 1 1 | 2 24 1 3 | 2 78 | (+) 9782 | 0.007220 | | 4 1 1 1 | 2 24 1 3 | 2 78 | (-) 9782 | -0.007128 | | 4 1 1 1 | 3 24 2 3 | 9 78 | (+) 9789 | -0.004620 | | 4 1 1 1 | 3 24 2 3 | 9 78 | (-) 9789 | 0.005307 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.017106 | | 4 1 1 1 | 2 25 1 3 | 2 79 | (-) 9830 | -0.011709 | | 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | -0.012376 | | 4 1 1 1 | 4 25 1 3 | 4 79 | (-) 9832 | -0.011368 | | 4 1 1 1 | 5 25 1 3 | 5 79 | (-) 9833 | 0.006658 | | 4 1 1 1 | 4 25 2 3 | 10 79 | (-) 9838 | -0.004617 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.019587 | | 4 1 1 1 | 5 25 3 3 | 17 79 | (-) 9845 | -0.013095 | | 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | -0.013749 | | 4 1 1 1 | 4 27 3 3 | 16 81 | (+) 9940 | -0.005131 | | 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | -0.005685 | | 4 1 1 1 | 5 27 3 3 | 17 81 | (-) 9941 | 0.008073 | | 4 1 1 1 | 6 27 3 3 | 18 81 | (-) 9942 | 0.004570 | | 3 1 2 1 | 6 16 1 2 | 24 43 | (+) 8124 | -0.004621 | | 3 1 2 1 | 6 16 1 2 | 24 43 | (-) 8124 | 0.005307 | | 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.013289 | | 3 1 2 1 | 2 17 1 2 | 20 44 | (-) 8168 | 0.008238 | | 3 1 2 1 | 7 17 1 2 | 25 44 | (-) 8173 | -0.005325 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.017108 | | 3 1 2 1 | 14 17 1 2 | 32 44 | (+) 8180 | 0.005131 | | 3 1 2 1 | 14 17 1 2 | 32 44 | (-) 8180 | -0.011711 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | 0.012343 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | -0.012378 | | 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | -0.006592 | | 3 1 2 1 | 14 19 1 2 | 32 46 | (-) 8276 | 0.007639 | | 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | 0.005114 | | 3 1 2 1 | 1 23 1 3 | 19 77 | (+) 9751 | 0.004719 | | 3 1 2 1 | 4 23 1 3 | 22 77 | (+) 9754 | 0.004515 | | 3 1 2 1 | 5 23 1 3 | 23 77 | (+) 9755 | -0.005055 | | 3 1 2 1 | 5 23 1 3 | 23 77 | (-) 9755 | 0.006032 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.007032 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.004844 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | 0.008174 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.009595 | | 3 1 2 1 | 6 24 1 3 | 24 78 | (+) 9804 | -0.004770 | | 3 1 2 1 | 6 24 1 3 | 24 78 | (-) 9804 | -0.005609 | | 3 1 2 1 | 7 24 1 3 | 25 78 | (+) 9805 | -0.010408 | | 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | 0.007088 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | -0.006038 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | 0.009380 | | 3 1 2 1 | 11 24 1 3 | 29 78 | (+) 9809 | 0.005090 | | 3 1 2 1 | 11 24 1 3 | 29 78 | (-) 9809 | -0.005161 | | 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.013287 | | 3 1 2 1 | 2 25 1 3 | 20 79 | (-) 9848 | 0.008237 | | 3 1 2 1 | 7 25 1 3 | 25 79 | (-) 9853 | -0.005324 | | 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | -0.006590 | | 3 1 2 1 | 14 27 1 3 | 32 81 | (-) 9956 | 0.007637 | | 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | 0.005113 | | 2 1 3 1 | 1 15 1 2 | 34 42 | (+) 8086 | 0.004719 | | 2 1 3 1 | 4 15 1 2 | 37 42 | (+) 8089 | 0.004515 | | 2 1 3 1 | 5 15 1 2 | 38 42 | (+) 8090 | -0.005056 | | 2 1 3 1 | 5 15 1 2 | 38 42 | (-) 8090 | 0.006033 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.007033 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.004845 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | 0.008174 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.009596 | | 2 1 3 1 | 6 16 1 2 | 39 43 | (+) 8139 | 0.004771 | | 2 1 3 1 | 6 16 1 2 | 39 43 | (-) 8139 | 0.005609 | | 2 1 3 1 | 7 16 1 2 | 40 43 | (+) 8140 | -0.010408 | | 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | 0.007089 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | -0.006038 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | 0.009381 | | 2 1 3 1 | 11 16 1 2 | 44 43 | (+) 8144 | 0.005091 | | 2 1 3 1 | 11 16 1 2 | 44 43 | (-) 8144 | -0.005161 | | 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.011181 | | 2 1 3 1 | 1 17 1 2 | 34 44 | (-) 8182 | -0.011369 | | 2 1 3 1 | 2 17 1 2 | 35 44 | (+) 8183 | -0.007004 | | 2 1 3 1 | 2 17 1 2 | 35 44 | (-) 8183 | 0.006658 | | 2 1 3 1 | 7 17 1 2 | 40 44 | (+) 8188 | 0.004973 | | 2 1 3 1 | 7 17 1 2 | 40 44 | (-) 8188 | -0.004618 | | 2 1 3 1 | 2 19 1 2 | 35 46 | (-) 8279 | -0.004650 | | 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | -0.005686 | | 2 1 3 1 | 14 19 1 2 | 47 46 | (-) 8291 | 0.008074 | | 2 1 3 1 | 15 19 1 2 | 48 46 | (+) 8292 | -0.004919 | | 2 1 3 1 | 15 19 1 2 | 48 46 | (-) 8292 | 0.004571 | | 2 1 3 1 | 10 23 1 3 | 43 77 | (+) 9775 | -0.008097 | | 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | 0.008697 | | 2 1 3 1 | 13 23 1 3 | 46 77 | (+) 9778 | -0.006653 | | 2 1 3 1 | 13 23 1 3 | 46 77 | (-) 9778 | 0.007536 | | 2 1 3 1 | 14 23 1 3 | 47 77 | (+) 9779 | -0.005726 | | 2 1 3 1 | 14 23 1 3 | 47 77 | (-) 9779 | 0.005842 | | 2 1 3 1 | 15 23 1 3 | 48 77 | (+) 9780 | -0.008436 | | 2 1 3 1 | 15 23 1 3 | 48 77 | (-) 9780 | 0.009802 | | 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | -0.006851 | | 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | 0.007241 | | 2 1 3 1 | 5 26 1 3 | 38 80 | (-) 9914 | -0.006817 | | 2 1 3 1 | 7 26 1 3 | 40 80 | (+) 9916 | 0.008090 | | 2 1 3 1 | 7 26 1 3 | 40 80 | (-) 9916 | -0.005646 | | 2 1 3 1 | 2 27 1 3 | 35 81 | (-) 9959 | -0.004649 | | 4 2 1 2 | 1 7 3 1 | 13 88 | (+) 10273 | 0.007003 | | 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | -0.012341 | | 3 2 2 2 | 14 2 1 1 | 32 83 | (+) 10052 | 0.004918 | | 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.011180 | | 2 3 3 3 | 7 3 1 1 | 40 99 | (+) 10828 | -0.004972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.198734 Printed all double excitations greater than 0.004494 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4849 % Double Excitation Contribution (+/-): 0.3837 % / 1.1315 % ||T1||/||T2|| : 8.0624 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 | 34 | | -0.635442 | | 2 3 | 2 1 | 35 | | 0.280613 | | 3 2 | 1 1 | 19 | | 0.635442 | | 3 2 | 2 1 | 20 | | -0.280616 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.026579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198479 Printed all double excitations greater than 0.024618 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -124.1523877512307052 Iter. 1: Coupled cluster CCSD energy : -124.1564216158744500 Iter. 2: Coupled cluster CCSD energy : -124.1625033578724242 Iter. 3: Coupled cluster CCSD energy : -124.1622448024353673 Iter. 4: Coupled cluster CCSD energy : -124.1621082595457466 Iter. 5: Coupled cluster CCSD energy : -124.1621289427047259 Iter. 6: Coupled cluster CCSD energy : -124.1621233333305980 Iter. 7: Coupled cluster CCSD energy : -124.1621241167129739 Iter. 8: Coupled cluster CCSD energy : -124.1621242873479218 Iter. 9: Coupled cluster CCSD energy : -124.1621242855613048 CCSD energy converged to within 0.10D-07 is -124.162124285561 Final 2-norm of the CC vector function: 2.42230071D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.8418027462 Total RSTAR energy: -124.1523877512 Total CCSD energy: -124.1621242856 +--------------------------------------------+ ! 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: 13665 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 0.3155135678 8.5855609174 2 0.3927379318 10.6869427556 3 0.5309692961 14.4484095194 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.846610717743118 @@ 1 2 -123.769386353778458 @@ 1 3 -123.631154989477508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6704 % Double Excitation Contribution : 4.3296 % ||T1||/||T2|| : 4.7008 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.967036 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.088029 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.090261 | | 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.079875 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.043005 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.050296 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.050296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.195623 Printed all double excitations greater than 0.041615 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7191 % Double Excitation Contribution : 4.2809 % ||T1||/||T2|| : 4.7286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.966612 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.059498 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.122081 | | 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | -0.043392 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.045420 | | 2 2 1 1 | 2 2 3 3 | 32 32 | 6744 | -0.053441 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.045420 | | 3 3 1 1 | 2 2 3 3 | 32 32 | 9825 | -0.053441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.195672 Printed all double excitations greater than 0.041381 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.5569 % Double Excitation Contribution : 52.4431 % ||T1||/||T2|| : 0.9523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 57 | | 0.672357 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.299251 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.393443 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.299251 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.393443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.137923 Printed all double excitations greater than 0.144835 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 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 0.2883289556 7.8458299892 2 0.3430249396 9.3341834238 3 0.5736150869 15.6088605187 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.873795329978563 @@ 1 2 -123.819099346007121 @@ 1 3 -123.588509198646449 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1342 % Double Excitation Contribution (+/-): 0.1145 % / 0.7513 % ||T1||/||T2|| : 10.7005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.965844 | | 1 1 | 4 3 | 58 | | -0.199969 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.041148 | | 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.037742 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.023939 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.023939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.199132 Printed all double excitations greater than 0.018610 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4025 % Double Excitation Contribution (+/-): 0.0425 % / 0.5550 % ||T1||/||T2|| : 12.8981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.978430 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.038026 | | 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.024249 | | 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.018463 | | 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.023404 | | 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | -0.019473 | | 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.019473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.199402 Printed all double excitations greater than 0.015460 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1030 % Double Excitation Contribution (+/-): 0.0946 % / 0.8024 % ||T1||/||T2|| : 10.5110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 58 | | 0.966511 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.020124 | | 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.048403 | | 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | -0.035158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.199101 Printed all double excitations greater than 0.018942 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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 0.2776711230 7.5558156127 2 0.4424120561 12.0386444363 3 0.6701897130 18.2367897728 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.884453162533575 @@ 2 2 -123.719712229509867 @@ 2 3 -123.491934572605302 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6841 % Double Excitation Contribution : 5.3159 % ||T1||/||T2|| : 4.2203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.958952 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094534 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.100286 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.049061 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.094473 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.049061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.194611 Printed all double excitations greater than 0.046113 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9016 % Double Excitation Contribution : 6.0984 % ||T1||/||T2|| : 3.9240 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.948277 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.072504 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.151891 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.065798 | | 1 1 2 1 | 22 18 1 2 | 67 45 | 3499 | 0.058920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.193806 Printed all double excitations greater than 0.049390 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.3943 % Double Excitation Contribution : 79.6057 % ||T1||/||T2|| : 0.5062 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.229306 | | 2 1 | 3 3 | 33 | | 0.375968 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.615915 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.184507 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.541380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.090320 Printed all double excitations greater than 0.178444 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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 0.1926111285 5.2412154206 2 0.3983141140 10.8386783917 3 0.6682158901 18.1830793197 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.969513157064739 @@ 2 2 -123.763810171581980 @@ 2 3 -123.493908395499489 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4633 % Double Excitation Contribution (+/-): 0.0579 % / 0.4788 % ||T1||/||T2|| : 13.6132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.881137 | | 2 1 | 2 3 | 32 | | -0.463010 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025201 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.029766 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.022540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.199463 Printed all double excitations greater than 0.014652 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0747 % Double Excitation Contribution (+/-): 0.0799 % / 0.8454 % ||T1||/||T2|| : 10.3478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.453768 | | 2 1 | 2 3 | 32 | | 0.878552 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.025285 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.022529 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.021202 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.040648 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.037350 | | 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | -0.031729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199073 Printed all double excitations greater than 0.019238 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.2149 % Double Excitation Contribution (+/-): 0.3504 % / 70.4347 % ||T1||/||T2|| : 0.6424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.494361 | | 2 1 | 3 3 | 33 | | -0.145226 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.622234 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.186480 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.484823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.108102 Printed all double excitations greater than 0.168268 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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 0.2776711230 7.5558156127 2 0.4424120561 12.0386444363 3 0.6701897130 18.2367897728 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.884453162533575 @@ 3 2 -123.719712229509852 @@ 3 3 -123.491934572605302 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6841 % Double Excitation Contribution : 5.3159 % ||T1||/||T2|| : 4.2203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.958952 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094534 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.100286 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.049061 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.094473 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.049061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.194611 Printed all double excitations greater than 0.046113 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9016 % Double Excitation Contribution : 6.0984 % ||T1||/||T2|| : 3.9240 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.948277 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.072504 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.151891 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.065798 | | 1 1 3 1 | 16 18 1 2 | 67 45 | 3499 | 0.058920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.193806 Printed all double excitations greater than 0.049390 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.3943 % Double Excitation Contribution : 79.6057 % ||T1||/||T2|| : 0.5062 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | 0.229306 | | 3 1 | 3 3 | 33 | | 0.375968 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.615915 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.184507 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.541380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.090320 Printed all double excitations greater than 0.178444 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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 0.1926111285 5.2412154206 2 0.3983141140 10.8386783917 3 0.6682158901 18.1830793197 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.969513157064739 @@ 3 2 -123.763810171581966 @@ 3 3 -123.493908395499474 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4633 % Double Excitation Contribution (+/-): 0.0579 % / 0.4788 % ||T1||/||T2|| : 13.6132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.881137 | | 3 1 | 2 3 | 32 | | -0.463010 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025201 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.029766 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.022540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.199463 Printed all double excitations greater than 0.014652 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0747 % Double Excitation Contribution (+/-): 0.0799 % / 0.8454 % ||T1||/||T2|| : 10.3478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.453768 | | 3 1 | 2 3 | 32 | | 0.878552 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.025285 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.022529 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.021202 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.040648 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.037350 | | 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | -0.031729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199073 Printed all double excitations greater than 0.019238 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.2149 % Double Excitation Contribution (+/-): 0.3504 % / 70.4347 % ||T1||/||T2|| : 0.6424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | -0.494361 | | 3 1 | 3 3 | 33 | | -0.145226 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.622234 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.186480 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.484823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.108102 Printed all double excitations greater than 0.168268 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 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 0.5309688801 14.4483982010 2 0.6551323919 17.8270592233 3 0.6904283165 18.7875101887 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.631155405420955 @@ 4 2 -123.506991893702079 @@ 4 3 -123.471695969099954 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.7678 % Double Excitation Contribution : 60.2322 % ||T1||/||T2|| : 0.8126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.614835 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.547306 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.359784 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.359784 | | 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | -0.165896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.126123 Printed all double excitations greater than 0.155219 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.3721 % Double Excitation Contribution : 32.6279 % ||T1||/||T2|| : 1.4370 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 | 34 | | 0.253470 | | 3 2 | 1 1 | 19 | | 0.253470 | | 4 1 | 1 3 | 13 | | 0.723709 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.424551 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.211304 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.211304 | | 2 1 3 1 | 13 2 1 2 | 46 29 | 7474 | 0.119980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.164161 Printed all double excitations greater than 0.114242 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5171 % Double Excitation Contribution : 15.4829 % ||T1||/||T2|| : 2.3364 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 | 34 | | -0.591087 | | 2 3 | 2 1 | 35 | | 0.252788 | | 3 2 | 1 1 | 19 | | 0.591087 | | 3 2 | 2 1 | 20 | | -0.252788 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.232660 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.232660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.183866 Printed all double excitations greater than 0.078697 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 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 0.5557569043 15.1229146505 2 0.5782394060 15.7346946429 3 0.6759294064 18.3929747763 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.606367381253776 @@ 4 2 -123.583884879529563 @@ 4 3 -123.486194879162639 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.7119 % Double Excitation Contribution (+/-): 0.3922 % / 83.8959 % ||T1||/||T2|| : 0.4317 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 | 34 | | 0.251218 | | 2 3 | 2 1 | 35 | | -0.120219 | | 3 2 | 1 1 | 19 | | -0.251218 | | 3 2 | 2 1 | 20 | | 0.120219 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.664163 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.419023 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.419023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.079276 Printed all double excitations greater than 0.183617 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0731 % Double Excitation Contribution (+/-): 0.0806 % / 0.8463 % ||T1||/||T2|| : 10.3385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.982743 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.024688 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.024688 | | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.036417 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.037845 | | 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | -0.035517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199071 Printed all double excitations greater than 0.019255 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0845 % Double Excitation Contribution (+/-): 0.3347 % / 2.5808 % ||T1||/||T2|| : 5.7705 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 | 34 | | 0.612543 | | 2 3 | 2 1 | 35 | | -0.294681 | | 3 2 | 1 1 | 19 | | 0.612543 | | 3 2 | 2 1 | 20 | | -0.294681 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.082553 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.082552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.197063 Printed all double excitations greater than 0.034150 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -124.1621242855613048 Iter. 1: Coupled cluster CC3 energy : -124.1707231280749824 Iter. 2: Coupled cluster CC3 energy : -124.1707273327948826 Iter. 3: Coupled cluster CC3 energy : -124.1710239141339969 Iter. 4: Coupled cluster CC3 energy : -124.1710713920774793 Iter. 5: Coupled cluster CC3 energy : -124.1710622514708291 Iter. 6: Coupled cluster CC3 energy : -124.1710628147727107 Iter. 7: Coupled cluster CC3 energy : -124.1710629478935317 Iter. 8: Coupled cluster CC3 energy : -124.1710628748081859 Iter. 9: Coupled cluster CC3 energy : -124.1710628788366222 CC3 energy converged to within 0.10D-07 is -124.171062878837 Final 2-norm of the CC vector function: 3.24096627D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.8418027462 Total RSTAR energy: -124.1621242856 Total CC3 energy: -124.1710628788 +--------------------------------------------+ ! 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: 13665 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= 0.530969 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3126453895 8.5075138156 2 0.3911459318 10.6436222337 3 0.5057577307 13.7623679278 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.858417489321681 @@ 1 2 -123.779916946988692 @@ 1 3 -123.665305148114712 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9466 % Double Excitation Contribution : 5.0534 % ||T1||/||T2|| : 4.3346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.963283 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.098495 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.094389 | | 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.083112 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.046683 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.058021 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.058021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.194881 Printed all double excitations greater than 0.044960 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2255 % Double Excitation Contribution : 4.7745 % ||T1||/||T2|| : 4.4659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.964788 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.062001 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.125389 | | 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | -0.044418 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.053388 | | 2 2 1 1 | 2 2 3 3 | 32 32 | 6744 | -0.057443 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.053388 | | 3 3 1 1 | 2 2 3 3 | 32 32 | 9825 | -0.057443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.195167 Printed all double excitations greater than 0.043701 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.5827 % Double Excitation Contribution : 65.4173 % ||T1||/||T2|| : 0.7271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 57 | | 0.568528 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.342491 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.437367 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.342491 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.437367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.117614 Printed all double excitations greater than 0.161762 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= 0.505758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312693 8.508807 2 0.391169 10.644255 3 0.505964 13.767983 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= 0.505964 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312693 8.508799 2 0.391169 10.644251 3 0.505963 13.767947 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.665100116894607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9531 % Double Excitation Contribution : 5.0469 % ||T1||/||T2|| : 4.3375 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.963320 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.098384 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.094344 | | 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.083096 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.046654 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.057967 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.057967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.194888 Printed all double excitations greater than 0.044931 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2287 % Double Excitation Contribution : 4.7713 % ||T1||/||T2|| : 4.4675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.964797 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.061981 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.125357 | | 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | -0.044414 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.053359 | | 2 2 1 1 | 2 2 3 3 | 32 32 | 6744 | -0.057426 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.053359 | | 3 3 1 1 | 2 2 3 3 | 32 32 | 9825 | -0.057426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.195170 Printed all double excitations greater than 0.043687 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.6609 % Double Excitation Contribution : 65.3391 % ||T1||/||T2|| : 0.7283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 57 | | 0.569196 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.342124 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.437197 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.342124 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.437197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.117747 Printed all double excitations greater than 0.161665 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= 0.391169 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312895 8.514311 2 0.391272 10.647047 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= 0.391272 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312895 8.514308 2 0.391272 10.647045 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -123.779791157494529 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9844 % Double Excitation Contribution : 5.0156 % ||T1||/||T2|| : 4.3517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.963489 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.097875 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.094130 | | 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.082971 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.046508 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.057672 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.057672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.194920 Printed all double excitations greater than 0.044791 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2464 % Double Excitation Contribution : 4.7536 % ||T1||/||T2|| : 4.4762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.964855 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.061855 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.125195 | | 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | -0.044384 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.053166 | | 2 2 1 1 | 2 2 3 3 | 32 32 | 6744 | -0.057324 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.053166 | | 3 3 1 1 | 2 2 3 3 | 32 32 | 9825 | -0.057324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.195189 Printed all double excitations greater than 0.043606 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.312895 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313025 8.517849 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.313025 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313025 8.517845 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -123.858037825505690 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0040 % Double Excitation Contribution : 4.9960 % ||T1||/||T2|| : 4.3607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.963592 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.097565 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.093997 | | 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.082894 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.046418 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.057486 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.057486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.194940 Printed all double excitations greater than 0.044703 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 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= 0.573615 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2857757091 7.7763526181 2 0.3429224461 9.3313944347 3 0.5722688483 15.5722275024 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.885287169740664 @@ 1 2 -123.828140432750374 @@ 1 3 -123.598794030538400 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9881 % Double Excitation Contribution (+/-): 0.1385 % / 0.8734 % ||T1||/||T2|| : 9.8907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.966042 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.043710 | | 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.039522 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.027587 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.027587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.198986 Printed all double excitations greater than 0.020118 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3213 % Double Excitation Contribution (+/-): 0.0512 % / 0.6275 % ||T1||/||T2|| : 12.0970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.979812 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.040471 | | 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.024754 | | 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.019363 | | 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.023337 | | 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | -0.021436 | | 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.021436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.199320 Printed all double excitations greater than 0.016477 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9402 % Double Excitation Contribution (+/-): 0.1121 % / 0.9477 % ||T1||/||T2|| : 9.6620 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 58 | | 0.967554 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.022752 | | 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.052334 | | 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | -0.036293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.198937 Printed all double excitations greater than 0.020590 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= 0.572269 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285777 7.776391 2 0.342923 9.331402 3 0.572270 15.572247 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.598793298780421 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9881 % Double Excitation Contribution (+/-): 0.1385 % / 0.8734 % ||T1||/||T2|| : 9.8907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.966042 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.043710 | | 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.039522 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.027587 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.027587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.198986 Printed all double excitations greater than 0.020118 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3213 % Double Excitation Contribution (+/-): 0.0512 % / 0.6275 % ||T1||/||T2|| : 12.0969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.979811 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.040471 | | 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.024754 | | 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.019363 | | 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.023337 | | 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | -0.021436 | | 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.021436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.199320 Printed all double excitations greater than 0.016477 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9402 % Double Excitation Contribution (+/-): 0.1121 % / 0.9477 % ||T1||/||T2|| : 9.6620 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 58 | | 0.967554 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.022752 | | 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.052334 | | 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | -0.036293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.198937 Printed all double excitations greater than 0.020590 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= 0.342923 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286151 7.786568 2 0.343038 9.334535 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= 0.343038 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286151 7.786565 2 0.343038 9.334535 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -123.828025022667731 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9990 % Double Excitation Contribution (+/-): 0.1369 % / 0.8641 % ||T1||/||T2|| : 9.9449 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.966030 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.043453 | | 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.039382 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.027331 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.027331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.198996 Printed all double excitations greater than 0.020010 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3270 % Double Excitation Contribution (+/-): 0.0506 % / 0.6224 % ||T1||/||T2|| : 12.1487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.979686 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.040262 | | 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.024721 | | 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.019296 | | 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.023334 | | 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | -0.021322 | | 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.021322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.199326 Printed all double excitations greater than 0.016407 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.286151 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286233 7.788785 Converged root to diff. -0.000082 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -123.884830288201272 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0009 % Double Excitation Contribution (+/-): 0.1366 % / 0.8625 % ||T1||/||T2|| : 9.9545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.966031 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.043411 | | 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.039360 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.027289 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.027289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.198998 Printed all double excitations greater than 0.019991 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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= 0.670190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2756619953 7.5011444663 2 0.4404504508 11.9852664418 3 0.6311588938 17.1747071570 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.895400883531266 @@ 2 2 -123.730612428049767 @@ 2 3 -123.539903985028076 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0113 % Double Excitation Contribution : 5.9887 % ||T1||/||T2|| : 3.9621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.955839 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.105427 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.104308 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.050942 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.098221 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.050942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.193919 Printed all double excitations greater than 0.048944 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7996 % Double Excitation Contribution : 7.2004 % ||T1||/||T2|| : 3.5900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.943185 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.084848 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.167234 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.075018 | | 1 1 2 1 | 22 18 1 2 | 67 45 | 3499 | 0.061495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.192665 Printed all double excitations greater than 0.053667 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.9362 % Double Excitation Contribution : 89.0638 % ||T1||/||T2|| : 0.3504 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.168727 | | 2 1 | 1 3 | 31 | | 0.074966 | | 2 1 | 3 3 | 33 | | 0.270567 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.680309 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.572079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.066140 Printed all double excitations greater than 0.188747 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= 0.631159 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275722 7.502785 2 0.440512 11.986938 3 0.631732 17.190300 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= 0.631732 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275721 7.502763 2 0.440511 11.986916 3 0.631724 17.190077 Converged root to diff. 0.000008 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.539339166988867 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0208 % Double Excitation Contribution : 5.9792 % ||T1||/||T2|| : 3.9654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.955887 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.105247 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.104247 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.050915 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.098174 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.050915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.193929 Printed all double excitations greater than 0.048905 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8148 % Double Excitation Contribution : 7.1852 % ||T1||/||T2|| : 3.5941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.943263 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.084600 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.167029 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.074967 | | 1 1 2 1 | 22 18 1 2 | 67 45 | 3499 | 0.061471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.192681 Printed all double excitations greater than 0.053611 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.0147 % Double Excitation Contribution : 88.9853 % ||T1||/||T2|| : 0.3518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.169243 | | 2 1 | 1 3 | 31 | | 0.074979 | | 2 1 | 3 3 | 33 | | 0.271645 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.679468 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.572175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.066377 Printed all double excitations greater than 0.188664 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= 0.440511 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275994 7.510170 2 0.440788 11.994456 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= 0.440788 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275993 7.510161 2 0.440788 11.994447 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 -123.730275054410171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0652 % Double Excitation Contribution : 5.9348 % ||T1||/||T2|| : 3.9812 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.956121 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.104462 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.103986 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.050791 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.097986 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.050791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.193974 Printed all double excitations greater than 0.048723 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8897 % Double Excitation Contribution : 7.1103 % ||T1||/||T2|| : 3.6144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.943646 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.083505 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.165999 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.074471 | | 1 1 2 1 | 22 18 1 2 | 67 45 | 3499 | 0.061371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.192759 Printed all double excitations greater than 0.053330 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.275993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276204 7.515880 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.276204 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276203 7.515873 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -123.894859604214886 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0980 % Double Excitation Contribution : 5.9020 % ||T1||/||T2|| : 3.9929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.956299 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.103879 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.103808 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.050698 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.097838 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.050698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.194008 Printed all double excitations greater than 0.048588 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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= 0.668216 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1922612894 5.2316958137 2 0.3971626446 10.8073453150 3 0.6272150389 17.0673894045 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.978801589468560 @@ 2 2 -123.773900234274322 @@ 2 3 -123.543847839984252 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3869 % Double Excitation Contribution (+/-): 0.0666 % / 0.5465 % ||T1||/||T2|| : 12.7318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.882591 | | 2 1 | 2 3 | 32 | | -0.459458 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.028188 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.030889 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.023668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199386 Printed all double excitations greater than 0.015660 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9406 % Double Excitation Contribution (+/-): 0.0967 % / 0.9627 % ||T1||/||T2|| : 9.6641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.451043 | | 2 1 | 2 3 | 32 | | 0.879219 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.026297 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.022856 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.024810 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.044801 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.038570 | | 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | -0.033081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198938 Printed all double excitations greater than 0.020585 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.6043 % Double Excitation Contribution (+/-): 0.4108 % / 84.9849 % ||T1||/||T2|| : 0.4135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.350486 | | 2 1 | 2 3 | 32 | | -0.077878 | | 2 1 | 3 3 | 33 | | -0.084597 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.712387 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.189575 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.523823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.076431 Printed all double excitations greater than 0.184820 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= 0.627215 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192292 5.232541 2 0.397208 10.808590 3 0.627850 17.084659 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= 0.627850 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192292 5.232529 2 0.397208 10.808581 3 0.627841 17.084427 Converged root to diff. 0.000009 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.543221707923550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3873 % Double Excitation Contribution (+/-): 0.0666 % / 0.5461 % ||T1||/||T2|| : 12.7360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.882575 | | 2 1 | 2 3 | 32 | | -0.459492 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.028140 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.030888 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.023660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199386 Printed all double excitations greater than 0.015655 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9423 % Double Excitation Contribution (+/-): 0.0964 % / 0.9612 % ||T1||/||T2|| : 9.6720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.451052 | | 2 1 | 2 3 | 32 | | 0.879224 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.026280 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.022850 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.024775 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.044750 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.038553 | | 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | -0.033071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198940 Printed all double excitations greater than 0.020569 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.7236 % Double Excitation Contribution (+/-): 0.4094 % / 84.8670 % ||T1||/||T2|| : 0.4155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.351844 | | 2 1 | 2 3 | 32 | | -0.077989 | | 2 1 | 3 3 | 33 | | -0.085401 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.711363 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.189741 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.523969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.076743 Printed all double excitations greater than 0.184690 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= 0.397208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192518 5.238673 2 0.397448 10.815100 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= 0.397448 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192518 5.238669 2 0.397447 10.815097 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -123.773615382476009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3928 % Double Excitation Contribution (+/-): 0.0660 % / 0.5411 % ||T1||/||T2|| : 12.7946 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.882512 | | 2 1 | 2 3 | 32 | | -0.459675 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027924 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.030772 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.023610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199392 Printed all double excitations greater than 0.015584 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9524 % Double Excitation Contribution (+/-): 0.0952 % / 0.9524 % ||T1||/||T2|| : 9.7187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.451142 | | 2 1 | 2 3 | 32 | | 0.879237 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.026141 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.022785 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.024515 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.044496 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.038464 | | 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | -0.033005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198950 Printed all double excitations greater than 0.020471 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.192518 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192687 5.243276 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.192687 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192687 5.243274 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 -123.978376102633334 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3968 % Double Excitation Contribution (+/-): 0.0657 % / 0.5376 % ||T1||/||T2|| : 12.8364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.882496 | | 2 1 | 2 3 | 32 | | -0.459752 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027756 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.030693 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.023568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199396 Printed all double excitations greater than 0.015534 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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= 0.670190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2756619953 7.5011444663 2 0.4404504508 11.9852664418 3 0.6311588938 17.1747071570 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.895400883531281 @@ 3 2 -123.730612428049781 @@ 3 3 -123.539903985028090 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0113 % Double Excitation Contribution : 5.9887 % ||T1||/||T2|| : 3.9621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.955839 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.105427 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.104308 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.050942 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.098221 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.050942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.193919 Printed all double excitations greater than 0.048944 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7996 % Double Excitation Contribution : 7.2004 % ||T1||/||T2|| : 3.5900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.943185 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.084848 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.167234 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.075018 | | 1 1 3 1 | 16 18 1 2 | 67 45 | 3499 | 0.061495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.192665 Printed all double excitations greater than 0.053667 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.9362 % Double Excitation Contribution : 89.0638 % ||T1||/||T2|| : 0.3504 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | 0.168727 | | 3 1 | 1 3 | 31 | | 0.074966 | | 3 1 | 3 3 | 33 | | 0.270567 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.680309 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.572079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.066140 Printed all double excitations greater than 0.188747 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= 0.631159 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275722 7.502785 2 0.440512 11.986938 3 0.631732 17.190300 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= 0.631732 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275721 7.502763 2 0.440511 11.986916 3 0.631724 17.190077 Converged root to diff. 0.000008 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.539339166988881 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0208 % Double Excitation Contribution : 5.9792 % ||T1||/||T2|| : 3.9654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.955887 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.105247 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.104247 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.050915 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.098174 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.050915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.193929 Printed all double excitations greater than 0.048905 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8148 % Double Excitation Contribution : 7.1852 % ||T1||/||T2|| : 3.5941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.943263 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.084600 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.167029 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.074967 | | 1 1 3 1 | 16 18 1 2 | 67 45 | 3499 | 0.061471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.192681 Printed all double excitations greater than 0.053611 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.0147 % Double Excitation Contribution : 88.9853 % ||T1||/||T2|| : 0.3518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | 0.169243 | | 3 1 | 1 3 | 31 | | 0.074979 | | 3 1 | 3 3 | 33 | | 0.271645 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.679468 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.572175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.066377 Printed all double excitations greater than 0.188664 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= 0.440511 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275994 7.510170 2 0.440788 11.994456 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= 0.440788 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275993 7.510161 2 0.440788 11.994447 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 -123.730275054410171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0652 % Double Excitation Contribution : 5.9348 % ||T1||/||T2|| : 3.9812 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.956121 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.104462 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.103986 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.050791 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.097986 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.050791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.193974 Printed all double excitations greater than 0.048723 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8897 % Double Excitation Contribution : 7.1103 % ||T1||/||T2|| : 3.6144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.943646 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.083505 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.165999 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.074471 | | 1 1 3 1 | 16 18 1 2 | 67 45 | 3499 | 0.061371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.192759 Printed all double excitations greater than 0.053330 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.275993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276204 7.515880 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.276204 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276203 7.515873 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -123.894859604214901 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0980 % Double Excitation Contribution : 5.9020 % ||T1||/||T2|| : 3.9929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.956299 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.103879 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.103808 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.050698 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.097838 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.050698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.194008 Printed all double excitations greater than 0.048588 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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= 0.668216 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1922612894 5.2316958137 2 0.3971626446 10.8073453150 3 0.6272150389 17.0673894045 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.978801589468560 @@ 3 2 -123.773900234274336 @@ 3 3 -123.543847839984267 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3869 % Double Excitation Contribution (+/-): 0.0666 % / 0.5465 % ||T1||/||T2|| : 12.7318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.882591 | | 3 1 | 2 3 | 32 | | -0.459458 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.028188 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.030889 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.023668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199386 Printed all double excitations greater than 0.015660 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9406 % Double Excitation Contribution (+/-): 0.0967 % / 0.9627 % ||T1||/||T2|| : 9.6641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.451043 | | 3 1 | 2 3 | 32 | | 0.879219 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.026297 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.022856 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.024810 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.044801 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.038570 | | 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | -0.033081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198938 Printed all double excitations greater than 0.020585 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.6043 % Double Excitation Contribution (+/-): 0.4108 % / 84.9849 % ||T1||/||T2|| : 0.4135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | -0.350486 | | 3 1 | 2 3 | 32 | | -0.077878 | | 3 1 | 3 3 | 33 | | -0.084597 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.712387 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.189575 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.523823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.076431 Printed all double excitations greater than 0.184820 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= 0.627215 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192292 5.232541 2 0.397208 10.808590 3 0.627850 17.084659 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= 0.627850 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192292 5.232529 2 0.397208 10.808581 3 0.627841 17.084427 Converged root to diff. 0.000009 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.543221707923550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3873 % Double Excitation Contribution (+/-): 0.0666 % / 0.5461 % ||T1||/||T2|| : 12.7360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.882575 | | 3 1 | 2 3 | 32 | | -0.459492 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.028140 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.030888 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.023660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199386 Printed all double excitations greater than 0.015655 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9423 % Double Excitation Contribution (+/-): 0.0964 % / 0.9612 % ||T1||/||T2|| : 9.6720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.451052 | | 3 1 | 2 3 | 32 | | 0.879224 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.026280 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.022850 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.024775 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.044750 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.038553 | | 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | -0.033071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198940 Printed all double excitations greater than 0.020569 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.7236 % Double Excitation Contribution (+/-): 0.4094 % / 84.8670 % ||T1||/||T2|| : 0.4155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | -0.351844 | | 3 1 | 2 3 | 32 | | -0.077989 | | 3 1 | 3 3 | 33 | | -0.085401 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.711363 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.189741 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.523969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.076743 Printed all double excitations greater than 0.184690 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= 0.397208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192518 5.238673 2 0.397448 10.815100 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= 0.397448 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192518 5.238669 2 0.397447 10.815097 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -123.773615382476024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3928 % Double Excitation Contribution (+/-): 0.0660 % / 0.5411 % ||T1||/||T2|| : 12.7946 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.882512 | | 3 1 | 2 3 | 32 | | -0.459675 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027924 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.030772 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.023610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199392 Printed all double excitations greater than 0.015584 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9524 % Double Excitation Contribution (+/-): 0.0952 % / 0.9524 % ||T1||/||T2|| : 9.7187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.451142 | | 3 1 | 2 3 | 32 | | 0.879237 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.026141 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.022785 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.024515 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.044496 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.038464 | | 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | -0.033005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198950 Printed all double excitations greater than 0.020471 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.192518 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192687 5.243276 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.192687 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192687 5.243274 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 -123.978376102633348 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3968 % Double Excitation Contribution (+/-): 0.0657 % / 0.5376 % ||T1||/||T2|| : 12.8364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.882496 | | 3 1 | 2 3 | 32 | | -0.459752 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027756 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.030693 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.023568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199396 Printed all double excitations greater than 0.015534 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 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= 0.690428 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5043915149 13.7251913032 2 0.6434312762 17.5086556691 3 0.6795149076 18.4905412268 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.666671363972029 @@ 4 2 -123.527631602647247 @@ 4 3 -123.491547971247670 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.0820 % Double Excitation Contribution : 72.9180 % ||T1||/||T2|| : 0.6094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.502784 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.614947 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.391358 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.391358 | | 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | -0.172274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.104081 Printed all double excitations greater than 0.170784 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.2544 % Double Excitation Contribution : 28.7456 % ||T1||/||T2|| : 1.5744 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 | 34 | | 0.181669 | | 3 2 | 1 1 | 19 | | 0.181669 | | 4 1 | 1 3 | 13 | | 0.798298 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.403266 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.168695 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.168695 | | 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | -0.120055 | | 2 1 3 1 | 13 2 1 2 | 46 29 | 7474 | 0.129036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.168825 Printed all double excitations greater than 0.107230 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.1415 % Double Excitation Contribution : 57.8585 % ||T1||/||T2|| : 0.8534 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 | 34 | | -0.430490 | | 2 3 | 2 1 | 35 | | 0.145609 | | 3 2 | 1 1 | 19 | | 0.430490 | | 3 2 | 2 1 | 20 | | -0.145609 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.514666 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.514666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.129833 Printed all double excitations greater than 0.152130 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= 0.679515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.504491 13.727898 2 0.643477 17.509909 3 0.679583 18.492402 Converged root to diff. -0.000068 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.491479590613011 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.1159 % Double Excitation Contribution : 72.8841 % ||T1||/||T2|| : 0.6100 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.503135 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.614739 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.391302 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.391302 | | 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | -0.172290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.104146 Printed all double excitations greater than 0.170744 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.2316 % Double Excitation Contribution : 28.7684 % ||T1||/||T2|| : 1.5735 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 | 34 | | 0.181730 | | 3 2 | 1 1 | 19 | | 0.181730 | | 4 1 | 1 3 | 13 | | 0.798125 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.403450 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.168851 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.168851 | | 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | -0.120042 | | 2 1 3 1 | 13 2 1 2 | 46 29 | 7474 | 0.129032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.168798 Printed all double excitations greater than 0.107272 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.3538 % Double Excitation Contribution : 57.6462 % ||T1||/||T2|| : 0.8572 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 | 34 | | -0.431514 | | 2 3 | 2 1 | 35 | | 0.146145 | | 3 2 | 1 1 | 19 | | 0.431514 | | 3 2 | 2 1 | 20 | | -0.146145 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.513621 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.513621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.130160 Printed all double excitations greater than 0.151850 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= 0.643477 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.504812 13.736622 2 0.643624 17.513891 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= 0.643624 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.504810 13.736587 2 0.643623 17.513876 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.527439762933895 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.2317 % Double Excitation Contribution : 72.7683 % ||T1||/||T2|| : 0.6117 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.504283 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.613936 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.391167 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.391167 | | 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | -0.172413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.104368 Printed all double excitations greater than 0.170609 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.1994 % Double Excitation Contribution : 28.8006 % ||T1||/||T2|| : 1.5723 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 | 34 | | 0.182321 | | 3 2 | 1 1 | 19 | | 0.182321 | | 4 1 | 1 3 | 13 | | 0.797600 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.403478 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.169577 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.169577 | | 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | -0.119857 | | 2 1 3 1 | 13 2 1 2 | 46 29 | 7474 | 0.128970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.168760 Printed all double excitations greater than 0.107332 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.504810 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.505969 13.768118 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.505969 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.505960 13.767870 Converged root to diff. 0.000009 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -123.665102964756628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.6642 % Double Excitation Contribution : 72.3358 % ||T1||/||T2|| : 0.6184 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.508502 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.611202 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.390499 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.390499 | | 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | -0.172604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.105193 Printed all double excitations greater than 0.170101 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 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= 0.675929 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5170485452 14.0696066187 2 0.5770508942 15.7023535918 3 0.6713530440 18.2684456200 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.654014333634592 @@ 4 2 -123.594011984599447 @@ 4 3 -123.499709834866849 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.8997 % Double Excitation Contribution (+/-): 0.4924 % / 89.6079 % ||T1||/||T2|| : 0.3315 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 | 34 | | 0.199185 | | 2 3 | 2 1 | 35 | | -0.095512 | | 3 2 | 1 1 | 19 | | -0.199185 | | 3 2 | 2 1 | 20 | | 0.095512 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.691782 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.428497 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.428497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.062928 Printed all double excitations greater than 0.189842 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8918 % Double Excitation Contribution (+/-): 0.0978 % / 1.0104 % ||T1||/||T2|| : 9.4466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.982392 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.030408 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.030408 | | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.039592 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.039096 | | 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | -0.036585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198889 Printed all double excitations greater than 0.021054 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7836 % Double Excitation Contribution (+/-): 0.4677 % / 6.7487 % ||T1||/||T2|| : 3.5857 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 | 34 | | 0.606562 | | 2 3 | 2 1 | 35 | | -0.276122 | | 3 2 | 1 1 | 19 | | 0.606562 | | 3 2 | 2 1 | 20 | | -0.276122 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.158961 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.158961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.192649 Printed all double excitations greater than 0.053727 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= 0.671353 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.517099 14.070984 2 0.577053 15.702421 3 0.671347 18.268270 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.499716273231442 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.8997 % Double Excitation Contribution (+/-): 0.4924 % / 89.6079 % ||T1||/||T2|| : 0.3315 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 | 34 | | 0.199185 | | 2 3 | 2 1 | 35 | | -0.095512 | | 3 2 | 1 1 | 19 | | -0.199185 | | 3 2 | 2 1 | 20 | | 0.095512 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.691782 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.428497 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.428497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.062928 Printed all double excitations greater than 0.189842 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8919 % Double Excitation Contribution (+/-): 0.0978 % / 1.0103 % ||T1||/||T2|| : 9.4468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.982389 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.030404 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.030404 | | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.039592 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.039096 | | 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | -0.036585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198889 Printed all double excitations greater than 0.021054 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7836 % Double Excitation Contribution (+/-): 0.4677 % / 6.7487 % ||T1||/||T2|| : 3.5857 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 | 34 | | 0.606562 | | 2 3 | 2 1 | 35 | | -0.276122 | | 3 2 | 1 1 | 19 | | 0.606562 | | 3 2 | 2 1 | 20 | | -0.276122 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.158961 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.158961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.192649 Printed all double excitations greater than 0.053727 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= 0.577053 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.518199 14.100923 2 0.577148 15.704999 Converged root to diff. -0.000095 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.593914773733090 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.9889 % Double Excitation Contribution (+/-): 0.4885 % / 89.5226 % ||T1||/||T2|| : 0.3331 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 | 34 | | 0.200045 | | 2 3 | 2 1 | 35 | | -0.096036 | | 3 2 | 1 1 | 19 | | -0.200045 | | 3 2 | 2 1 | 20 | | 0.096036 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.690796 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.428765 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.428765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.063210 Printed all double excitations greater than 0.189748 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8964 % Double Excitation Contribution (+/-): 0.0972 % / 1.0064 % ||T1||/||T2|| : 9.4665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.982401 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.030333 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.030333 | | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.039491 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.039055 | | 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | -0.036558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198893 Printed all double excitations greater than 0.021010 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.518199 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.518846 14.118523 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.518846 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.518840 14.118350 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -123.652223053730140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.0347 % Double Excitation Contribution (+/-): 0.4864 % / 89.4790 % ||T1||/||T2|| : 0.3340 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 | 34 | | 0.200498 | | 2 3 | 2 1 | 35 | | -0.096281 | | 3 2 | 1 1 | 19 | | -0.200498 | | 3 2 | 2 1 | 20 | | 0.096281 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.690300 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.428910 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.428910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.063355 Printed all double excitations greater than 0.189700 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -123.8418027462 Total MP2 energy: -124.1500934003 Total CC2 energy: -124.1523877512 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3158582 | 8.59494 | 69322.869 | 97.39 | | ^1A1 | 2 | 0.3971379 | 10.80667 | 87161.703 | 98.05 | | ^1A1 | 3 | 0.6039062 | 16.43312 | 132542.091 | 96.16 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2863109 | 7.79091 | 62837.968 | 99.48 | | ^3A1 | 2 | 0.3398434 | 9.24761 | 74587.004 | 99.70 | | ^3A1 | 3 | 0.5725476 | 15.57981 | 125659.665 | 99.52 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2799367 | 7.61747 | 61439.012 | 97.00 | | ^1B1 | 2 | 0.4456576 | 12.12696 | 97810.527 | 97.42 | | ^1B1 | 3 | 0.7282580 | 19.81691 | 159834.161 | 95.12 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1893962 | 5.15373 | 41567.660 | 99.69 | | ^3B1 | 2 | 0.3979659 | 10.82920 | 87343.418 | 99.54 | | ^3B1 | 3 | 0.7121146 | 19.37762 | 156291.082 | 98.34 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2799367 | 7.61747 | 61439.012 | 97.00 | | ^1B2 | 2 | 0.4456576 | 12.12696 | 97810.527 | 97.42 | | ^1B2 | 3 | 0.7282580 | 19.81691 | 159834.161 | 95.12 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1893962 | 5.15373 | 41567.660 | 99.69 | | ^3B2 | 2 | 0.3979659 | 10.82920 | 87343.418 | 99.54 | | ^3B2 | 3 | 0.7121146 | 19.37762 | 156291.082 | 98.34 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6039071 | 16.43315 | 132542.295 | 95.07 | | ^1A2 | 2 | 0.6938676 | 18.88110 | 152286.337 | 95.97 | | ^1A2 | 3 | 0.6953048 | 18.92021 | 152601.771 | 95.45 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5785400 | 15.74287 | 126974.849 | 99.64 | | ^3A2 | 2 | 0.6797047 | 18.49571 | 149177.946 | 98.74 | | ^3A2 | 3 | 0.6926875 | 18.84898 | 152027.326 | 98.48 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.8365295185 2 ^1A1 -123.7552498073 3 ^1A1 -123.5484815450 1 ^3A1 -123.8660768994 2 ^3A1 -123.8125443503 3 ^3A1 -123.5798401822 1 ^1B1 -123.8724510143 2 ^1B1 -123.7067301944 3 ^1B1 -123.4241297224 1 ^3B1 -123.9629915553 2 ^3B1 -123.7544218520 3 ^3B1 -123.4402731777 1 ^1B2 -123.8724510143 2 ^1B2 -123.7067301944 3 ^1B2 -123.4241297224 1 ^3B2 -123.9629915553 2 ^3B2 -123.7544218520 3 ^3B2 -123.4402731777 1 ^1A2 -123.5484806143 2 ^1A2 -123.4585201369 3 ^1A2 -123.4570829168 1 ^3A2 -123.5738477670 2 ^3A2 -123.4726830089 3 ^3A2 -123.4597002800 Total SCF energy: -123.8418027462 Total RSTAR energy: -124.1523877512 Total CCSD energy: -124.1621242856 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3155136 | 8.58556 | 69247.223 | 95.67 | | ^1A1 | 2 | 0.3927379 | 10.68694 | 86196.012 | 95.72 | | ^1A1 | 3 | 0.5309693 | 14.44841 | 116534.289 | 47.56 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2883290 | 7.84583 | 63280.891 | 99.13 | | ^3A1 | 2 | 0.3430249 | 9.33418 | 75285.271 | 99.40 | | ^3A1 | 3 | 0.5736151 | 15.60886 | 125893.959 | 99.10 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2776711 | 7.55582 | 60941.767 | 94.68 | | ^1B1 | 2 | 0.4424121 | 12.03864 | 97098.222 | 93.90 | | ^1B1 | 3 | 0.6701897 | 18.23679 | 147089.639 | 20.39 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1926111 | 5.24122 | 42273.256 | 99.46 | | ^3B1 | 2 | 0.3983141 | 10.83868 | 87419.843 | 99.07 | | ^3B1 | 3 | 0.6682159 | 18.18308 | 146656.435 | 29.21 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2776711 | 7.55582 | 60941.767 | 94.68 | | ^1B2 | 2 | 0.4424121 | 12.03864 | 97098.222 | 93.90 | | ^1B2 | 3 | 0.6701897 | 18.23679 | 147089.639 | 20.39 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1926111 | 5.24122 | 42273.256 | 99.46 | | ^3B2 | 2 | 0.3983141 | 10.83868 | 87419.843 | 99.07 | | ^3B2 | 3 | 0.6682159 | 18.18308 | 146656.435 | 29.21 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5309689 | 14.44840 | 116534.198 | 39.77 | | ^1A2 | 2 | 0.6551324 | 17.82706 | 143784.939 | 67.37 | | ^1A2 | 3 | 0.6904283 | 18.78751 | 151531.499 | 84.52 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5557569 | 15.12291 | 121974.541 | 15.71 | | ^3A2 | 2 | 0.5782394 | 15.73469 | 126908.879 | 99.07 | | ^3A2 | 3 | 0.6759294 | 18.39297 | 148349.356 | 97.08 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.8466107177 2 ^1A1 -123.7693863538 3 ^1A1 -123.6311549895 1 ^3A1 -123.8737953300 2 ^3A1 -123.8190993460 3 ^3A1 -123.5885091986 1 ^1B1 -123.8844531625 2 ^1B1 -123.7197122295 3 ^1B1 -123.4919345726 1 ^3B1 -123.9695131571 2 ^3B1 -123.7638101716 3 ^3B1 -123.4939083955 1 ^1B2 -123.8844531625 2 ^1B2 -123.7197122295 3 ^1B2 -123.4919345726 1 ^3B2 -123.9695131571 2 ^3B2 -123.7638101716 3 ^3B2 -123.4939083955 1 ^1A2 -123.6311554054 2 ^1A2 -123.5069918937 3 ^1A2 -123.4716959691 1 ^3A2 -123.6063673813 2 ^3A2 -123.5838848795 3 ^3A2 -123.4861948792 Total SCF energy: -123.8418027462 Total RSTAR energy: -124.1621242856 Total CC3 energy: -124.1710628788 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3130251 | 8.51784 | 68701.058 | 95.00 | | ^1A1 | 2 | 0.3912717 | 10.64705 | 85874.216 | 95.25 | | ^1A1 | 3 | 0.5059628 | 13.76795 | 111045.990 | 34.66 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2862326 | 7.78878 | 62820.792 | 99.00 | | ^3A1 | 2 | 0.3430379 | 9.33453 | 75288.106 | 99.33 | | ^3A1 | 3 | 0.5722696 | 15.57225 | 125598.654 | 98.94 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2762033 | 7.51587 | 60619.611 | 94.10 | | ^1B1 | 2 | 0.4407878 | 11.99445 | 96741.744 | 92.89 | | ^1B1 | 3 | 0.6317237 | 17.19008 | 138647.328 | 11.01 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1926868 | 5.24327 | 42289.859 | 99.40 | | ^3B1 | 2 | 0.3974475 | 10.81510 | 87229.642 | 98.95 | | ^3B1 | 3 | 0.6278412 | 17.08443 | 137795.208 | 14.72 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2762033 | 7.51587 | 60619.611 | 94.10 | | ^1B2 | 2 | 0.4407878 | 11.99445 | 96741.744 | 92.89 | | ^1B2 | 3 | 0.6317237 | 17.19008 | 138647.328 | 11.01 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1926868 | 5.24327 | 42289.859 | 99.40 | | ^3B2 | 2 | 0.3974475 | 10.81510 | 87229.642 | 98.95 | | ^3B2 | 3 | 0.6278412 | 17.08443 | 137795.208 | 14.72 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5059599 | 13.76787 | 111045.365 | 27.66 | | ^1A2 | 2 | 0.6436231 | 17.51388 | 141258.945 | 71.20 | | ^1A2 | 3 | 0.6795833 | 18.49240 | 149151.290 | 42.35 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5188398 | 14.11835 | 113872.178 | 10.03 | | ^3A2 | 2 | 0.5771481 | 15.70500 | 126669.366 | 98.90 | | ^3A2 | 3 | 0.6713466 | 18.26827 | 147343.547 | 92.78 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.8580378255 2 ^1A1 -123.7797911575 3 ^1A1 -123.6651001169 1 ^3A1 -123.8848302882 2 ^3A1 -123.8280250227 3 ^3A1 -123.5987932988 1 ^1B1 -123.8948596042 2 ^1B1 -123.7302750544 3 ^1B1 -123.5393391670 1 ^3B1 -123.9783761026 2 ^3B1 -123.7736153825 3 ^3B1 -123.5432217079 1 ^1B2 -123.8948596042 2 ^1B2 -123.7302750544 3 ^1B2 -123.5393391670 1 ^3B2 -123.9783761026 2 ^3B2 -123.7736153825 3 ^3B2 -123.5432217079 1 ^1A2 -123.6651029648 2 ^1A2 -123.5274397629 3 ^1A2 -123.4914795906 1 ^3A2 -123.6522230537 2 ^3A2 -123.5939147737 3 ^3A2 -123.4997162732 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 11562.041 1223.194 Date and time (Linux) : Wed Oct 9 16:39:09 2019 Host name : nazare065.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 3 hours 12 minutes 43 seconds Total wall time used in DALTON: 20 minutes 23 seconds Date and time (Linux) : Wed Oct 9 16:39:09 2019 Host name : nazare065.cluster