************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 15:58:18 2019 Host name : nazare062.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 1.000 ******************************************************************* *********** 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 0.36688257 Isotope 1 5 : 0.00000000 0.00000000 -0.63311743 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 -0.6331174310 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.3668825690 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 : 0.529177 0.000000 Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 0.5292 Angstrom ( 1.0000 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 0.529177 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.951850 0.000000 1.000000 0.000000 IC 1.951850 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 258923.08 MHz ( 8.636744 cm-1) @ Nuclear repulsion energy : 45.000000000000 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 0.13635597 0.34658227 1.15607402 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 0.63 seconds Total CPU time used in HERMIT: 0.67 seconds Total wall time used in HERMIT: 0.17 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 -26.415269 -7.997135 -1.717838 -0.695650 -0.260356 -0.098853 Huckel EWMO eigenvalues for symmetry : 2 -0.878475 -0.161425 Huckel EWMO eigenvalues for symmetry : 3 -0.878475 -0.161425 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:58:18 2019 Host name : nazare062.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 0.21 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -117.802832542 8.76D+00 -1.18D+02 5 1 1 0 Virial theorem: -V/T = 1.896788 @ MULPOP B -0.39; F 0.39; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -119.410458223 2.63D+00 -1.61D+00 5 1 1 0 Virial theorem: -V/T = 1.853191 @ MULPOP B -1.22; F 1.22; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -119.573639731 6.26D-01 -1.63D-01 5 1 1 0 Virial theorem: -V/T = 1.890248 @ MULPOP B -1.40; F 1.40; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -119.587966260 1.05D-01 -1.43D-02 5 1 1 0 Virial theorem: -V/T = 1.885116 @ MULPOP B -1.38; F 1.38; ----------------------------------------------------------------------------- @ 5 -119.588983953 1.94D-02 -1.02D-03 5 1 1 0 Virial theorem: -V/T = 1.885087 @ MULPOP B -1.40; F 1.40; ----------------------------------------------------------------------------- @ 6 -119.589040513 5.29D-03 -5.66D-05 5 1 1 0 Virial theorem: -V/T = 1.885110 @ MULPOP B -1.40; F 1.40; ----------------------------------------------------------------------------- @ 7 -119.589044491 1.22D-03 -3.98D-06 5 1 1 0 Virial theorem: -V/T = 1.885132 @ MULPOP B -1.40; F 1.40; ----------------------------------------------------------------------------- @ 8 -119.589044921 2.14D-04 -4.30D-07 5 1 1 0 Virial theorem: -V/T = 1.885127 @ MULPOP B -1.40; F 1.40; ----------------------------------------------------------------------------- @ 9 -119.589044927 2.15D-05 -6.59D-09 5 1 1 0 Virial theorem: -V/T = 1.885127 @ MULPOP B -1.40; F 1.40; ----------------------------------------------------------------------------- @ 10 -119.589044927 2.89D-06 -4.23D-11 5 1 1 0 Virial theorem: -V/T = 1.885127 @ MULPOP B -1.40; F 1.40; ----------------------------------------------------------------------------- @ 11 -119.589044927 5.32D-07 -1.19D-12 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -119.589044927158 5.32D-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 -26.67380509 -8.24290803 -1.77639229 -0.72493313 -0.34185063 0.13235816 0.24759976 0.54945436 0.57451599 0.69450683 0.94626722 1.03095754 1.72842725 1.76042148 2.01705068 2.05354532 2.38635710 3.02159229 3.23701175 3.38539210 4.04089340 4.73959068 7.22468143 7.27674741 8.24236340 2 B1 -1.32718394 0.14617783 0.49006086 0.62756808 0.93506948 1.38915775 1.93371641 2.13774241 2.28859205 3.18007899 3.84795189 6.21421018 7.27206925 8.75544839 8.97455213 11.15783785 3 B2 -1.32718394 0.14617783 0.49006086 0.62756808 0.93506948 1.38915775 1.93371641 2.13774241 2.28859205 3.18007899 3.84795189 6.21421018 7.27206925 8.75544839 8.97455213 11.15783785 4 A2 0.54945436 1.72842725 2.01705068 3.38539210 7.27674741 9.40170757 E(LUMO) : 0.13235816 au (symmetry 1) - E(HOMO) : -0.34185063 au (symmetry 1) ------------------------------------------ gap : 0.47420879 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.396 0.081 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -119.589044927158 @ Nuclear repulsion: 45.000000000000 @ Electronic energy: -164.589044927158 @ Final gradient norm: 0.000000531998 Date and time (Linux) : Wed Oct 9 15:58:18 2019 Host name : nazare062.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 0.0131 1.0566 -0.0236 0.0645 0.0140 -0.0193 -0.1247 2 B :s 0.0422 0.3714 1.0103 1.5483 -0.6296 0.0037 -0.1847 3 B :s 0.0052 -0.0997 -0.2086 -0.4709 -0.0550 0.6880 0.3286 4 B :s -0.0184 -0.1583 -0.3826 -0.6861 -0.3086 -2.9889 -3.0743 5 B :pz -0.0109 0.1660 0.6800 1.4484 0.6181 -0.4621 -0.2651 6 B :pz 0.0142 -0.0861 -0.3000 -0.5540 -0.2201 0.7893 -0.6098 7 B :pz 0.0031 -0.0577 -0.2421 -0.5225 -0.0662 -0.7588 1.2162 8 B :dxx 0.0001 0.0103 0.0073 0.0410 0.0109 0.0653 0.1034 9 B :dyy 0.0001 0.0103 0.0073 0.0410 0.0109 0.0653 0.1034 10 B :dzz -0.0040 0.0376 0.0595 0.1340 0.0471 0.0685 0.0946 11 B :dxx -0.0000 -0.0047 -0.0273 -0.0263 0.0017 0.4939 0.5913 12 B :dyy -0.0000 -0.0047 -0.0273 -0.0263 0.0017 0.4939 0.5913 13 B :dzz -0.0001 -0.0006 -0.0136 0.0077 0.0356 0.4540 0.7237 14 B :fxxz 0.0002 0.0123 0.0224 0.0508 0.0105 -0.0680 0.0431 15 B :fyyz 0.0002 0.0123 0.0224 0.0508 0.0105 -0.0680 0.0431 16 B :fzzz -0.0011 0.0148 0.0284 0.0580 0.0176 -0.0724 0.0638 17 F :s 0.9954 -0.0622 -0.0208 -0.0402 -0.0094 -0.0180 0.0234 18 F :s -0.0046 0.0361 0.9687 0.0846 0.1782 0.0353 -0.0512 19 F :s 0.0132 0.0107 -0.0089 -0.0075 -0.0010 -0.0025 0.0559 20 F :s -0.0379 -0.2705 -0.6792 -1.2788 -0.0024 0.4192 0.1933 21 F :pz -0.0266 -0.1760 0.0281 -1.1934 0.0383 0.1678 0.0067 22 F :pz 0.0277 0.0080 -0.0929 -0.0842 -0.0276 0.0558 -0.1227 23 F :pz 0.0166 0.1168 0.1259 0.2829 0.1184 -0.0149 -0.6122 26 F :dzz 0.0030 0.0212 0.0034 0.0157 0.0118 0.0039 -0.0068 27 F :dxx 0.0040 -0.0083 -0.0013 -0.0188 -0.0167 0.0038 0.0375 28 F :dyy 0.0040 -0.0083 -0.0013 -0.0188 -0.0167 0.0038 0.0375 29 F :dzz 0.0014 0.0167 0.0287 0.0368 0.0184 -0.0017 0.0601 Orbital 8 9 10 11 12 13 14 1 B :s 0.0000 -0.0603 -0.0322 -0.5552 -0.0201 0.0000 -0.0077 2 B :s 0.0000 -0.6782 0.1737 -2.6586 -0.6426 0.0000 0.8000 3 B :s -0.0000 1.2990 -1.2194 1.2783 -1.5859 -0.0000 4.1877 4 B :s -0.0000 -0.9863 4.0415 -0.6782 -0.5771 -0.0000 -2.8033 5 B :pz -0.0000 -0.4340 0.3254 2.2334 -0.2804 -0.0000 -1.1186 6 B :pz 0.0000 0.9569 -4.4963 -7.8540 3.9281 0.0000 7.4063 7 B :pz 0.0000 -0.4127 0.2905 -0.1707 0.8031 0.0000 -0.1683 8 B :dxx 0.0257 0.0145 -0.2619 0.1813 -0.0864 -0.3657 0.1876 9 B :dyy -0.0257 0.0145 -0.2619 0.1813 -0.0864 0.3657 0.1876 10 B :dzz 0.0000 -0.0349 -0.4430 -0.0306 0.3485 0.0000 0.7433 11 B :dxx -0.5068 0.7033 -0.9857 0.8296 0.1544 0.2116 1.0305 12 B :dyy 0.5068 0.7033 -0.9857 0.8296 0.1544 -0.2116 1.0305 13 B :dzz 0.0000 -0.5468 -2.2948 -0.6583 1.9028 -0.0000 1.2954 14 B :fxxz -0.0222 -0.0932 0.2060 0.4199 -0.0945 -0.4192 -0.5569 15 B :fyyz 0.0222 -0.0932 0.2060 0.4199 -0.0945 0.4192 -0.5569 16 B :fzzz 0.0000 -0.2074 0.1055 0.3347 0.0818 0.0000 -0.6264 17 F :s 0.0000 -0.0841 0.0786 0.1513 -0.0683 0.0000 -0.2291 18 F :s 0.0000 -0.4587 0.4465 0.7833 -0.0811 0.0000 -0.3652 19 F :s -0.0000 0.0827 -0.0240 0.2036 0.4434 -0.0000 0.6346 20 F :s -0.0000 0.3719 3.6885 1.4563 -3.9918 -0.0000 -9.3745 21 F :pz 0.0000 0.1071 0.3199 -0.0716 0.4944 -0.0000 -0.2858 22 F :pz -0.0000 0.5016 0.2142 0.0342 -0.2653 -0.0000 0.9201 23 F :pz 0.0000 1.0814 1.4016 3.2750 -5.2633 0.0000 0.2633 24 F :dxx -0.0085 0.0130 -0.0005 0.0023 0.0518 -0.0307 0.0706 25 F :dyy 0.0085 0.0130 -0.0005 0.0023 0.0518 0.0307 0.0706 26 F :dzz -0.0000 0.0155 -0.0330 -0.0100 0.0286 -0.0000 0.0936 27 F :dxx -0.0147 0.0822 -0.0126 0.1168 0.3133 0.0342 0.5545 28 F :dyy 0.0147 0.0822 -0.0126 0.1168 0.3133 -0.0342 0.5545 29 F :dzz 0.0000 0.0105 -0.1688 -0.0203 0.5917 0.0000 0.6337 30 F :fxxz 0.0067 -0.0112 -0.0200 -0.0159 -0.0045 -0.0145 -0.0037 31 F :fyyz -0.0067 -0.0112 -0.0200 -0.0159 -0.0045 0.0145 -0.0037 32 F :fzzz -0.0000 -0.0152 0.0102 0.0230 -0.0151 -0.0000 -0.0344 Orbital 15 8 B :dxx 0.3524 9 B :dyy -0.3524 11 B :dxx -0.2377 12 B :dyy 0.2377 14 B :fxxz -0.3895 15 B :fyyz 0.3895 27 F :dxx 0.1861 28 F :dyy -0.1861 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px 0.9649 -0.0492 0.4050 -0.5009 -1.7102 -1.1458 0.0000 2 B :px -0.4872 0.8175 0.9246 5.7267 -1.9927 7.6452 -0.0000 3 B :px -0.3262 -1.2633 -0.6858 -0.7953 0.1250 -0.1126 -0.0000 4 B :dxz 0.1195 0.1005 0.0999 0.2975 -0.0773 0.9790 0.0000 5 B :dxz 0.0193 -0.0278 -0.9819 1.6552 -2.2764 1.2587 0.0000 6 B :fxxx 0.0087 -0.0721 -0.0897 -0.2863 -0.1674 -0.4431 -0.2047 7 B :fxyy 0.0087 -0.0721 -0.0897 -0.2863 -0.1674 -0.4431 0.6140 8 B :fxzz 0.0379 -0.0513 -0.1556 -0.1097 -0.2487 -0.2418 0.0000 9 F :px 1.0866 0.2430 -0.1870 -0.3321 0.1825 0.6117 0.0000 10 F :px -0.3463 -0.2070 -0.1641 -0.5791 -0.7317 -0.3774 -0.0000 11 F :px -0.2897 -0.0372 0.4303 -2.5995 5.5447 -4.8841 -0.0000 12 F :dxz -0.0485 -0.0101 -0.0121 0.0116 0.0340 -0.0164 0.0000 13 F :dxz -0.0053 0.0480 0.0766 0.2034 0.0879 0.5902 -0.0000 14 F :fxxx 0.0138 0.0080 0.0029 0.0160 0.0546 -0.0192 0.0022 15 F :fxyy 0.0138 0.0080 0.0029 0.0160 0.0546 -0.0192 -0.0067 16 F :fxzz 0.0301 0.0089 -0.0057 0.0016 0.0516 -0.0471 0.0000 Orbital 8 9 10 11 1 B :px 0.4473 0.7967 -0.1804 5.2212 2 B :px 3.5234 2.4084 0.0537 1.7071 3 B :px -0.3136 -0.9352 -0.0497 -1.8420 4 B :dxz -0.1070 0.2189 -1.6158 1.3571 5 B :dxz 1.5102 -0.7004 -0.4867 1.1933 6 B :fxxx -0.3312 -0.6730 -0.0550 -0.2464 7 B :fxyy -0.3312 -0.6730 -0.0550 -0.2464 8 B :fxzz 0.6448 -0.8278 -1.1252 0.1653 9 F :px 0.4420 0.2936 0.1043 -2.6475 10 F :px -0.8424 -1.2764 1.6877 2.4920 11 F :px -3.3325 1.9042 1.2518 -3.7123 12 F :dxz 0.0155 -0.0750 -0.0017 0.0247 13 F :dxz -0.0523 0.0095 1.1482 1.1994 14 F :fxxx 0.0237 0.0597 -0.0234 -0.2609 15 F :fxyy 0.0237 0.0597 -0.0234 -0.2609 16 F :fxzz 0.0417 0.0713 -0.0375 -0.3232 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py 0.9649 -0.0492 0.4050 -0.5009 -1.7102 -1.1458 0.0000 2 B :py -0.4872 0.8175 0.9246 5.7267 -1.9927 7.6452 -0.0000 3 B :py -0.3262 -1.2633 -0.6858 -0.7953 0.1250 -0.1126 -0.0000 4 B :dyz 0.1195 0.1005 0.0999 0.2975 -0.0773 0.9790 0.0000 5 B :dyz 0.0193 -0.0278 -0.9819 1.6552 -2.2764 1.2587 -0.0000 6 B :fxxy 0.0087 -0.0721 -0.0897 -0.2863 -0.1674 -0.4431 0.6140 7 B :fyyy 0.0087 -0.0721 -0.0897 -0.2863 -0.1674 -0.4431 -0.2047 8 B :fyzz 0.0379 -0.0513 -0.1556 -0.1097 -0.2487 -0.2418 0.0000 9 F :py 1.0866 0.2430 -0.1870 -0.3321 0.1825 0.6117 0.0000 10 F :py -0.3463 -0.2070 -0.1641 -0.5791 -0.7317 -0.3774 -0.0000 11 F :py -0.2897 -0.0372 0.4303 -2.5995 5.5447 -4.8841 0.0000 12 F :dyz -0.0485 -0.0101 -0.0121 0.0116 0.0340 -0.0164 -0.0000 13 F :dyz -0.0053 0.0480 0.0766 0.2034 0.0879 0.5902 -0.0000 14 F :fxxy 0.0138 0.0080 0.0029 0.0160 0.0546 -0.0192 -0.0067 15 F :fyyy 0.0138 0.0080 0.0029 0.0160 0.0546 -0.0192 0.0022 16 F :fyzz 0.0301 0.0089 -0.0057 0.0016 0.0516 -0.0471 0.0000 Orbital 8 9 10 11 1 B :py 0.4473 0.7967 -0.1804 5.2212 2 B :py 3.5234 2.4084 0.0537 1.7071 3 B :py -0.3136 -0.9352 -0.0497 -1.8420 4 B :dyz -0.1070 0.2189 -1.6158 1.3571 5 B :dyz 1.5102 -0.7004 -0.4867 1.1933 6 B :fxxy -0.3312 -0.6730 -0.0550 -0.2464 7 B :fyyy -0.3312 -0.6730 -0.0550 -0.2464 8 B :fyzz 0.6448 -0.8278 -1.1252 0.1653 9 F :py 0.4420 0.2936 0.1043 -2.6475 10 F :py -0.8424 -1.2764 1.6877 2.4920 11 F :py -3.3325 1.9042 1.2518 -3.7123 12 F :dyz 0.0155 -0.0750 -0.0017 0.0247 13 F :dyz -0.0523 0.0095 1.1482 1.1994 14 F :fxxy 0.0237 0.0597 -0.0234 -0.2609 15 F :fyyy 0.0237 0.0597 -0.0234 -0.2609 16 F :fyzz 0.0417 0.0713 -0.0375 -0.3232 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :dxy -0.0515 0.7313 0.7048 -1.6005 0.6059 0.8488 2 B :dxy 1.0137 -0.4232 -0.4754 0.0963 -0.1918 0.0149 3 B :fxyz 0.0443 0.8384 -0.7790 -1.1002 0.1270 0.5379 4 F :dxy 0.0170 0.0614 -0.0003 -0.0106 -0.4052 1.1748 5 F :dxy 0.0294 -0.0684 0.3722 2.1007 -0.1836 -1.5089 6 F :fxyz -0.0134 0.0290 -0.0186 -0.0361 1.0042 0.5033 Total CPU time used in SIRIUS : 0.45 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 15:58:18 2019 Host name : nazare062.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 -26.6738 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -8.2429 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 : -119.8878333233635516 Iter. 1: Coupled cluster CC2 energy : -119.8878185910341898 Iter. 2: Coupled cluster CC2 energy : -119.8892084998755792 Iter. 3: Coupled cluster CC2 energy : -119.8893752061511293 Iter. 4: Coupled cluster CC2 energy : -119.8893300626543663 Iter. 5: Coupled cluster CC2 energy : -119.8893258024776429 Iter. 6: Coupled cluster CC2 energy : -119.8893303272960509 Iter. 7: Coupled cluster CC2 energy : -119.8893304134383300 Iter. 8: Coupled cluster CC2 energy : -119.8893302207662401 Iter. 9: Coupled cluster CC2 energy : -119.8893302540233066 Iter. 10: Coupled cluster CC2 energy : -119.8893302582824845 CC2 energy converged to within 0.10D-07 is -119.889330258282 Final 2-norm of the CC vector function: 4.88794993D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -119.5890449272 Total MP2 energy: -119.8878333234 Total CC2 energy: -119.8893302583 +--------------------------------------------+ ! 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. 28 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2668092180 7.2602481423 2 0.3817506523 10.3879636720 3 0.4847615033 13.1910315159 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -119.622521040263337 @@ 1 2 -119.507579605985882 @@ 1 3 -119.404568755005940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7978 % Double Excitation Contribution : 2.2022 % ||T1||/||T2|| : 6.6640 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 | | 0.980571 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 55 28 | 1513 | -0.041648 | | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.060670 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.063178 | | 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.044989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.197786 Printed all double excitations greater than 0.029680 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0571 % Double Excitation Contribution : 1.9429 % ||T1||/||T2|| : 7.1042 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 | | 0.979122 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.032259 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.088884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198048 Printed all double excitations greater than 0.027877 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1237 % Double Excitation Contribution : 4.8763 % ||T1||/||T2|| : 4.4167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.955988 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.064995 | | 1 1 1 1 | 4 1 2 2 | 31 28 | 493 | -0.048113 | | 1 1 1 1 | 5 1 2 2 | 32 28 | 524 | -0.050871 | | 1 1 1 1 | 7 1 2 2 | 34 28 | 589 | -0.062129 | | 1 1 1 1 | 2 1 3 2 | 56 28 | 1568 | -0.078151 | | 1 1 1 1 | 6 1 3 2 | 60 28 | 1798 | 0.045157 | | 2 1 2 1 | 3 1 1 2 | 84 28 | 3514 | -0.046376 | | 3 1 3 1 | 3 1 1 2 | 99 28 | 4879 | -0.046376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.195063 Printed all double excitations greater than 0.044165 -------------------------- 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. 28 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2486005007 6.7647637399 2 0.3268210053 8.8932519424 3 0.4655978898 12.6695630674 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -119.640729757560408 @@ 1 2 -119.562509253007704 @@ 1 3 -119.423732368457308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5156 % Double Excitation Contribution (+/-): 0.0927 % / 0.3917 % ||T1||/||T2|| : 14.3330 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 | | 0.972851 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.031520 | | 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.024374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.199515 Printed all double excitations greater than 0.013920 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6783 % Double Excitation Contribution (+/-): 0.0560 % / 0.2657 % ||T1||/||T2|| : 17.6021 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 | | 0.975402 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.024973 | | 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.011948 | | 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.012174 | | 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.015021 | | 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | 0.011387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.199678 Printed all double excitations greater than 0.011344 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4638 % Double Excitation Contribution (+/-): 0.5067 % / 1.0296 % ||T1||/||T2|| : 8.0059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.970386 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 2 2 | 34 28 | (-) 589 | -0.030353 | | 1 1 1 1 | 2 1 3 2 | 56 28 | (+) 1568 | -0.032801 | | 1 1 1 1 | 2 1 3 2 | 56 28 | (-) 1568 | -0.037468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.198458 Printed all double excitations greater than 0.024789 ******************************************************************************* -------------------------- 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. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2749480843 7.4817179605 2 0.5030342405 13.6882579899 3 0.5593194385 15.2198561374 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -119.614382173952265 @@ 2 2 -119.386296017749530 @@ 2 3 -119.330010819772966 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0195 % Double Excitation Contribution : 2.9805 % ||T1||/||T2|| : 5.7054 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 | | 0.981451 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.078873 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.092600 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.057480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.196997 Printed all double excitations greater than 0.034528 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0215 % Double Excitation Contribution : 4.9785 % ||T1||/||T2|| : 4.3688 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 | | 0.952266 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.081633 | | 2 1 1 1 | 9 23 1 1 | 9 23 | 1725 | 0.054415 | | 2 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.048999 | | 1 1 2 1 | 10 22 1 1 | 55 22 | 1693 | -0.060586 | | 1 1 2 1 | 13 22 1 1 | 58 22 | 1696 | -0.046316 | | 1 1 2 1 | 14 22 1 1 | 59 22 | 1697 | -0.045152 | | 1 1 2 1 | 16 22 1 1 | 61 22 | 1699 | -0.055171 | | 1 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.047049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.194958 Printed all double excitations greater than 0.044625 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0369 % Double Excitation Contribution : 1.9631 % ||T1||/||T2|| : 7.0668 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 | | 0.982855 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.051016 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.034466 | | 4 3 1 1 | 2 6 2 2 | 8 21 | 9626 | 0.034466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198027 Printed all double excitations greater than 0.028022 ******************************************************************************* -------------------------- 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. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2361383184 6.4256505097 2 0.4627787446 12.5928502239 3 0.5012000834 13.6383480365 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -119.653191939844518 @@ 2 2 -119.426551513669779 @@ 2 3 -119.388130174846026 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6256 % Double Excitation Contribution (+/-): 0.0632 % / 0.3112 % ||T1||/||T2|| : 16.3134 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 | | 0.962920 | | 2 1 | 2 3 | 32 | | -0.237075 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.016045 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.028658 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.014800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199625 Printed all double excitations greater than 0.012237 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6062 % Double Excitation Contribution (+/-): 0.0771 % / 0.3168 % ||T1||/||T2|| : 15.9035 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 | | 0.229054 | | 2 1 | 2 3 | 32 | | 0.945940 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.019441 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.020603 | | 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | -0.013275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.199606 Printed all double excitations greater than 0.012551 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2949 % Double Excitation Contribution (+/-): 0.5019 % / 1.2032 % ||T1||/||T2|| : 7.5926 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 | | 0.949388 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | 0.040438 | | 2 1 1 1 | 9 23 1 1 | 9 23 | (-) 1725 | -0.027031 | | 2 1 1 1 | 5 17 1 2 | 5 44 | (+) 3359 | 0.029916 | | 1 1 2 1 | 10 22 1 1 | 55 22 | (-) 1693 | 0.027897 | | 1 1 2 1 | 16 22 1 1 | 61 22 | (-) 1699 | 0.027718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.198288 Printed all double excitations greater than 0.026116 ******************************************************************************* -------------------------- 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. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2749480843 7.4817179605 2 0.5030342405 13.6882579899 3 0.5593194385 15.2198561374 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -119.614382173952265 @@ 3 2 -119.386296017749530 @@ 3 3 -119.330010819772994 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0195 % Double Excitation Contribution : 2.9805 % ||T1||/||T2|| : 5.7054 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 | | 0.981451 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.078873 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.092600 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.057480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.196997 Printed all double excitations greater than 0.034528 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0215 % Double Excitation Contribution : 4.9785 % ||T1||/||T2|| : 4.3688 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 | | 0.952266 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.081633 | | 3 1 1 1 | 9 23 1 1 | 9 23 | 1725 | 0.054415 | | 3 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.047049 | | 4 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.048999 | | 1 1 3 1 | 4 22 1 1 | 55 22 | 1693 | -0.060586 | | 1 1 3 1 | 7 22 1 1 | 58 22 | 1696 | -0.046316 | | 1 1 3 1 | 8 22 1 1 | 59 22 | 1697 | -0.045152 | | 1 1 3 1 | 10 22 1 1 | 61 22 | 1699 | -0.055171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.194958 Printed all double excitations greater than 0.044625 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0369 % Double Excitation Contribution : 1.9631 % ||T1||/||T2|| : 7.0668 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 | | 0.982855 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.051016 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | 0.034466 | | 4 2 1 1 | 2 6 2 2 | 8 21 | 9626 | 0.034466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198027 Printed all double excitations greater than 0.028022 ******************************************************************************* -------------------------- 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. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2361383184 6.4256505097 2 0.4627787446 12.5928502239 3 0.5012000834 13.6383480365 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -119.653191939844518 @@ 3 2 -119.426551513669779 @@ 3 3 -119.388130174846026 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6256 % Double Excitation Contribution (+/-): 0.0632 % / 0.3112 % ||T1||/||T2|| : 16.3134 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 | | 0.962920 | | 3 1 | 2 3 | 32 | | -0.237075 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.016045 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.028658 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.014800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199625 Printed all double excitations greater than 0.012237 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6062 % Double Excitation Contribution (+/-): 0.0771 % / 0.3168 % ||T1||/||T2|| : 15.9035 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 | | 0.229054 | | 3 1 | 2 3 | 32 | | 0.945940 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.019441 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.020603 | | 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | -0.013275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.199606 Printed all double excitations greater than 0.012551 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2949 % Double Excitation Contribution (+/-): 0.5019 % / 1.2032 % ||T1||/||T2|| : 7.5926 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 | | 0.949388 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | 0.040438 | | 3 1 1 1 | 9 23 1 1 | 9 23 | (-) 1725 | -0.027031 | | 3 1 1 1 | 5 17 1 2 | 5 44 | (+) 3359 | 0.029916 | | 1 1 3 1 | 4 22 1 1 | 55 22 | (-) 1693 | 0.027897 | | 1 1 3 1 | 10 22 1 1 | 61 22 | (-) 1699 | 0.027718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.198288 Printed all double excitations greater than 0.026116 ******************************************************************************* -------------------------- 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. 7 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5871264479 15.9765233549 2 0.8205667763 22.3287578189 3 0.9781257324 26.6161551106 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -119.302203810337247 @@ 4 2 -119.068763482017104 @@ 4 3 -118.911204525861123 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3583 % Double Excitation Contribution : 3.6417 % ||T1||/||T2|| : 5.1439 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 | | 0.980893 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.098098 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.046101 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.046101 | | 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | 0.046683 | | 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | -0.052902 | | 2 1 3 1 | 11 2 1 2 | 44 29 | 7472 | -0.041138 | | 2 1 3 1 | 13 2 1 2 | 46 29 | 7474 | 0.062867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.196325 Printed all double excitations greater than 0.038167 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2557 % Double Excitation Contribution : 4.7443 % ||T1||/||T2|| : 4.4808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.972287 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 16 1 1 | 2 16 | 6806 | -0.055093 | | 4 1 1 1 | 6 16 1 1 | 6 16 | 6810 | 0.047508 | | 3 1 2 1 | 4 15 1 1 | 22 15 | 6778 | -0.051658 | | 3 1 2 1 | 7 15 1 1 | 25 15 | 6781 | -0.044232 | | 3 1 2 1 | 10 15 1 1 | 28 15 | 6784 | -0.051502 | | 3 1 2 1 | 12 16 1 1 | 30 16 | 6834 | -0.047815 | | 2 1 3 1 | 12 16 1 1 | 45 16 | 6849 | -0.047815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.195198 Printed all double excitations greater than 0.043563 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9105 % Double Excitation Contribution : 98.0895 % ||T1||/||T2|| : 0.1396 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 | | -0.068097 | | 3 2 | 1 1 | 19 | | -0.068097 | | 4 1 | 1 3 | 13 | | -0.094862 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.989957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9991 Printed all single excitations greater than 0.027644 Printed all double excitations greater than 0.198080 ******************************************************************************* -------------------------- 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. 7 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5610350620 15.2665406286 2 0.8211264002 22.3439859605 3 0.9748019073 26.5257092291 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -119.328295196235914 @@ 4 2 -119.068203858092502 @@ 4 3 -118.914528350946412 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6570 % Double Excitation Contribution (+/-): 0.0618 % / 0.2812 % ||T1||/||T2|| : 17.0448 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 | | 0.996097 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.016906 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.021301 | | 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | -0.015897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.199657 Printed all double excitations greater than 0.011714 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3697 % Double Excitation Contribution (+/-): 0.4440 % / 1.1862 % ||T1||/||T2|| : 7.7679 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.987369 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 16 1 1 | 2 16 | (-) 6806 | 0.028021 | | 3 1 2 1 | 4 15 1 1 | 22 15 | (-) 6778 | 0.025769 | | 3 1 2 1 | 10 15 1 1 | 28 15 | (-) 6784 | 0.026152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.198363 Printed all double excitations greater than 0.025536 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.5257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3439 % Double Excitation Contribution (+/-): 0.0185 % / 96.6376 % ||T1||/||T2|| : 0.1860 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 | | -0.127758 | | 3 2 | 1 1 | 19 | | 0.127758 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.982851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9993 Printed all single excitations greater than 0.036573 Printed all double excitations greater than 0.196628 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 : -119.8893302582824845 Iter. 1: Coupled cluster CCSD energy : -119.8954428376561197 Iter. 2: Coupled cluster CCSD energy : -119.8992446301435137 Iter. 3: Coupled cluster CCSD energy : -119.8990842378110386 Iter. 4: Coupled cluster CCSD energy : -119.8989994214388162 Iter. 5: Coupled cluster CCSD energy : -119.8990020131708860 Iter. 6: Coupled cluster CCSD energy : -119.8990009108673291 Iter. 7: Coupled cluster CCSD energy : -119.8990005587313590 Iter. 8: Coupled cluster CCSD energy : -119.8990005904046683 Iter. 9: Coupled cluster CCSD energy : -119.8990005840069415 CCSD energy converged to within 0.10D-07 is -119.899000584007 Final 2-norm of the CC vector function: 1.01416792D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -119.5890449272 Total RSTAR energy: -119.8893302583 Total CCSD energy: -119.8990005840 +--------------------------------------------+ ! 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 0.2665910098 7.2543103954 2 0.3778779992 10.2825834194 3 0.4939863739 13.4420530151 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -119.632409574177657 @@ 1 2 -119.521122584853757 @@ 1 3 -119.405014210092304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6173 % Double Excitation Contribution : 3.3827 % ||T1||/||T2|| : 5.3444 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 | | 0.975318 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 55 28 | 1513 | -0.042002 | | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.071285 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.089976 | | 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.068181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.196588 Printed all double excitations greater than 0.036784 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3646 % Double Excitation Contribution : 3.6354 % ||T1||/||T2|| : 5.1486 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 | | 0.972009 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.057005 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.126658 | | 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | -0.045129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.196331 Printed all double excitations greater than 0.038133 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8234 % Double Excitation Contribution : 5.1766 % ||T1||/||T2|| : 4.2799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.954768 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.051779 | | 1 1 1 1 | 5 1 2 2 | 32 28 | 524 | -0.053158 | | 1 1 1 1 | 7 1 2 2 | 34 28 | 589 | -0.061076 | | 1 1 1 1 | 2 1 3 2 | 56 28 | 1568 | -0.086551 | | 1 1 1 1 | 6 1 3 2 | 60 28 | 1798 | 0.053865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.194755 Printed all double excitations greater than 0.045504 -------------------------- 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 0.2495144477 6.7896335030 2 0.3279002417 8.9226194594 3 0.4718158009 12.8387610344 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -119.649486136279577 @@ 1 2 -119.571100342308156 @@ 1 3 -119.427184783115806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2968 % Double Excitation Contribution (+/-): 0.0880 % / 0.6151 % ||T1||/||T2|| : 11.8834 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 | | 0.973605 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.042602 | | 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.030753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.199296 Printed all double excitations greater than 0.016771 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4740 % Double Excitation Contribution (+/-): 0.0539 % / 0.4721 % ||T1||/||T2|| : 13.7520 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 | | 0.976431 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.036859 | | 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.019306 | | 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.017756 | | 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.020945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.199473 Printed all double excitations greater than 0.014505 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4384 % Double Excitation Contribution (+/-): 0.4891 % / 1.0725 % ||T1||/||T2|| : 7.9395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.968485 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 2 2 | 34 28 | (-) 589 | -0.027553 | | 1 1 1 1 | 2 1 3 2 | 56 28 | (+) 1568 | -0.038508 | | 1 1 1 1 | 2 1 3 2 | 56 28 | (-) 1568 | -0.043574 | | 1 1 1 1 | 6 1 3 2 | 60 28 | (-) 1798 | 0.026989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.198432 Printed all double excitations greater than 0.024993 ******************************************************************************* -------------------------- 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 0.2721706801 7.4061409476 2 0.5110373117 13.9060326350 3 0.5567386182 15.1496284439 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -119.626829903880193 @@ 2 2 -119.387963272279208 @@ 2 3 -119.342261965825486 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0271 % Double Excitation Contribution : 4.9729 % ||T1||/||T2|| : 4.3714 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 | | 0.971326 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.099503 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.128559 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.076154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.194964 Printed all double excitations greater than 0.044600 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7115 % Double Excitation Contribution : 5.2885 % ||T1||/||T2|| : 4.2319 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 | | 0.946875 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.093143 | | 2 1 1 1 | 9 23 1 1 | 9 23 | 1725 | 0.066443 | | 1 1 2 1 | 10 22 1 1 | 55 22 | 1693 | -0.047835 | | 1 1 2 1 | 16 22 1 1 | 61 22 | 1699 | -0.051249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.194640 Printed all double excitations greater than 0.045994 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1555 % Double Excitation Contribution : 3.8445 % ||T1||/||T2|| : 5.0011 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 | | 0.973667 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.078692 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.039899 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.041759 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.056751 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.039899 | | 4 3 1 1 | 2 6 2 2 | 8 21 | 9626 | 0.056751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.196118 Printed all double excitations greater than 0.039215 ******************************************************************************* -------------------------- 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 0.2365735308 6.4374932399 2 0.4628107569 12.5937213221 3 0.5075973079 13.8124253690 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -119.662427053229806 @@ 2 2 -119.436189827121567 @@ 2 3 -119.391403276113508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3712 % Double Excitation Contribution (+/-): 0.0603 % / 0.5685 % ||T1||/||T2|| : 12.5708 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 | | 0.962504 | | 2 1 | 2 3 | 32 | | -0.233367 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.024889 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.042623 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.022096 | | 2 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.016826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199370 Printed all double excitations greater than 0.015860 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3024 % Double Excitation Contribution (+/-): 0.0707 % / 0.6269 % ||T1||/||T2|| : 11.9310 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 | | 0.225767 | | 2 1 | 2 3 | 32 | | 0.950515 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.037914 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.035313 | | 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | -0.021638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.199301 Printed all double excitations greater than 0.016704 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1127 % Double Excitation Contribution (+/-): 0.4613 % / 1.4260 % ||T1||/||T2|| : 7.2100 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 | | 0.949759 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | 0.047289 | | 2 1 1 1 | 9 23 1 1 | 9 23 | (-) 1725 | -0.033628 | | 2 1 1 1 | 5 17 1 2 | 5 44 | (+) 3359 | 0.033766 | | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.032457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.198104 Printed all double excitations greater than 0.027476 ******************************************************************************* -------------------------- 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 0.2721706801 7.4061409476 2 0.5110373117 13.9060326350 3 0.5567386182 15.1496284439 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -119.626829903880179 @@ 3 2 -119.387963272279194 @@ 3 3 -119.342261965825472 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0271 % Double Excitation Contribution : 4.9729 % ||T1||/||T2|| : 4.3714 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 | | 0.971326 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.099503 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.128559 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.076154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.194964 Printed all double excitations greater than 0.044600 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7115 % Double Excitation Contribution : 5.2885 % ||T1||/||T2|| : 4.2319 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 | | 0.946875 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.093143 | | 3 1 1 1 | 9 23 1 1 | 9 23 | 1725 | 0.066443 | | 1 1 3 1 | 4 22 1 1 | 55 22 | 1693 | -0.047835 | | 1 1 3 1 | 10 22 1 1 | 61 22 | 1699 | -0.051249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.194640 Printed all double excitations greater than 0.045994 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1555 % Double Excitation Contribution : 3.8445 % ||T1||/||T2|| : 5.0011 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 | | 0.973667 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.078692 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.039899 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.041759 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | 0.056751 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.039899 | | 4 2 1 1 | 2 6 2 2 | 8 21 | 9626 | 0.056751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.196118 Printed all double excitations greater than 0.039215 ******************************************************************************* -------------------------- 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 0.2365735308 6.4374932399 2 0.4628107569 12.5937213221 3 0.5075973079 13.8124253690 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -119.662427053229806 @@ 3 2 -119.436189827121552 @@ 3 3 -119.391403276113493 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3712 % Double Excitation Contribution (+/-): 0.0603 % / 0.5685 % ||T1||/||T2|| : 12.5708 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 | | 0.962504 | | 3 1 | 2 3 | 32 | | -0.233367 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.024889 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.042623 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.022096 | | 3 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.016826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199370 Printed all double excitations greater than 0.015860 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3024 % Double Excitation Contribution (+/-): 0.0707 % / 0.6269 % ||T1||/||T2|| : 11.9310 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 | | 0.225767 | | 3 1 | 2 3 | 32 | | 0.950515 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.037914 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.035313 | | 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | -0.021638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.199301 Printed all double excitations greater than 0.016704 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1127 % Double Excitation Contribution (+/-): 0.4613 % / 1.4260 % ||T1||/||T2|| : 7.2100 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 | | 0.949759 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | 0.047289 | | 3 1 1 1 | 9 23 1 1 | 9 23 | (-) 1725 | -0.033628 | | 3 1 1 1 | 5 17 1 2 | 5 44 | (+) 3359 | 0.033766 | | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.032457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.198104 Printed all double excitations greater than 0.027476 ******************************************************************************* -------------------------- 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 0.5700786194 15.5126283421 2 0.7161422016 19.4872205962 3 0.8197842290 22.3074636244 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -119.328921964617422 @@ 4 2 -119.182858382425067 @@ 4 3 -119.079216355012534 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.7646 % Double Excitation Contribution : 15.2354 % ||T1||/||T2|| : 2.3587 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 | | 0.919931 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.251418 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.152330 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.152330 | | 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | 0.094982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.184135 Printed all double excitations greater than 0.078065 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.3476 % Double Excitation Contribution : 89.6524 % ||T1||/||T2|| : 0.3397 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 | | -0.310473 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.816582 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.269931 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.269931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.064335 Printed all double excitations greater than 0.189370 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2039 % Double Excitation Contribution : 7.7961 % ||T1||/||T2|| : 3.4390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.955924 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 31 16 | 1201 | 0.070251 | | 3 2 1 1 | 1 1 2 3 | 16 31 | 2356 | 0.070251 | | 4 1 1 1 | 2 16 1 1 | 2 16 | 6806 | -0.069755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.192046 Printed all double excitations greater than 0.055843 ******************************************************************************* -------------------------- 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 0.5596826372 15.2297392764 2 0.6794525309 18.4888438702 3 0.8179361817 22.2571756983 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -119.339317946809516 @@ 4 2 -119.219548053127440 @@ 4 3 -119.081064402351217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2861 % Double Excitation Contribution (+/-): 0.0650 % / 0.6489 % ||T1||/||T2|| : 11.7927 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 | | 0.994492 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.017106 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.017106 | | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.030851 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.037840 | | 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | -0.026615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199285 Printed all double excitations greater than 0.016899 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3540 % Double Excitation Contribution (+/-): 0.1880 % / 98.4580 % ||T1||/||T2|| : 0.1172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.079353 | | 3 2 | 1 1 | 19 | | 0.079353 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.846008 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.326731 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.326731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.023272 Printed all double excitations greater than 0.198641 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2294 % Double Excitation Contribution (+/-): 0.4088 % / 2.3619 % ||T1||/||T2|| : 5.9239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.981653 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 31 16 | (-) 1201 | -0.046498 | | 3 2 1 1 | 1 1 2 3 | 16 31 | (-) 2356 | 0.046498 | | 4 1 1 1 | 2 16 1 1 | 2 16 | (-) 6806 | 0.035890 | | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.033529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.197210 Printed all double excitations greater than 0.033290 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 : -119.8990005840069415 Iter. 1: Coupled cluster CC3 energy : -119.9052981323540479 Iter. 2: Coupled cluster CC3 energy : -119.9053902638552955 Iter. 3: Coupled cluster CC3 energy : -119.9055376703017401 Iter. 4: Coupled cluster CC3 energy : -119.9055565981370819 Iter. 5: Coupled cluster CC3 energy : -119.9055516912463730 Iter. 6: Coupled cluster CC3 energy : -119.9055513131017392 Iter. 7: Coupled cluster CC3 energy : -119.9055517223786751 Iter. 8: Coupled cluster CC3 energy : -119.9055516944395947 Iter. 9: Coupled cluster CC3 energy : -119.9055517012836134 CC3 energy converged to within 0.10D-07 is -119.905551701284 Final 2-norm of the CC vector function: 3.93004705D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -119.5890449272 Total RSTAR energy: -119.8990005840 Total CC3 energy: -119.9055517013 +--------------------------------------------+ ! 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= 0.493986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2664817315 7.2513367800 2 0.3768565510 10.2547884019 3 0.4890282928 13.3071367661 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -119.639069969810961 @@ 1 2 -119.528695150262863 @@ 1 3 -119.416523408441506 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9764 % Double Excitation Contribution : 4.0236 % ||T1||/||T2|| : 4.8840 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 | | 0.972143 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 55 28 | 1513 | -0.053932 | | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.079256 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.096531 | | 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.072284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.195935 Printed all double excitations greater than 0.040118 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9850 % Double Excitation Contribution : 4.0150 % ||T1||/||T2|| : 4.8894 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 | | 0.970622 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.059532 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.132863 | | 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | -0.046291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.195944 Printed all double excitations greater than 0.040075 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6718 % Double Excitation Contribution : 7.3282 % ||T1||/||T2|| : 3.5561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.942752 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.068734 | | 1 1 1 1 | 5 1 2 2 | 32 28 | 524 | -0.062889 | | 1 1 1 1 | 7 1 2 2 | 34 28 | 589 | -0.069229 | | 1 1 1 1 | 2 1 3 2 | 56 28 | 1568 | -0.121903 | | 1 1 1 1 | 6 1 3 2 | 60 28 | 1798 | 0.063013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.192532 Printed all double excitations greater than 0.054141 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= 0.489028 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266480 7.251303 2 0.376856 10.254775 3 0.489034 13.307279 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -119.416518177473321 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9764 % Double Excitation Contribution : 4.0236 % ||T1||/||T2|| : 4.8840 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 | | 0.972142 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 55 28 | 1513 | -0.053932 | | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.079255 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.096530 | | 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.072284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.195935 Printed all double excitations greater than 0.040118 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9850 % Double Excitation Contribution : 4.0150 % ||T1||/||T2|| : 4.8894 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 | | 0.970621 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.059532 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.132862 | | 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | -0.046291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.195944 Printed all double excitations greater than 0.040075 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6759 % Double Excitation Contribution : 7.3241 % ||T1||/||T2|| : 3.5572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.942777 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.068694 | | 1 1 1 1 | 5 1 2 2 | 32 28 | 524 | -0.062869 | | 1 1 1 1 | 7 1 2 2 | 34 28 | 589 | -0.069213 | | 1 1 1 1 | 2 1 3 2 | 56 28 | 1568 | -0.121845 | | 1 1 1 1 | 6 1 3 2 | 60 28 | 1798 | 0.063001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.192537 Printed all double excitations greater than 0.054126 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= 0.376856 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266490 7.251564 2 0.376878 10.255371 Converged root to diff. -0.000022 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -119.528673738075085 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0032 % Double Excitation Contribution : 3.9968 % ||T1||/||T2|| : 4.9010 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 | | 0.972278 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 55 28 | 1513 | -0.053378 | | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.078909 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.096239 | | 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.072128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.195962 Printed all double excitations greater than 0.039984 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9984 % Double Excitation Contribution : 4.0016 % ||T1||/||T2|| : 4.8979 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 | | 0.970684 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.059442 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.132629 | | 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | -0.046278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.195958 Printed all double excitations greater than 0.040008 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.266490 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266499 7.251810 Converged root to diff. -0.000009 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -119.639052575005692 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0265 % Double Excitation Contribution : 3.9735 % ||T1||/||T2|| : 4.9160 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 | | 0.972395 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 55 28 | 1513 | -0.052895 | | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.078613 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.095989 | | 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.071989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.195986 Printed all double excitations greater than 0.039867 -------------------------- 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= 0.471816 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2501338390 6.8064879971 2 0.3290437096 8.9537348027 3 0.4687966030 12.7566044796 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -119.655417862278441 @@ 1 2 -119.576507991722337 @@ 1 3 -119.436755098319793 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1738 % Double Excitation Contribution (+/-): 0.1063 % / 0.7199 % ||T1||/||T2|| : 10.9564 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 | | 0.972941 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.046404 | | 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.032592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.199172 Printed all double excitations greater than 0.018179 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3956 % Double Excitation Contribution (+/-): 0.0672 % / 0.5372 % ||T1||/||T2|| : 12.8237 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 | | 0.977052 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.040013 | | 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.020049 | | 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.018790 | | 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.021199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199395 Printed all double excitations greater than 0.015549 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7383 % Double Excitation Contribution (+/-): 0.7441 % / 1.5176 % ||T1||/||T2|| : 6.5738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.965436 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 2 2 | 34 28 | (-) 589 | -0.031877 | | 1 1 1 1 | 2 1 3 2 | 56 28 | (+) 1568 | -0.053854 | | 1 1 1 1 | 2 1 3 2 | 56 28 | (-) 1568 | -0.060224 | | 1 1 1 1 | 6 1 3 2 | 60 28 | (-) 1798 | 0.031671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.197725 Printed all double excitations greater than 0.030078 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= 0.468797 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250132 6.806430 2 0.329042 8.953686 3 0.468786 12.756317 Converged root to diff. 0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -119.436765663479875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1738 % Double Excitation Contribution (+/-): 0.1063 % / 0.7199 % ||T1||/||T2|| : 10.9564 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 | | 0.972942 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.046404 | | 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.032592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.199172 Printed all double excitations greater than 0.018179 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3956 % Double Excitation Contribution (+/-): 0.0672 % / 0.5372 % ||T1||/||T2|| : 12.8237 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 | | 0.977053 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.040013 | | 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.020049 | | 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.018790 | | 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.021199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199395 Printed all double excitations greater than 0.015549 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7383 % Double Excitation Contribution (+/-): 0.7441 % / 1.5176 % ||T1||/||T2|| : 6.5738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.965436 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 2 2 | 34 28 | (-) 589 | -0.031877 | | 1 1 1 1 | 2 1 3 2 | 56 28 | (+) 1568 | -0.053854 | | 1 1 1 1 | 2 1 3 2 | 56 28 | (-) 1568 | -0.060224 | | 1 1 1 1 | 6 1 3 2 | 60 28 | (-) 1798 | 0.031671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.197725 Printed all double excitations greater than 0.030078 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= 0.329042 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250116 6.805997 2 0.329002 8.952613 Converged root to diff. 0.000039 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -119.576549208841499 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1796 % Double Excitation Contribution (+/-): 0.1055 % / 0.7150 % ||T1||/||T2|| : 10.9948 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 | | 0.972996 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.046216 | | 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.032498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.199178 Printed all double excitations greater than 0.018116 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3991 % Double Excitation Contribution (+/-): 0.0665 % / 0.5344 % ||T1||/||T2|| : 12.8614 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 | | 0.977046 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.039864 | | 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.020024 | | 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.018757 | | 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.021197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199398 Printed all double excitations greater than 0.015504 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.250116 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250107 6.805754 Converged root to diff. 0.000009 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -119.655444820143046 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1822 % Double Excitation Contribution (+/-): 0.1051 % / 0.7128 % ||T1||/||T2|| : 11.0125 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 | | 0.973018 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.046132 | | 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.032460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.199180 Printed all double excitations greater than 0.018087 ******************************************************************************* -------------------------- 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= 0.556739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2720229863 7.4021219931 2 0.5061556580 13.7731960798 3 0.5554618185 15.1148849558 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -119.633528715022521 @@ 2 2 -119.399396043285094 @@ 2 3 -119.350089882833075 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3128 % Double Excitation Contribution : 5.6872 % ||T1||/||T2|| : 4.0723 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 | | 0.967605 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.110199 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.136411 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.079513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.194230 Printed all double excitations greater than 0.047696 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5337 % Double Excitation Contribution : 7.4663 % ||T1||/||T2|| : 3.5204 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 | | 0.936535 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.128672 | | 2 1 1 1 | 9 23 1 1 | 9 23 | 1725 | 0.077240 | | 1 1 2 1 | 10 22 1 1 | 55 22 | 1693 | -0.064437 | | 1 1 2 1 | 16 22 1 1 | 61 22 | 1699 | -0.059223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.192389 Printed all double excitations greater than 0.054649 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8708 % Double Excitation Contribution : 5.1292 % ||T1||/||T2|| : 4.3007 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 | | 0.967244 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.116192 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.046123 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.059151 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.046123 | | 4 3 1 1 | 2 6 2 2 | 8 21 | 9626 | 0.059151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.194803 Printed all double excitations greater than 0.045295 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= 0.555462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272023 7.402117 2 0.506155 13.773182 3 0.555463 15.114906 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -119.350089123962192 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3128 % Double Excitation Contribution : 5.6872 % ||T1||/||T2|| : 4.0723 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 | | 0.967605 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.110199 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.136411 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.079513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.194230 Printed all double excitations greater than 0.047696 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5337 % Double Excitation Contribution : 7.4663 % ||T1||/||T2|| : 3.5204 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 | | 0.936535 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.128672 | | 2 1 1 1 | 9 23 1 1 | 9 23 | 1725 | 0.077240 | | 1 1 2 1 | 10 22 1 1 | 55 22 | 1693 | -0.064437 | | 1 1 2 1 | 16 22 1 1 | 61 22 | 1699 | -0.059223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.192389 Printed all double excitations greater than 0.054649 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8708 % Double Excitation Contribution : 5.1292 % ||T1||/||T2|| : 4.3007 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 | | 0.967244 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.116192 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.046124 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.059151 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.046124 | | 4 3 1 1 | 2 6 2 2 | 8 21 | 9626 | 0.059151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.194803 Printed all double excitations greater than 0.045295 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= 0.506155 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272021 7.402080 2 0.506232 13.775265 Converged root to diff. -0.000077 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -119.399320007497451 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3248 % Double Excitation Contribution : 5.6752 % ||T1||/||T2|| : 4.0768 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 | | 0.967668 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.110019 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.136276 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.079457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.194242 Printed all double excitations greater than 0.047645 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5797 % Double Excitation Contribution : 7.4203 % ||T1||/||T2|| : 3.5322 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 | | 0.936769 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.127814 | | 2 1 1 1 | 9 23 1 1 | 9 23 | 1725 | 0.077074 | | 1 1 2 1 | 10 22 1 1 | 55 22 | 1693 | -0.064077 | | 1 1 2 1 | 16 22 1 1 | 61 22 | 1699 | -0.059104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.192437 Printed all double excitations greater than 0.054480 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.272021 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272013 7.401855 Converged root to diff. 0.000008 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -119.633538526442180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3796 % Double Excitation Contribution : 5.6204 % ||T1||/||T2|| : 4.0979 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 | | 0.967957 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.109164 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.135667 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.079209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.194298 Printed all double excitations greater than 0.047415 ******************************************************************************* -------------------------- 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= 0.507597 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2375222206 6.4633084026 2 0.4630443586 12.6000779490 3 0.5030550040 13.6888229927 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -119.668029480703296 @@ 2 2 -119.442507342652746 @@ 2 3 -119.402496697278849 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2767 % Double Excitation Contribution (+/-): 0.0740 % / 0.6494 % ||T1||/||T2|| : 11.7153 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 | | 0.961945 | | 2 1 | 2 3 | 32 | | -0.233195 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027005 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.045189 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.023075 | | 2 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.017542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199275 Printed all double excitations greater than 0.017010 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1562 % Double Excitation Contribution (+/-): 0.0921 % / 0.7517 % ||T1||/||T2|| : 10.8406 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 | | 0.225548 | | 2 1 | 2 3 | 32 | | 0.947731 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.042731 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.036966 | | 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | -0.022747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.199154 Printed all double excitations greater than 0.018371 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2573 % Double Excitation Contribution (+/-): 0.6908 % / 2.0519 % ||T1||/||T2|| : 5.9548 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 | | 0.943647 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | 0.064991 | | 2 1 1 1 | 9 23 1 1 | 9 23 | (-) 1725 | -0.039142 | | 2 1 1 1 | 5 17 1 2 | 5 44 | (+) 3359 | 0.047717 | | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.042062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.197238 Printed all double excitations greater than 0.033122 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= 0.503055 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.237519 6.463227 2 0.463043 12.600033 3 0.503040 13.688410 Converged root to diff. 0.000015 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -119.402511880091453 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2767 % Double Excitation Contribution (+/-): 0.0740 % / 0.6494 % ||T1||/||T2|| : 11.7153 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 | | 0.961946 | | 2 1 | 2 3 | 32 | | -0.233190 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027005 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.045189 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.023075 | | 2 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.017542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199275 Printed all double excitations greater than 0.017010 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1562 % Double Excitation Contribution (+/-): 0.0921 % / 0.7517 % ||T1||/||T2|| : 10.8405 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 | | 0.225535 | | 2 1 | 2 3 | 32 | | 0.947726 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.042731 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.036966 | | 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | -0.022747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.199154 Printed all double excitations greater than 0.018371 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2573 % Double Excitation Contribution (+/-): 0.6908 % / 2.0519 % ||T1||/||T2|| : 5.9549 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 | | 0.943637 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | 0.064990 | | 2 1 1 1 | 9 23 1 1 | 9 23 | (-) 1725 | -0.039141 | | 2 1 1 1 | 5 17 1 2 | 5 44 | (+) 3359 | 0.047716 | | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.042062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.197238 Printed all double excitations greater than 0.033122 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= 0.463043 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.237511 6.462996 2 0.463049 12.600192 Converged root to diff. -0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -119.442503154851025 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2780 % Double Excitation Contribution (+/-): 0.0737 % / 0.6483 % ||T1||/||T2|| : 11.7262 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 | | 0.961958 | | 2 1 | 2 3 | 32 | | -0.233178 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026977 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.045157 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.023062 | | 2 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.017535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199277 Printed all double excitations greater than 0.016994 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1578 % Double Excitation Contribution (+/-): 0.0918 % / 0.7504 % ||T1||/||T2|| : 10.8509 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 | | 0.225500 | | 2 1 | 2 3 | 32 | | 0.947737 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.042700 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.036954 | | 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | -0.022739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.199156 Printed all double excitations greater than 0.018354 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.237511 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.237460 6.461611 Converged root to diff. 0.000051 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -119.668091874687718 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2850 % Double Excitation Contribution (+/-): 0.0727 % / 0.6423 % ||T1||/||T2|| : 11.7838 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 | | 0.962032 | | 2 1 | 2 3 | 32 | | -0.233080 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026814 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.044954 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.022991 | | 2 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.017500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199284 Printed all double excitations greater than 0.016912 ******************************************************************************* -------------------------- 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= 0.556739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2720229863 7.4021219931 2 0.5061556580 13.7731960798 3 0.5554618185 15.1148849558 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -119.633528715022521 @@ 3 2 -119.399396043285094 @@ 3 3 -119.350089882833075 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3128 % Double Excitation Contribution : 5.6872 % ||T1||/||T2|| : 4.0723 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 | | 0.967605 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.110199 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.136411 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.079513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.194230 Printed all double excitations greater than 0.047696 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5337 % Double Excitation Contribution : 7.4663 % ||T1||/||T2|| : 3.5204 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 | | 0.936535 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.128672 | | 3 1 1 1 | 9 23 1 1 | 9 23 | 1725 | 0.077240 | | 1 1 3 1 | 4 22 1 1 | 55 22 | 1693 | -0.064437 | | 1 1 3 1 | 10 22 1 1 | 61 22 | 1699 | -0.059223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.192389 Printed all double excitations greater than 0.054649 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8708 % Double Excitation Contribution : 5.1292 % ||T1||/||T2|| : 4.3007 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 | | 0.967244 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.116192 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.046123 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | 0.059151 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.046123 | | 4 2 1 1 | 2 6 2 2 | 8 21 | 9626 | 0.059151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.194803 Printed all double excitations greater than 0.045295 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= 0.555462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272023 7.402117 2 0.506155 13.773182 3 0.555463 15.114906 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -119.350089123962178 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3128 % Double Excitation Contribution : 5.6872 % ||T1||/||T2|| : 4.0723 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 | | 0.967605 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.110199 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.136411 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.079513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.194230 Printed all double excitations greater than 0.047696 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5337 % Double Excitation Contribution : 7.4663 % ||T1||/||T2|| : 3.5204 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 | | 0.936535 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.128672 | | 3 1 1 1 | 9 23 1 1 | 9 23 | 1725 | 0.077240 | | 1 1 3 1 | 4 22 1 1 | 55 22 | 1693 | -0.064437 | | 1 1 3 1 | 10 22 1 1 | 61 22 | 1699 | -0.059223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.192389 Printed all double excitations greater than 0.054649 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8708 % Double Excitation Contribution : 5.1292 % ||T1||/||T2|| : 4.3007 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 | | 0.967244 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.116192 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.046124 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | 0.059151 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.046124 | | 4 2 1 1 | 2 6 2 2 | 8 21 | 9626 | 0.059151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.194803 Printed all double excitations greater than 0.045295 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= 0.506155 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272021 7.402080 2 0.506232 13.775265 Converged root to diff. -0.000077 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -119.399320007497437 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3248 % Double Excitation Contribution : 5.6752 % ||T1||/||T2|| : 4.0768 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 | | 0.967668 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.110019 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.136276 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.079457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.194242 Printed all double excitations greater than 0.047645 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5797 % Double Excitation Contribution : 7.4203 % ||T1||/||T2|| : 3.5322 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 | | 0.936769 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.127814 | | 3 1 1 1 | 9 23 1 1 | 9 23 | 1725 | 0.077074 | | 1 1 3 1 | 4 22 1 1 | 55 22 | 1693 | -0.064077 | | 1 1 3 1 | 10 22 1 1 | 61 22 | 1699 | -0.059104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.192437 Printed all double excitations greater than 0.054480 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.272021 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272013 7.401855 Converged root to diff. 0.000008 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -119.633538526442166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3796 % Double Excitation Contribution : 5.6204 % ||T1||/||T2|| : 4.0979 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 | | 0.967957 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.109164 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.135667 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.079209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.194298 Printed all double excitations greater than 0.047415 ******************************************************************************* -------------------------- 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= 0.507597 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2375222206 6.4633084026 2 0.4630443586 12.6000779490 3 0.5030550040 13.6888229927 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -119.668029480703296 @@ 3 2 -119.442507342652732 @@ 3 3 -119.402496697278849 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2767 % Double Excitation Contribution (+/-): 0.0740 % / 0.6494 % ||T1||/||T2|| : 11.7153 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 | | 0.961945 | | 3 1 | 2 3 | 32 | | -0.233195 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027005 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.045189 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.023075 | | 3 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.017542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199275 Printed all double excitations greater than 0.017010 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1562 % Double Excitation Contribution (+/-): 0.0921 % / 0.7517 % ||T1||/||T2|| : 10.8406 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 | | 0.225548 | | 3 1 | 2 3 | 32 | | 0.947731 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.042731 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.036966 | | 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | -0.022747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.199154 Printed all double excitations greater than 0.018371 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2573 % Double Excitation Contribution (+/-): 0.6908 % / 2.0519 % ||T1||/||T2|| : 5.9548 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 | | 0.943647 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | 0.064991 | | 3 1 1 1 | 9 23 1 1 | 9 23 | (-) 1725 | -0.039142 | | 3 1 1 1 | 5 17 1 2 | 5 44 | (+) 3359 | 0.047717 | | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.042062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.197238 Printed all double excitations greater than 0.033122 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= 0.503055 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.237519 6.463227 2 0.463043 12.600033 3 0.503040 13.688410 Converged root to diff. 0.000015 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -119.402511880091438 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2767 % Double Excitation Contribution (+/-): 0.0740 % / 0.6494 % ||T1||/||T2|| : 11.7153 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 | | 0.961946 | | 3 1 | 2 3 | 32 | | -0.233190 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027005 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.045189 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.023075 | | 3 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.017542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199275 Printed all double excitations greater than 0.017010 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1562 % Double Excitation Contribution (+/-): 0.0921 % / 0.7517 % ||T1||/||T2|| : 10.8405 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 | | 0.225535 | | 3 1 | 2 3 | 32 | | 0.947726 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.042731 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.036966 | | 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | -0.022747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.199154 Printed all double excitations greater than 0.018371 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2573 % Double Excitation Contribution (+/-): 0.6908 % / 2.0519 % ||T1||/||T2|| : 5.9549 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 | | 0.943637 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | 0.064990 | | 3 1 1 1 | 9 23 1 1 | 9 23 | (-) 1725 | -0.039141 | | 3 1 1 1 | 5 17 1 2 | 5 44 | (+) 3359 | 0.047716 | | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.042062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.197238 Printed all double excitations greater than 0.033122 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= 0.463043 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.237511 6.462996 2 0.463049 12.600192 Converged root to diff. -0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -119.442503154851025 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2780 % Double Excitation Contribution (+/-): 0.0737 % / 0.6483 % ||T1||/||T2|| : 11.7262 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 | | 0.961958 | | 3 1 | 2 3 | 32 | | -0.233178 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026977 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.045157 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.023062 | | 3 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.017535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199277 Printed all double excitations greater than 0.016994 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1578 % Double Excitation Contribution (+/-): 0.0918 % / 0.7504 % ||T1||/||T2|| : 10.8509 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 | | 0.225500 | | 3 1 | 2 3 | 32 | | 0.947737 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.042700 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.036954 | | 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | -0.022739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.199156 Printed all double excitations greater than 0.018354 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.237511 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.237460 6.461611 Converged root to diff. 0.000051 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -119.668091874687718 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2850 % Double Excitation Contribution (+/-): 0.0727 % / 0.6423 % ||T1||/||T2|| : 11.7838 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 | | 0.962032 | | 3 1 | 2 3 | 32 | | -0.233080 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026814 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.044954 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.022991 | | 3 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.017500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199284 Printed all double excitations greater than 0.016912 ******************************************************************************* -------------------------- 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= 0.819784 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5621621069 15.2972090800 2 0.6693491414 18.2139166563 3 0.8085620819 22.0020934674 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -119.343389594353269 @@ 4 2 -119.236202559919434 @@ 4 3 -119.096989619412213 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.0564 % Double Excitation Contribution : 25.9436 % ||T1||/||T2|| : 1.6895 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 | | 0.859731 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.370900 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.189123 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.189123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.172112 Printed all double excitations greater than 0.101870 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.7620 % Double Excitation Contribution : 81.2380 % ||T1||/||T2|| : 0.4806 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 | | -0.426854 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.782750 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.205428 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.205428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9377 Printed all single excitations greater than 0.086630 Printed all double excitations greater than 0.180264 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.1436 % Double Excitation Contribution : 20.8564 % ||T1||/||T2|| : 1.9480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.885010 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 31 16 | 1201 | 0.197579 | | 3 2 1 1 | 2 1 3 2 | 32 16 | 1202 | -0.092080 | | 3 2 1 1 | 1 1 2 3 | 16 31 | 2356 | 0.197579 | | 3 2 1 1 | 1 2 2 3 | 16 32 | 2434 | -0.092080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9372 Printed all single excitations greater than 0.177925 Printed all double excitations greater than 0.091338 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= 0.808562 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.562204 15.298345 2 0.669546 18.219286 3 0.808644 22.004319 Converged root to diff. -0.000082 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -119.096907849303619 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.1176 % Double Excitation Contribution : 25.8824 % ||T1||/||T2|| : 1.6922 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 | | 0.860087 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.370231 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.188994 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.188994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.172183 Printed all double excitations greater than 0.101750 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.7094 % Double Excitation Contribution : 81.2906 % ||T1||/||T2|| : 0.4797 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 | | -0.426235 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.783008 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.205822 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.205822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9378 Printed all single excitations greater than 0.086509 Printed all double excitations greater than 0.180323 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.2876 % Double Excitation Contribution : 20.7124 % ||T1||/||T2|| : 1.9565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.885824 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 31 16 | 1201 | 0.196381 | | 3 2 1 1 | 2 1 3 2 | 32 16 | 1202 | -0.091870 | | 3 2 1 1 | 1 1 2 3 | 16 31 | 2356 | 0.196381 | | 3 2 1 1 | 1 2 2 3 | 16 32 | 2434 | -0.091870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9374 Printed all single excitations greater than 0.178087 Printed all double excitations greater than 0.091022 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= 0.669546 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.562687 15.311486 2 0.671817 18.281083 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= 0.671817 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.562680 15.311292 2 0.671783 18.280138 Converged root to diff. 0.000035 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -119.233768967064719 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.8248 % Double Excitation Contribution : 25.1752 % ||T1||/||T2|| : 1.7240 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 | | 0.864191 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.362733 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.187460 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.187460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.173003 Printed all double excitations greater than 0.100350 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.1439 % Double Excitation Contribution : 81.8561 % ||T1||/||T2|| : 0.4708 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 | | -0.419480 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.785514 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.210675 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.210675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9390 Printed all single excitations greater than 0.085191 Printed all double excitations greater than 0.180949 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.562680 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.563012 15.320333 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.563012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.563011 15.320307 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -119.342540758273529 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.3092 % Double Excitation Contribution : 24.6908 % ||T1||/||T2|| : 1.7465 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 | | 0.866990 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.357578 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.186311 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.186311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.173562 Printed all double excitations greater than 0.099380 ******************************************************************************* -------------------------- 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= 0.817936 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5601640172 15.2428382914 2 0.6261980355 17.0397153367 3 0.7973838228 21.6979175650 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -119.345387684128823 @@ 4 2 -119.279353665739862 @@ 4 3 -119.108167878483854 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1548 % Double Excitation Contribution (+/-): 0.0777 % / 0.7675 % ||T1||/||T2|| : 10.8313 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 | | 0.993857 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.020393 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.020393 | | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.034193 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.040214 | | 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | -0.027887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.199153 Printed all double excitations greater than 0.018387 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9007 % Double Excitation Contribution (+/-): 0.2804 % / 98.8189 % ||T1||/||T2|| : 0.0953 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 | | -0.064861 | | 3 2 | 1 1 | 19 | | 0.064861 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.858014 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.291529 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.291529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.018981 Printed all double excitations greater than 0.199097 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.4185 % Double Excitation Contribution (+/-): 0.5737 % / 14.0078 % ||T1||/||T2|| : 2.4203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.920545 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 31 16 | (-) 1201 | -0.195108 | | 3 2 1 1 | 1 2 3 2 | 31 17 | (-) 1279 | 0.087064 | | 3 2 1 1 | 1 1 2 3 | 16 31 | (-) 2356 | 0.195108 | | 3 2 1 1 | 2 1 2 3 | 17 31 | (-) 2357 | -0.087064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.184844 Printed all double excitations greater than 0.076371 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= 0.797384 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.560154 15.242575 2 0.626616 17.051079 3 0.797776 21.708577 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= 0.797776 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.560155 15.242580 2 0.626608 17.050868 3 0.797774 21.708542 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -119.107777442466087 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1548 % Double Excitation Contribution (+/-): 0.0777 % / 0.7675 % ||T1||/||T2|| : 10.8314 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 | | 0.993857 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.020393 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.020393 | | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.034194 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.040213 | | 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | -0.027887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.199153 Printed all double excitations greater than 0.018387 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9043 % Double Excitation Contribution (+/-): 0.2804 % / 98.8152 % ||T1||/||T2|| : 0.0955 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 | | -0.064987 | | 3 2 | 1 1 | 19 | | 0.064987 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.857849 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.291999 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.291999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.019019 Printed all double excitations greater than 0.199094 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7574 % Double Excitation Contribution (+/-): 0.5714 % / 13.6713 % ||T1||/||T2|| : 2.4538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.922360 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 31 16 | (-) 1201 | -0.191852 | | 3 2 1 1 | 1 2 3 2 | 31 17 | (-) 1279 | 0.086066 | | 3 2 1 1 | 1 1 2 3 | 16 31 | (-) 2356 | 0.191852 | | 3 2 1 1 | 2 1 2 3 | 17 31 | (-) 2357 | -0.086066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.185211 Printed all double excitations greater than 0.075479 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= 0.626608 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.560150 15.242456 2 0.629767 17.136845 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= 0.629767 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.560151 15.242492 2 0.629714 17.135398 Converged root to diff. 0.000053 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -119.275837410433795 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1621 % Double Excitation Contribution (+/-): 0.0769 % / 0.7610 % ||T1||/||T2|| : 10.8786 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 | | 0.993893 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.020263 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.020263 | | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.033998 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.040073 | | 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | -0.027819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.199160 Printed all double excitations greater than 0.018308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9292 % Double Excitation Contribution (+/-): 0.2767 % / 98.7941 % ||T1||/||T2|| : 0.0968 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 | | -0.065851 | | 3 2 | 1 1 | 19 | | 0.065851 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.856623 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.295532 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.295532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.019279 Printed all double excitations greater than 0.199069 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.560151 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.560151 15.242495 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -119.345400290126634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1652 % Double Excitation Contribution (+/-): 0.0766 % / 0.7582 % ||T1||/||T2|| : 10.8991 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 | | 0.993908 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.020164 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.020164 | | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.033917 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.040019 | | 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | -0.027793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.199163 Printed all double excitations greater than 0.018273 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -119.5890449272 Total MP2 energy: -119.8878333234 Total CC2 energy: -119.8893302583 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2668092 | 7.26025 | 58557.854 | 97.80 | | ^1A1 | 2 | 0.3817507 | 10.38796 | 83784.583 | 98.06 | | ^1A1 | 3 | 0.4847615 | 13.19103 | 106392.851 | 95.12 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2486005 | 6.76476 | 54561.503 | 99.52 | | ^3A1 | 2 | 0.3268210 | 8.89325 | 71728.919 | 99.68 | | ^3A1 | 3 | 0.4655979 | 12.66956 | 102186.924 | 98.46 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2749481 | 7.48172 | 60344.129 | 97.02 | | ^1B1 | 2 | 0.5030342 | 13.68826 | 110403.253 | 95.02 | | ^1B1 | 3 | 0.5593194 | 15.21986 | 122756.426 | 98.04 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2361383 | 6.42565 | 51826.370 | 99.63 | | ^3B1 | 2 | 0.4627787 | 12.59285 | 101568.193 | 99.61 | | ^3B1 | 3 | 0.5012001 | 13.63835 | 110000.703 | 98.29 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2749481 | 7.48172 | 60344.129 | 97.02 | | ^1B2 | 2 | 0.5030342 | 13.68826 | 110403.253 | 95.02 | | ^1B2 | 3 | 0.5593194 | 15.21986 | 122756.426 | 98.04 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2361383 | 6.42565 | 51826.370 | 99.63 | | ^3B2 | 2 | 0.4627787 | 12.59285 | 101568.193 | 99.61 | | ^3B2 | 3 | 0.5012001 | 13.63835 | 110000.703 | 98.29 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5871264 | 15.97652 | 128859.360 | 96.36 | | ^1A2 | 2 | 0.8205668 | 22.32876 | 180093.589 | 95.26 | | ^1A2 | 3 | 0.9781257 | 26.61616 | 214673.783 | 1.91 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5610351 | 15.26654 | 123132.962 | 99.66 | | ^3A2 | 2 | 0.8211264 | 22.34399 | 180216.412 | 98.37 | | ^3A2 | 3 | 0.9748019 | 26.52571 | 213944.287 | 3.34 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -119.6225210403 2 ^1A1 -119.5075796060 3 ^1A1 -119.4045687550 1 ^3A1 -119.6407297576 2 ^3A1 -119.5625092530 3 ^3A1 -119.4237323685 1 ^1B1 -119.6143821740 2 ^1B1 -119.3862960177 3 ^1B1 -119.3300108198 1 ^3B1 -119.6531919398 2 ^3B1 -119.4265515137 3 ^3B1 -119.3881301748 1 ^1B2 -119.6143821740 2 ^1B2 -119.3862960177 3 ^1B2 -119.3300108198 1 ^3B2 -119.6531919398 2 ^3B2 -119.4265515137 3 ^3B2 -119.3881301748 1 ^1A2 -119.3022038103 2 ^1A2 -119.0687634820 3 ^1A2 -118.9112045259 1 ^3A2 -119.3282951962 2 ^3A2 -119.0682038581 3 ^3A2 -118.9145283509 Total SCF energy: -119.5890449272 Total RSTAR energy: -119.8893302583 Total CCSD energy: -119.8990005840 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2665910 | 7.25431 | 58509.963 | 96.62 | | ^1A1 | 2 | 0.3778780 | 10.28258 | 82934.634 | 96.36 | | ^1A1 | 3 | 0.4939864 | 13.44205 | 108417.476 | 94.82 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2495144 | 6.78963 | 54762.091 | 99.30 | | ^3A1 | 2 | 0.3279002 | 8.92262 | 71965.784 | 99.47 | | ^3A1 | 3 | 0.4718158 | 12.83876 | 103551.598 | 98.44 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2721707 | 7.40614 | 59734.559 | 95.03 | | ^1B1 | 2 | 0.5110373 | 13.90603 | 112159.725 | 94.71 | | ^1B1 | 3 | 0.5567386 | 15.14963 | 122190.002 | 96.16 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2365735 | 6.43749 | 51921.888 | 99.37 | | ^3B1 | 2 | 0.4628108 | 12.59372 | 101575.219 | 99.30 | | ^3B1 | 3 | 0.5075973 | 13.81243 | 111404.731 | 98.11 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2721707 | 7.40614 | 59734.559 | 95.03 | | ^1B2 | 2 | 0.5110373 | 13.90603 | 112159.725 | 94.71 | | ^1B2 | 3 | 0.5567386 | 15.14963 | 122190.002 | 96.16 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2365735 | 6.43749 | 51921.888 | 99.37 | | ^3B2 | 2 | 0.4628108 | 12.59372 | 101575.219 | 99.30 | | ^3B2 | 3 | 0.5075973 | 13.81243 | 111404.731 | 98.11 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5700786 | 15.51263 | 125117.794 | 84.76 | | ^1A2 | 2 | 0.7161422 | 19.48722 | 157175.044 | 10.35 | | ^1A2 | 3 | 0.8197842 | 22.30746 | 179921.840 | 92.20 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5596826 | 15.22974 | 122836.139 | 99.29 | | ^3A2 | 2 | 0.6794525 | 18.48884 | 149122.592 | 1.35 | | ^3A2 | 3 | 0.8179362 | 22.25718 | 179516.240 | 97.23 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -119.6324095742 2 ^1A1 -119.5211225849 3 ^1A1 -119.4050142101 1 ^3A1 -119.6494861363 2 ^3A1 -119.5711003423 3 ^3A1 -119.4271847831 1 ^1B1 -119.6268299039 2 ^1B1 -119.3879632723 3 ^1B1 -119.3422619658 1 ^3B1 -119.6624270532 2 ^3B1 -119.4361898271 3 ^3B1 -119.3914032761 1 ^1B2 -119.6268299039 2 ^1B2 -119.3879632723 3 ^1B2 -119.3422619658 1 ^3B2 -119.6624270532 2 ^3B2 -119.4361898271 3 ^3B2 -119.3914032761 1 ^1A2 -119.3289219646 2 ^1A2 -119.1828583824 3 ^1A2 -119.0792163550 1 ^3A2 -119.3393179468 2 ^3A2 -119.2195480531 3 ^3A2 -119.0810644024 Total SCF energy: -119.5890449272 Total RSTAR energy: -119.8990005840 Total CC3 energy: -119.9055517013 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2664991 | 7.25181 | 58489.797 | 96.03 | | ^1A1 | 2 | 0.3768780 | 10.25537 | 82715.151 | 96.00 | | ^1A1 | 3 | 0.4890335 | 13.30728 | 107330.451 | 92.68 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2501069 | 6.80575 | 54892.115 | 99.18 | | ^3A1 | 2 | 0.3290025 | 8.95261 | 72207.700 | 99.40 | | ^3A1 | 3 | 0.4687860 | 12.75632 | 102886.642 | 97.74 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2720132 | 7.40186 | 59699.991 | 94.38 | | ^1B1 | 2 | 0.5062317 | 13.77527 | 111105.013 | 92.58 | | ^1B1 | 3 | 0.5554626 | 15.11491 | 121909.943 | 94.87 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2374598 | 6.46161 | 52116.407 | 99.28 | | ^3B1 | 2 | 0.4630485 | 12.60019 | 101627.408 | 99.16 | | ^3B1 | 3 | 0.5030398 | 13.68841 | 110404.478 | 97.26 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2720132 | 7.40186 | 59699.991 | 94.38 | | ^1B2 | 2 | 0.5062317 | 13.77527 | 111105.013 | 92.58 | | ^1B2 | 3 | 0.5554626 | 15.11491 | 121909.943 | 94.87 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2374598 | 6.46161 | 52116.407 | 99.28 | | ^3B2 | 2 | 0.4630485 | 12.60019 | 101627.408 | 99.16 | | ^3B2 | 3 | 0.5030398 | 13.68841 | 110404.478 | 97.26 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5630109 | 15.32031 | 123566.618 | 75.31 | | ^1A2 | 2 | 0.6717827 | 18.28014 | 147439.267 | 18.14 | | ^1A2 | 3 | 0.8086439 | 22.00432 | 177476.810 | 79.29 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5601514 | 15.24250 | 122939.023 | 99.17 | | ^3A2 | 2 | 0.6297143 | 17.13540 | 138206.311 | 0.93 | | ^3A2 | 3 | 0.7977743 | 21.70854 | 175091.210 | 85.76 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -119.6390525750 2 ^1A1 -119.5286737381 3 ^1A1 -119.4165181775 1 ^3A1 -119.6554448201 2 ^3A1 -119.5765492088 3 ^3A1 -119.4367656635 1 ^1B1 -119.6335385264 2 ^1B1 -119.3993200075 3 ^1B1 -119.3500891240 1 ^3B1 -119.6680918747 2 ^3B1 -119.4425031549 3 ^3B1 -119.4025118801 1 ^1B2 -119.6335385264 2 ^1B2 -119.3993200075 3 ^1B2 -119.3500891240 1 ^3B2 -119.6680918747 2 ^3B2 -119.4425031549 3 ^3B2 -119.4025118801 1 ^1A2 -119.3425407583 2 ^1A2 -119.2337689671 3 ^1A2 -119.0969078493 1 ^3A2 -119.3454002901 2 ^3A2 -119.2758374104 3 ^3A2 -119.1077774425 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 8903.245 931.174 Date and time (Linux) : Wed Oct 9 16:13:50 2019 Host name : nazare062.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 hours 28 minutes 24 seconds Total wall time used in DALTON: 15 minutes 31 seconds Date and time (Linux) : Wed Oct 9 16:13:50 2019 Host name : nazare062.cluster