************************************************************************ *************** 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 15:38:49 2019 Host name : nazare077.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 2.800 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 5.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 5 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 1.02727119 Isotope 1 5 : 0.00000000 0.00000000 -1.77272881 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- B 11.009305 F 18.998403 Total mass: 30.007708 amu Natural abundance: 80.100 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 -0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- B 1 5.0000 27 15 [9s4p1d|3s2p1d] F 1 9.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 54 30 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.7727288069 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.0272711931 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 B z 3 2 F z 6 Symmetry B1 ( 2) 3 B x 1 4 F x 4 Symmetry B2 ( 3) 5 B y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- B F ------ ------ B : 0.000000 F : 1.481696 0.000000 Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.481696 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 15.302504 0.000000 1.000000 0.000000 IC 15.302504 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 33025.90 MHz ( 1.101626 cm-1) @ Nuclear repulsion energy : 16.071428571429 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 6 6 2 Symmetry A1 ( 1) 1 B s 1 2 B s 2 3 B s 3 4 B pz 6 5 B pz 9 6 B dxx 10 7 B dyy 13 8 B dzz 15 9 F s 16 10 F s 17 11 F s 18 12 F pz 21 13 F pz 24 14 F dxx 25 15 F dyy 28 16 F dzz 30 Symmetry B1 ( 2) 17 B px 4 18 B px 7 19 B dxz 12 20 F px 19 21 F px 22 22 F dxz 27 Symmetry B2 ( 3) 23 B py 5 24 B py 8 25 B dyz 14 26 F py 20 27 F py 23 28 F dyz 29 Symmetry A2 ( 4) 29 B dxy 11 30 F dxy 26 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 -0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 -0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 -0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.38179670 0.97043036 3.23700726 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 28697 ( 26.5% ) HERMIT - Megabytes written: 0.330 Total CPU time used in HERMIT: 0.09 seconds Total wall time used in HERMIT: 0.05 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.383811 -7.698520 -1.682706 -0.799835 -0.414014 -0.206214 Huckel EWMO eigenvalues for symmetry : 2 -0.754423 -0.285477 Huckel EWMO eigenvalues for symmetry : 3 -0.754423 -0.285477 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:38:49 2019 Host name : nazare077.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -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 ) @ 1 -123.975530810 1.24D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.995021 @ MULPOP B 0.47; F -0.47; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.068227844 4.30D-01 -9.27D-02 5 1 1 0 Virial theorem: -V/T = 2.007993 @ MULPOP B 0.28; F -0.28; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -124.078906617 1.66D-01 -1.07D-02 5 1 1 0 Virial theorem: -V/T = 2.001417 @ MULPOP B 0.34; F -0.34; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -124.081084087 4.71D-02 -2.18D-03 5 1 1 0 Virial theorem: -V/T = 2.003358 @ MULPOP B 0.33; F -0.33; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -124.081458882 1.58D-02 -3.75D-04 5 1 1 0 Virial theorem: -V/T = 2.003121 @ MULPOP B 0.33; F -0.33; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -124.081511974 2.50D-03 -5.31D-05 5 1 1 0 Virial theorem: -V/T = 2.003114 @ MULPOP B 0.33; F -0.33; ----------------------------------------------------------------------------- @ 7 -124.081512990 2.59D-04 -1.02D-06 5 1 1 0 Virial theorem: -V/T = 2.003127 @ MULPOP B 0.33; F -0.33; ----------------------------------------------------------------------------- @ 8 -124.081513002 3.60D-05 -1.20D-08 5 1 1 0 Virial theorem: -V/T = 2.003125 @ MULPOP B 0.33; F -0.33; ----------------------------------------------------------------------------- @ 9 -124.081513002 4.83D-06 -1.16D-10 5 1 1 0 Virial theorem: -V/T = 2.003125 @ MULPOP B 0.33; F -0.33; ----------------------------------------------------------------------------- @ 10 -124.081513002 3.90D-07 -1.19D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -124.081513002139 3.90D-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 -26.32583427 -7.76392455 -1.59589570 -0.75794786 -0.43074617 0.22114818 0.42934274 0.56259543 0.87156326 1.09022550 1.62088206 1.67903974 2.29271799 3.97191901 4.28478819 8.10506619 2 B1 -0.66278766 0.07022958 0.45901321 0.95692374 1.56763944 4.07691923 3 B2 -0.66278766 0.07022958 0.45901321 0.95692374 1.56763944 4.07691923 4 A2 0.87156326 3.97191901 E(LUMO) : 0.07022958 au (symmetry 3) - E(HOMO) : -0.43074617 au (symmetry 1) ------------------------------------------ gap : 0.50097575 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.033 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.081513002139 @ Nuclear repulsion: 16.071428571429 @ Electronic energy: -140.152941573568 @ Final gradient norm: 0.000000390079 Date and time (Linux) : Wed Oct 9 15:38:49 2019 Host name : nazare077.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 0.0001 1.0002 -0.0107 -0.0065 -0.0031 -0.0572 0.6008 2 B :s 0.0004 0.0028 0.1275 -0.5359 -0.8245 0.0269 2.6298 3 B :s 0.0002 0.0015 -0.0501 0.2257 -0.0980 0.5824 -3.5316 4 B :pz 0.0007 0.0060 0.1103 -0.2636 0.4774 0.3298 -0.5446 5 B :pz 0.0001 -0.0032 -0.0452 0.1503 -0.0980 0.9295 0.5653 6 B :dxx -0.0001 -0.0012 -0.0073 0.0067 -0.0066 0.0005 0.1769 7 B :dyy -0.0001 -0.0012 -0.0073 0.0067 -0.0066 0.0005 0.1769 8 B :dzz 0.0002 0.0003 0.0141 -0.0273 0.0276 -0.0100 0.1956 9 F :s 1.0005 0.0003 -0.0051 0.0033 -0.0005 0.0311 0.0024 10 F :s 0.0034 0.0015 0.9438 0.2125 0.0654 -0.2029 0.0536 11 F :s -0.0020 -0.0037 -0.0091 0.0678 0.0230 -0.6509 0.0692 12 F :pz -0.0010 -0.0011 -0.0691 0.8089 -0.3113 0.2284 0.0722 13 F :pz 0.0012 0.0026 0.0092 -0.0184 -0.0136 0.1373 0.0280 14 F :dxx -0.0005 0.0002 -0.0017 0.0023 -0.0014 0.0148 -0.0012 15 F :dyy -0.0005 0.0002 -0.0017 0.0023 -0.0014 0.0148 -0.0012 16 F :dzz -0.0006 0.0001 0.0043 -0.0123 0.0023 0.0121 -0.0006 Orbital 8 9 10 11 12 13 14 1 B :s -0.2497 0.0000 -0.1768 0.1402 0.1787 0.1186 0.0000 2 B :s -1.2893 -0.0000 -1.0470 -0.7262 2.1633 0.4225 0.0000 3 B :s 1.3602 -0.0000 0.2140 -0.9146 -0.0905 0.2620 -0.0000 4 B :pz -1.5842 -0.0000 -1.1147 0.6528 -0.2410 1.1285 -0.0000 5 B :pz 1.5980 0.0000 0.3282 -0.5165 -0.1231 0.0528 0.0000 6 B :dxx -0.1065 -0.4996 0.3850 0.5732 -0.4681 -0.0605 -0.0286 7 B :dyy -0.1065 0.4996 0.3850 0.5732 -0.4681 -0.0605 0.0286 8 B :dzz 0.1345 0.0000 -0.6864 0.4379 -0.9598 0.4482 -0.0000 9 F :s 0.0434 -0.0000 0.0250 -0.0882 -0.0543 0.7278 0.0000 10 F :s 0.2151 -0.0000 0.4078 -0.4159 -0.1482 2.8856 0.0000 11 F :s -0.4661 0.0000 0.6239 0.4416 0.7813 -4.7932 -0.0000 12 F :pz -0.5114 0.0000 0.1188 -1.0053 -0.8399 -0.2730 0.0000 13 F :pz 0.0524 -0.0000 -1.0833 1.5872 0.6027 1.1484 -0.0000 14 F :dxx 0.0200 -0.0082 0.0132 -0.0278 -0.0224 0.1126 0.5003 15 F :dyy 0.0200 0.0082 0.0132 -0.0278 -0.0224 0.1126 -0.5003 16 F :dzz -0.0077 0.0000 -0.0032 -0.0145 0.0123 0.2222 -0.0000 Orbital 15 1 B :s -0.1534 2 B :s -0.6836 3 B :s 0.4327 4 B :pz -0.8416 5 B :pz 0.3234 6 B :dxx 0.0426 7 B :dyy 0.0426 8 B :dzz -0.2812 9 F :s -0.2059 10 F :s -0.8324 11 F :s 1.3981 12 F :pz 0.1314 13 F :pz -0.6512 14 F :dxx -0.2959 15 F :dyy -0.2959 16 F :dzz 0.5953 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :px -0.1530 -0.6876 1.6729 -0.0479 -0.1134 0.1279 2 B :px 0.0144 -0.3801 -1.7918 0.1333 -0.2176 -0.0236 3 B :dxz -0.0418 0.0011 0.0262 1.0413 -0.4092 0.2360 4 F :px -0.9295 0.2657 -0.0386 -0.3778 -1.3166 0.0869 5 F :px -0.0266 0.0942 0.0609 0.0032 1.8620 -0.2070 6 F :dxz 0.0129 0.0057 -0.0122 -0.0288 0.0392 1.0143 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :py -0.1530 -0.6876 1.6729 -0.0479 -0.1134 0.1279 2 B :py 0.0144 -0.3801 -1.7918 0.1333 -0.2176 -0.0236 3 B :dyz -0.0418 0.0011 0.0262 1.0413 -0.4092 0.2360 4 F :py -0.9295 0.2657 -0.0386 -0.3778 -1.3166 0.0869 5 F :py -0.0266 0.0942 0.0609 0.0032 1.8620 -0.2070 6 F :dyz 0.0129 0.0057 -0.0122 -0.0288 0.0392 1.0143 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 B :dxy -0.9992 -0.0572 2 F :dxy -0.0165 1.0007 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 15:38:49 2019 Host name : nazare077.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3258 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.7639 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 : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster MP2 energy : -124.3402978151941625 Iter. 1: Coupled cluster CC2 energy : -124.3397614992991151 Iter. 2: Coupled cluster CC2 energy : -124.3452473402629437 Iter. 3: Coupled cluster CC2 energy : -124.3481476740149532 Iter. 4: Coupled cluster CC2 energy : -124.3483751277963592 Iter. 5: Coupled cluster CC2 energy : -124.3483636906101424 Iter. 6: Coupled cluster CC2 energy : -124.3483709248790774 Iter. 7: Coupled cluster CC2 energy : -124.3483759817270027 Iter. 8: Coupled cluster CC2 energy : -124.3483742929141300 Iter. 9: Coupled cluster CC2 energy : -124.3483741627667172 Iter. 10: Coupled cluster CC2 energy : -124.3483743371221522 Iter. 11: Coupled cluster CC2 energy : -124.3483743287237928 CC2 energy converged to within 0.10D-07 is -124.348374328724 Final 2-norm of the CC vector function: 9.50257713D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0815130021 Total MP2 energy: -124.3402978152 Total CC2 energy: -124.3483743287 +--------------------------------------------+ ! 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: 1937 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3272284480 8.9043390241 2 0.3405141308 9.2658608420 3 0.4099952557 11.1565384272 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.021145880680379 @@ 1 2 -124.007860197929688 @@ 1 3 -123.938379073018879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5583 % Double Excitation Contribution : 6.4417 % ||T1||/||T2|| : 3.8110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | -0.672680 | | 3 3 | 1 1 | 39 | | 0.672680 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 2 | 34 14 | 575 | 0.056525 | | 3 1 3 1 | 1 3 1 2 | 39 14 | 755 | -0.056525 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.100267 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.100267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.193451 Printed all double excitations greater than 0.050761 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9407 % Double Excitation Contribution : 8.0593 % ||T1||/||T2|| : 3.3776 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 | 23 | | -0.381958 | | 2 2 | 1 1 | 34 | | 0.602989 | | 3 3 | 1 1 | 39 | | 0.602989 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.092304 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.154260 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.092304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.191771 Printed all double excitations greater than 0.056778 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4963 % Double Excitation Contribution : 4.5037 % ||T1||/||T2|| : 4.6048 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 | 23 | | 0.853512 | | 2 2 | 1 1 | 34 | | 0.317614 | | 3 3 | 1 1 | 39 | | 0.317614 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.063965 | | 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.046594 | | 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.046594 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.052390 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.087557 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.052390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.195444 Printed all double excitations greater than 0.042444 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3086684193 8.3992949516 2 0.3185954271 8.6694225756 3 0.3205603380 8.7228905204 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.039705909404688 @@ 1 2 -124.029778901577757 @@ 1 3 -124.027813990702441 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9102 % Double Excitation Contribution (+/-): 1.1364 % / 0.9534 % ||T1||/||T2|| : 6.8449 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 | 23 | | -0.323146 | | 2 2 | 1 1 | 34 | | 0.644511 | | 3 3 | 1 1 | 39 | | 0.644511 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.070408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.197899 Printed all double excitations greater than 0.028912 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0812 % Double Excitation Contribution (+/-): 0.3554 % / 0.5633 % ||T1||/||T2|| : 10.3847 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 | 23 | | 0.856667 | | 1 1 | 3 3 | 25 | | -0.263452 | | 2 2 | 1 1 | 34 | | 0.292489 | | 3 3 | 1 1 | 39 | | 0.292489 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.019921 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.019921 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.032313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.199079 Printed all double excitations greater than 0.019170 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4800 % Double Excitation Contribution (+/-): 0.6998 % / 1.8202 % ||T1||/||T2|| : 6.2196 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | -0.685962 | | 3 3 | 1 1 | 39 | | 0.685962 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.084448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.197464 Printed all double excitations greater than 0.031749 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2280473145 6.2054830917 2 0.4528579676 12.3228921496 3 0.4910733480 13.3627855476 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.120327014269776 @@ 2 2 -123.895516361097904 @@ 2 3 -123.857300980728581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9296 % Double Excitation Contribution : 3.0704 % ||T1||/||T2|| : 5.6186 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 | 11 | | 0.951356 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 9 1 1 | 5 9 | 229 | 0.038988 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.047028 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.050657 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.037275 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.045928 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.054816 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.043048 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.045928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.196906 Printed all double excitations greater than 0.035045 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0351 % Double Excitation Contribution : 6.9649 % ||T1||/||T2|| : 3.6548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.203337 | | 2 1 | 1 2 | 6 | | 0.909825 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 9 1 1 | 5 9 | 229 | -0.069789 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.090217 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.096741 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.077485 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.057394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.192909 Printed all double excitations greater than 0.052782 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7615 % Double Excitation Contribution : 6.2385 % ||T1||/||T2|| : 3.8768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.929742 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 2 3 3 | 15 24 | 659 | -0.062889 | | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.121839 | | 2 1 1 1 | 5 3 2 3 | 10 25 | 682 | 0.053873 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.099771 | | 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | -0.061623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.193661 Printed all double excitations greater than 0.049954 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1147920925 3.1236517332 2 0.4127220659 11.2307387083 3 0.4665643266 12.6958611496 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.233582236225558 @@ 2 2 -123.935652262782426 @@ 2 3 -123.881810002131445 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6721 % Double Excitation Contribution (+/-): 0.0761 % / 0.2518 % ||T1||/||T2|| : 17.4357 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 | 11 | | 0.963821 | | 2 1 | 2 3 | 12 | | -0.250115 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.013537 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.014992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199672 Printed all double excitations greater than 0.011452 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6946 % Double Excitation Contribution (+/-): 0.6800 % / 1.6254 % ||T1||/||T2|| : 6.5098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.950723 | | 2 1 | 2 2 | 7 | | -0.207586 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | 0.033515 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.046197 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.049760 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.049923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.197681 Printed all double excitations greater than 0.030367 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0629 % Double Excitation Contribution (+/-): 0.5334 % / 1.4037 % ||T1||/||T2|| : 7.1151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.957574 | | 1 2 | 3 1 | 18 | | -0.199442 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 2 3 3 | 15 24 | (-) 659 | 0.031642 | | 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.055733 | | 2 1 1 1 | 5 3 2 3 | 10 25 | (-) 682 | -0.027959 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.042908 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.049797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198053 Printed all double excitations greater than 0.027836 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2280473145 6.2054830917 2 0.4528579676 12.3228921496 3 0.4910733480 13.3627855476 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.120327014269776 @@ 3 2 -123.895516361097904 @@ 3 3 -123.857300980728581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9296 % Double Excitation Contribution : 3.0704 % ||T1||/||T2|| : 5.6186 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 | 11 | | 0.951356 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 9 1 1 | 5 9 | 229 | 0.038988 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.054816 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.050657 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.037275 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.045928 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.047028 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.043048 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.045928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.196906 Printed all double excitations greater than 0.035045 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0351 % Double Excitation Contribution : 6.9649 % ||T1||/||T2|| : 3.6548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.203337 | | 3 1 | 1 2 | 6 | | 0.909825 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 9 1 1 | 5 9 | 229 | -0.069789 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.096741 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.057394 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.090217 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.077485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.192909 Printed all double excitations greater than 0.052782 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7615 % Double Excitation Contribution : 6.2385 % ||T1||/||T2|| : 3.8768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.929742 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.099771 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.121839 | | 4 1 2 1 | 2 5 1 3 | 17 27 | 745 | -0.062889 | | 4 1 2 1 | 2 6 1 3 | 17 28 | 773 | 0.053873 | | 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | -0.061623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.193661 Printed all double excitations greater than 0.049954 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1147920925 3.1236517332 2 0.4127220659 11.2307387083 3 0.4665643266 12.6958611496 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.233582236225573 @@ 3 2 -123.935652262782426 @@ 3 3 -123.881810002131431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6721 % Double Excitation Contribution (+/-): 0.0761 % / 0.2518 % ||T1||/||T2|| : 17.4357 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 | 11 | | 0.963821 | | 3 1 | 2 3 | 12 | | -0.250115 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.014992 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.013537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199672 Printed all double excitations greater than 0.011452 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6946 % Double Excitation Contribution (+/-): 0.6800 % / 1.6254 % ||T1||/||T2|| : 6.5098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.950723 | | 3 1 | 2 2 | 7 | | -0.207586 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | 0.033515 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.049923 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.049760 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.046197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.197681 Printed all double excitations greater than 0.030367 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0629 % Double Excitation Contribution (+/-): 0.5334 % / 1.4037 % ||T1||/||T2|| : 7.1151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.957574 | | 1 3 | 3 1 | 20 | | -0.199442 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.049797 | | 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.055733 | | 4 1 2 1 | 2 5 1 3 | 17 27 | (-) 745 | 0.031642 | | 4 1 2 1 | 2 6 1 3 | 17 28 | (-) 773 | -0.027959 | | 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.042908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198053 Printed all double excitations greater than 0.027836 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no.307 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3272265763 8.9042880925 2 0.3283584020 8.9350866365 3 0.7139895430 19.4286437765 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.021147752383996 @@ 4 2 -124.020015926683200 @@ 4 3 -123.634384785723782 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6281 % Double Excitation Contribution : 8.3719 % ||T1||/||T2|| : 3.3083 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 | 12 | | 0.665706 | | 3 2 | 1 1 | 7 | | 0.665706 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.103210 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.095253 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.095253 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.103210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.191445 Printed all double excitations greater than 0.057869 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3417 % Double Excitation Contribution : 7.6583 % ||T1||/||T2|| : 3.4724 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 | 12 | | 0.668183 | | 3 2 | 1 1 | 7 | | -0.668183 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.091328 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.091328 | | 3 1 2 1 | 1 9 1 3 | 7 31 | 1271 | -0.056102 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.091328 | | 2 1 3 1 | 5 6 1 2 | 16 17 | 1056 | 0.056102 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.091328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.192189 Printed all double excitations greater than 0.055347 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9458 % Double Excitation Contribution : 9.0542 % ||T1||/||T2|| : 3.1693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 13 | | 0.662722 | | 3 2 | 2 1 | 8 | | 0.662722 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | -0.094755 | | 3 1 2 1 | 5 9 1 2 | 11 20 | 1099 | -0.062424 | | 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | -0.102401 | | 4 2 1 2 | 2 1 1 1 | 2 34 | 1314 | -0.062424 | | 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | -0.094755 | | 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | -0.102401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.190731 Printed all double excitations greater than 0.060181 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3205573173 8.7228083231 2 0.3271800031 8.9030207688 3 0.7154733659 19.4690206527 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.027817011397119 @@ 4 2 -124.021194325673520 @@ 4 3 -123.632900962781392 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4800 % Double Excitation Contribution (+/-): 0.6998 % / 1.8202 % ||T1||/||T2|| : 6.2195 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 | 12 | | 0.685957 | | 3 2 | 1 1 | 7 | | 0.685957 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.044276 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.040174 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.040174 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.044276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.197464 Printed all double excitations greater than 0.031749 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2309 % Double Excitation Contribution (+/-): 0.7217 % / 2.0474 % ||T1||/||T2|| : 5.9256 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 | 12 | | 0.685749 | | 3 2 | 1 1 | 7 | | -0.685749 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.050913 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.042694 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.042694 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.050913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.197211 Printed all double excitations greater than 0.033281 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7097 % Double Excitation Contribution (+/-): 0.9953 % / 2.2951 % ||T1||/||T2|| : 5.4215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 13 | | 0.683710 | | 3 2 | 2 1 | 8 | | 0.683710 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | 0.047674 | | 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | 0.038867 | | 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | 0.051621 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | -0.038867 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | 0.047674 | | 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | 0.051621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.196682 Printed all double excitations greater than 0.036278 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -124.3483743287237928 Iter. 1: Coupled cluster CCSD energy : -124.3454711126477008 Iter. 2: Coupled cluster CCSD energy : -124.3537563839601603 Iter. 3: Coupled cluster CCSD energy : -124.3571371400201002 Iter. 4: Coupled cluster CCSD energy : -124.3567704831044551 Iter. 5: Coupled cluster CCSD energy : -124.3567692134038793 Iter. 6: Coupled cluster CCSD energy : -124.3566936584260674 Iter. 7: Coupled cluster CCSD energy : -124.3566805757092055 Iter. 8: Coupled cluster CCSD energy : -124.3566786470868664 Iter. 9: Coupled cluster CCSD energy : -124.3566794869247758 Iter. 10: Coupled cluster CCSD energy : -124.3566790792411467 Iter. 11: Coupled cluster CCSD energy : -124.3566792493393081 Iter. 12: Coupled cluster CCSD energy : -124.3566792068662039 Iter. 13: Coupled cluster CCSD energy : -124.3566791908602625 Iter. 14: Coupled cluster CCSD energy : -124.3566791793830930 Iter. 15: Coupled cluster CCSD energy : -124.3566791776748914 CCSD energy converged to within 0.10D-07 is -124.356679177675 Final 2-norm of the CC vector function: 2.61310361D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0815130021 Total RSTAR energy: -124.3483743287 Total CCSD energy: -124.3566791777 +--------------------------------------------+ ! 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: 1937 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 0.3393636765 9.2345553886 2 0.3697788989 10.0621956904 3 0.4223858692 11.4937041725 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.017315501159104 @@ 1 2 -123.986900278784887 @@ 1 3 -123.934293308444921 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2048 % Double Excitation Contribution : 8.7952 % ||T1||/||T2|| : 3.2202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | -0.663482 | | 3 3 | 1 1 | 39 | | 0.663482 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.062051 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.062051 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.073149 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.073149 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.097846 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.097846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.191002 Printed all double excitations greater than 0.059313 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0464 % Double Excitation Contribution : 5.9536 % ||T1||/||T2|| : 3.9745 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 | 23 | | -0.627465 | | 2 2 | 1 1 | 34 | | 0.499376 | | 3 3 | 1 1 | 39 | | 0.499376 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.053150 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.061648 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.061648 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.052861 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.078312 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.052861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.193955 Printed all double excitations greater than 0.048800 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.2500 % Double Excitation Contribution : 13.7500 % ||T1||/||T2|| : 2.5045 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 | 23 | | 0.617579 | | 2 2 | 1 1 | 34 | | 0.466099 | | 3 3 | 1 1 | 39 | | 0.466099 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.177610 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.104945 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.177610 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.104945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.185742 Printed all double excitations greater than 0.074162 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 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 0.3208125118 8.7297525181 2 0.3251209212 8.8469903016 3 0.3340275275 9.0893513864 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.035866665869008 @@ 1 2 -124.031558256470561 @@ 1 3 -124.022651650214712 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9752 % Double Excitation Contribution (+/-): 0.9226 % / 1.1022 % ||T1||/||T2|| : 6.9561 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 | 23 | | -0.235431 | | 2 2 | 1 1 | 34 | | 0.663869 | | 3 3 | 1 1 | 39 | | 0.663869 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.037466 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.037466 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.046704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.197965 Printed all double excitations greater than 0.028459 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7050 % Double Excitation Contribution (+/-): 0.2358 % / 1.0591 % ||T1||/||T2|| : 8.7306 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 | 23 | | 0.857183 | | 1 1 | 3 3 | 25 | | -0.267069 | | 2 2 | 1 1 | 34 | | 0.284741 | | 3 3 | 1 1 | 39 | | 0.284741 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.024980 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.031550 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.031550 | | 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.022856 | | 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.022856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198701 Printed all double excitations greater than 0.022759 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6993 % Double Excitation Contribution (+/-): 0.6265 % / 1.6742 % ||T1||/||T2|| : 6.5165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | -0.686253 | | 3 3 | 1 1 | 39 | | 0.686253 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.034811 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.033135 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.034811 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.033135 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.058331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.197686 Printed all double excitations greater than 0.030336 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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 0.2294725707 6.2442662860 2 0.4575172809 12.4496785130 3 0.4932996627 13.4233666519 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.127206607011814 @@ 2 2 -123.899161896784804 @@ 2 3 -123.863379514993468 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5895 % Double Excitation Contribution : 5.4105 % ||T1||/||T2|| : 4.1812 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 | 11 | | 0.940303 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.105924 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.073108 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.064930 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.056397 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.194514 Printed all double excitations greater than 0.046521 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3282 % Double Excitation Contribution : 11.6718 % ||T1||/||T2|| : 2.7509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.258738 | | 2 1 | 1 2 | 6 | | 0.875578 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.083294 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.127775 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.074923 | | 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.071779 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.154345 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.081262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.187966 Printed all double excitations greater than 0.068328 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0351 % Double Excitation Contribution : 7.9649 % ||T1||/||T2|| : 3.3993 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.899662 | | 1 2 | 3 1 | 18 | | -0.200933 | | 2 1 | 1 2 | 6 | | -0.218977 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.094606 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.069588 | | 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | -0.105726 | | 1 1 2 1 | 11 2 1 3 | 26 24 | 670 | 0.070723 | | 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.079396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.191870 Printed all double excitations greater than 0.056444 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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 0.1236347374 3.3642723400 2 0.4194608467 11.4141102605 3 0.4667128851 12.6999036310 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.233044440315822 @@ 2 2 -123.937218330979732 @@ 2 3 -123.889966292619036 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4597 % Double Excitation Contribution (+/-): 0.0731 % / 0.4672 % ||T1||/||T2|| : 13.5680 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 | 11 | | 0.962731 | | 2 1 | 2 3 | 12 | | -0.250703 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.024116 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.021162 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.020170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.199459 Printed all double excitations greater than 0.014701 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3105 % Double Excitation Contribution (+/-): 0.5317 % / 2.1578 % ||T1||/||T2|| : 6.0151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.945116 | | 2 1 | 2 2 | 7 | | -0.210350 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.049442 | | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.040435 | | 1 1 2 1 | 1 9 1 1 | 16 9 | (-) 240 | -0.041034 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.034257 | | 1 1 2 1 | 7 5 1 2 | 22 16 | (+) 442 | 0.037667 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.040683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.197292 Printed all double excitations greater than 0.032799 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7235 % Double Excitation Contribution (+/-): 0.3312 % / 1.9452 % ||T1||/||T2|| : 6.5519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.945519 | | 1 2 | 3 1 | 18 | | -0.230434 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.034987 | | 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.046039 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.037724 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.032756 | | 1 1 2 1 | 9 2 1 3 | 24 24 | (-) 668 | 0.043506 | | 1 1 2 1 | 11 2 1 3 | 26 24 | (-) 670 | -0.034131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.197710 Printed all double excitations greater than 0.030176 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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 0.2294725707 6.2442662860 2 0.4575172809 12.4496785130 3 0.4932996627 13.4233666519 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.127206607011814 @@ 3 2 -123.899161896784804 @@ 3 3 -123.863379514993468 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5895 % Double Excitation Contribution : 5.4105 % ||T1||/||T2|| : 4.1812 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 | 11 | | 0.940303 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.105924 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.073108 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.064930 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.056397 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.194514 Printed all double excitations greater than 0.046521 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3282 % Double Excitation Contribution : 11.6718 % ||T1||/||T2|| : 2.7509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.258738 | | 3 1 | 1 2 | 6 | | 0.875578 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.083294 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.127775 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.074923 | | 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.071779 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.081262 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.154345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.187966 Printed all double excitations greater than 0.068328 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0351 % Double Excitation Contribution : 7.9649 % ||T1||/||T2|| : 3.3993 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.899662 | | 1 3 | 3 1 | 20 | | -0.200933 | | 3 1 | 1 2 | 6 | | -0.218977 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.069588 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.094606 | | 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | -0.105726 | | 1 1 3 1 | 11 5 1 3 | 28 27 | 756 | 0.070723 | | 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | 0.079396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.191870 Printed all double excitations greater than 0.056444 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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 0.1236347374 3.3642723400 2 0.4194608467 11.4141102605 3 0.4667128851 12.6999036310 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.233044440315822 @@ 3 2 -123.937218330979732 @@ 3 3 -123.889966292619036 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4597 % Double Excitation Contribution (+/-): 0.0731 % / 0.4672 % ||T1||/||T2|| : 13.5680 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 | 11 | | 0.962731 | | 3 1 | 2 3 | 12 | | -0.250703 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.024116 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.021162 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.020170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.199459 Printed all double excitations greater than 0.014701 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3105 % Double Excitation Contribution (+/-): 0.5317 % / 2.1578 % ||T1||/||T2|| : 6.0151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.945116 | | 3 1 | 2 2 | 7 | | -0.210350 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.049442 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.034257 | | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.040435 | | 4 1 2 1 | 1 9 1 1 | 16 9 | (-) 240 | -0.041034 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.040683 | | 1 1 3 1 | 5 5 1 2 | 22 16 | (+) 442 | 0.037667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.197292 Printed all double excitations greater than 0.032799 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7235 % Double Excitation Contribution (+/-): 0.3312 % / 1.9452 % ||T1||/||T2|| : 6.5519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.945519 | | 1 3 | 3 1 | 20 | | -0.230434 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.034987 | | 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.037724 | | 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.046039 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.032756 | | 1 1 3 1 | 9 5 1 3 | 26 27 | (-) 754 | 0.043506 | | 1 1 3 1 | 11 5 1 3 | 28 27 | (-) 756 | -0.034131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.197710 Printed all double excitations greater than 0.030176 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 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 0.3393610446 9.2344837692 2 0.3441895465 9.3658739916 3 0.4352130090 11.8427484017 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.017318133121563 @@ 4 2 -124.012489631147659 @@ 4 3 -123.921466168651861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5251 % Double Excitation Contribution : 11.4749 % ||T1||/||T2|| : 2.7775 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 | 12 | | 0.653663 | | 3 2 | 1 1 | 7 | | 0.653663 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.192808 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.075838 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.068295 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.068295 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.075838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.188176 Printed all double excitations greater than 0.067749 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2281 % Double Excitation Contribution : 6.7719 % ||T1||/||T2|| : 3.7104 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 | 12 | | 0.671183 | | 3 2 | 1 1 | 7 | | -0.671183 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.066242 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.063230 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.066242 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.066242 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.063230 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.066242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.193109 Printed all double excitations greater than 0.052046 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.9966 % Double Excitation Contribution : 92.0034 % ||T1||/||T2|| : 0.2948 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 | 12 | | 0.148542 | | 3 2 | 1 1 | 7 | | 0.148542 | | 4 1 | 1 3 | 5 | | 0.185346 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.896634 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.218994 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.218994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.056557 Printed all double excitations greater than 0.191837 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 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 0.3340281547 9.0893684546 2 0.3367304854 9.1629026147 3 0.4079389225 11.1005827534 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.022651022971189 @@ 4 2 -124.019948692226777 @@ 4 3 -123.948740255211391 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6994 % Double Excitation Contribution (+/-): 0.6264 % / 1.6742 % ||T1||/||T2|| : 6.5166 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 | 12 | | 0.686255 | | 3 2 | 1 1 | 7 | | 0.686255 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.032065 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | -0.034808 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | 0.033139 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.034808 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.033139 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.032065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.197686 Printed all double excitations greater than 0.030336 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5298 % Double Excitation Contribution (+/-): 0.6770 % / 3.7931 % ||T1||/||T2|| : 4.6228 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 | 12 | | 0.679387 | | 3 2 | 1 1 | 7 | | -0.679387 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.129110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.195479 Printed all double excitations greater than 0.042286 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.4959 % Double Excitation Contribution (+/-): 1.8756 % / 71.6284 % ||T1||/||T2|| : 0.6004 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 | 12 | | 0.357974 | | 3 2 | 1 1 | 7 | | -0.357974 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.784297 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.203848 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.203848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.102948 Printed all double excitations greater than 0.171469 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -124.3566791776748914 Iter. 1: Coupled cluster CC3 energy : -124.3654533000025708 Iter. 2: Coupled cluster CC3 energy : -124.3647466544785800 Iter. 3: Coupled cluster CC3 energy : -124.3654692535657063 Iter. 4: Coupled cluster CC3 energy : -124.3656555097947916 Iter. 5: Coupled cluster CC3 energy : -124.3656632615101927 Iter. 6: Coupled cluster CC3 energy : -124.3656531774114882 Iter. 7: Coupled cluster CC3 energy : -124.3656537238339013 Iter. 8: Coupled cluster CC3 energy : -124.3656534447219144 Iter. 9: Coupled cluster CC3 energy : -124.3656534553004889 Iter. 10: Coupled cluster CC3 energy : -124.3656534404968284 Iter. 11: Coupled cluster CC3 energy : -124.3656534132059051 Iter. 12: Coupled cluster CC3 energy : -124.3656534086338183 CC3 energy converged to within 0.10D-07 is -124.365653408634 Final 2-norm of the CC vector function: 1.11256205D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0815130021 Total RSTAR energy: -124.3566791777 Total CC3 energy: -124.3656534086 +--------------------------------------------+ ! 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: 1937 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= 0.422386 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3314568141 9.0193987173 2 0.3545571682 9.6479913292 3 0.4021677358 10.9435407757 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.034196594540262 @@ 1 2 -124.011096240398771 @@ 1 3 -123.963485672832505 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.2066 % Double Excitation Contribution : 13.7934 % ||T1||/||T2|| : 2.5000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | -0.643362 | | 3 3 | 1 1 | 39 | | 0.643362 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.087920 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.087920 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.112076 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.112076 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.124444 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.124444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.185695 Printed all double excitations greater than 0.074279 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1321 % Double Excitation Contribution : 10.8679 % ||T1||/||T2|| : 2.8638 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 | 23 | | -0.612671 | | 2 2 | 1 1 | 34 | | 0.483499 | | 3 3 | 1 1 | 39 | | 0.483499 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.089865 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.089865 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.089925 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.156033 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.089925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.188820 Printed all double excitations greater than 0.065933 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.1213 % Double Excitation Contribution : 84.8787 % ||T1||/||T2|| : 0.4221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 26 | | -0.207483 | | 2 2 | 1 1 | 34 | | -0.227656 | | 3 3 | 1 1 | 39 | | 0.227656 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.572260 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.267163 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.572260 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.267163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.077772 Printed all double excitations greater than 0.184259 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= 0.402168 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331595 9.023168 2 0.354806 9.654755 3 0.402472 10.951820 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= 0.402472 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331595 9.023159 2 0.354804 9.654699 3 0.402468 10.951698 Converged root to diff. 0.000004 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.963185885232861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.2767 % Double Excitation Contribution : 13.7233 % ||T1||/||T2|| : 2.5074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | -0.643641 | | 3 3 | 1 1 | 39 | | 0.643641 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.087645 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.087645 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.111550 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.111550 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.124064 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.124064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.185771 Printed all double excitations greater than 0.074090 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2172 % Double Excitation Contribution : 10.7828 % ||T1||/||T2|| : 2.8765 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 | 23 | | -0.612558 | | 2 2 | 1 1 | 34 | | 0.484020 | | 3 3 | 1 1 | 39 | | 0.484020 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.089521 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.089521 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.089384 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.154761 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.089384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.188910 Printed all double excitations greater than 0.065674 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.1089 % Double Excitation Contribution : 84.8911 % ||T1||/||T2|| : 0.4219 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 26 | | -0.207789 | | 2 2 | 1 1 | 34 | | -0.227403 | | 3 3 | 1 1 | 39 | | 0.227403 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.572441 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.267349 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.572441 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.267349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.077740 Printed all double excitations greater than 0.184273 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= 0.354804 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331910 9.031733 2 0.355357 9.669756 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= 0.355357 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331910 9.031726 2 0.355354 9.669665 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.010299753680698 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4333 % Double Excitation Contribution : 13.5667 % ||T1||/||T2|| : 2.5241 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | -0.644269 | | 3 3 | 1 1 | 39 | | 0.644269 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.086895 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.086895 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.110402 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.110402 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.123276 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.123276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.185939 Printed all double excitations greater than 0.073666 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4140 % Double Excitation Contribution : 10.5860 % ||T1||/||T2|| : 2.9063 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 | 23 | | -0.612927 | | 2 2 | 1 1 | 34 | | 0.484823 | | 3 3 | 1 1 | 39 | | 0.484823 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.088694 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.088694 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.088100 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.151847 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.088100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.189118 Printed all double excitations greater than 0.065072 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.331910 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.332058 9.035756 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.332058 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.332058 9.035754 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.033595533982805 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5021 % Double Excitation Contribution : 13.4979 % ||T1||/||T2|| : 2.5315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | -0.644549 | | 3 3 | 1 1 | 39 | | 0.644549 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.086570 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.086570 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.109863 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.109863 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.122985 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.122985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.186013 Printed all double excitations greater than 0.073479 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 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= 0.334028 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3170728539 8.6279912498 2 0.3200740946 8.7096591625 3 0.3299714319 8.9789794129 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.048580554741889 @@ 1 2 -124.045579314081749 @@ 1 3 -124.035681976691819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0913 % Double Excitation Contribution (+/-): 0.9418 % / 0.9669 % ||T1||/||T2|| : 7.1688 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 | 23 | | -0.780904 | | 1 1 | 3 3 | 25 | | 0.233316 | | 2 2 | 1 1 | 34 | | 0.386471 | | 3 3 | 1 1 | 39 | | 0.386471 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.043476 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.043476 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.049502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198082 Printed all double excitations greater than 0.027631 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6101 % Double Excitation Contribution (+/-): 1.4161 % / 1.9737 % ||T1||/||T2|| : 5.3385 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 | 23 | | 0.436575 | | 2 2 | 1 1 | 34 | | 0.600058 | | 3 3 | 1 1 | 39 | | 0.600058 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.053164 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.053164 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.077588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.196581 Printed all double excitations greater than 0.036823 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0139 % Double Excitation Contribution (+/-): 1.0090 % / 2.9771 % ||T1||/||T2|| : 4.9079 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | -0.678996 | | 3 3 | 1 1 | 39 | | 0.678996 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.046425 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.046357 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.046425 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.046357 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.098864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.195973 Printed all double excitations greater than 0.039931 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= 0.329971 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317083 8.628263 2 0.320091 8.710127 3 0.329991 8.979512 Converged root to diff. -0.000020 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.035662396242742 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0890 % Double Excitation Contribution (+/-): 0.9438 % / 0.9673 % ||T1||/||T2|| : 7.1644 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 | 23 | | -0.780088 | | 1 1 | 3 3 | 25 | | 0.233072 | | 2 2 | 1 1 | 34 | | 0.387322 | | 3 3 | 1 1 | 39 | | 0.387322 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.043506 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.043506 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.049577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198080 Printed all double excitations greater than 0.027648 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6145 % Double Excitation Contribution (+/-): 1.4130 % / 1.9725 % ||T1||/||T2|| : 5.3421 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 | 23 | | 0.437154 | | 2 2 | 1 1 | 34 | | 0.599853 | | 3 3 | 1 1 | 39 | | 0.599853 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.053148 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.053148 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.077485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.196585 Printed all double excitations greater than 0.036799 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0180 % Double Excitation Contribution (+/-): 1.0078 % / 2.9741 % ||T1||/||T2|| : 4.9105 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | -0.679009 | | 3 3 | 1 1 | 39 | | 0.679009 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.046395 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.046342 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.046395 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.046342 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.098770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.195978 Printed all double excitations greater than 0.039910 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= 0.320091 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317130 8.629539 2 0.320118 8.710843 Converged root to diff. -0.000026 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.045535816649377 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0857 % Double Excitation Contribution (+/-): 0.9469 % / 0.9674 % ||T1||/||T2|| : 7.1582 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 | 23 | | -0.778071 | | 1 1 | 3 3 | 25 | | 0.232464 | | 2 2 | 1 1 | 34 | | 0.389432 | | 3 3 | 1 1 | 39 | | 0.389432 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.043561 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.043561 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.049670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198076 Printed all double excitations greater than 0.027671 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6317 % Double Excitation Contribution (+/-): 1.3995 % / 1.9688 % ||T1||/||T2|| : 5.3562 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 | 23 | | 0.441124 | | 2 2 | 1 1 | 34 | | 0.598389 | | 3 3 | 1 1 | 39 | | 0.598389 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.053089 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.053089 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.077028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.196603 Printed all double excitations greater than 0.036706 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.317130 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317130 8.629548 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.048523357028714 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0857 % Double Excitation Contribution (+/-): 0.9469 % / 0.9674 % ||T1||/||T2|| : 7.1582 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 | 23 | | -0.778071 | | 1 1 | 3 3 | 25 | | 0.232464 | | 2 2 | 1 1 | 34 | | 0.389432 | | 3 3 | 1 1 | 39 | | 0.389432 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.043561 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.043561 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.049670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198076 Printed all double excitations greater than 0.027671 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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= 0.493300 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2272312295 6.1832762891 2 0.4385164300 11.9326390589 3 0.4874310373 13.2636732324 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.138422179182200 @@ 2 2 -123.927136978642963 @@ 2 3 -123.878222371314394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7000 % Double Excitation Contribution : 6.3000 % ||T1||/||T2|| : 3.8566 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 | 11 | | 0.938552 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.052083 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.112409 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.076212 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.065569 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.062718 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.057591 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.193598 Printed all double excitations greater than 0.050199 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.9127 % Double Excitation Contribution : 28.0873 % ||T1||/||T2|| : 1.6001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.174921 | | 2 1 | 1 2 | 6 | | 0.802440 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.115066 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.123005 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.328196 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.192614 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.162119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9349 Printed all single excitations greater than 0.169603 Printed all double excitations greater than 0.105995 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.3215 % Double Excitation Contribution : 21.6785 % ||T1||/||T2|| : 1.9008 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.835988 | | 1 2 | 3 1 | 18 | | -0.210357 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.130997 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.108646 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.111526 | | 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | -0.146675 | | 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.275007 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.094902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.176999 Printed all double excitations greater than 0.093120 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= 0.487431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227250 6.183785 2 0.438611 11.935223 3 0.487478 13.264947 Converged root to diff. -0.000047 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.878175558083825 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7028 % Double Excitation Contribution : 6.2972 % ||T1||/||T2|| : 3.8575 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 | 11 | | 0.938560 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.052023 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.112402 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.076216 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.065566 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.062657 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.057586 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.193600 Printed all double excitations greater than 0.050188 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.9900 % Double Excitation Contribution : 28.0100 % ||T1||/||T2|| : 1.6032 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.175270 | | 2 1 | 1 2 | 6 | | 0.802816 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.114970 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.123045 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.327610 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.192091 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.161825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9349 Printed all single excitations greater than 0.169694 Printed all double excitations greater than 0.105849 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.4225 % Double Excitation Contribution : 21.5775 % ||T1||/||T2|| : 1.9064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.836452 | | 1 2 | 3 1 | 18 | | -0.210469 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.130899 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.108514 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.111024 | | 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | -0.146497 | | 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.273895 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.094539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.177113 Printed all double excitations greater than 0.092903 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= 0.438611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227399 6.187853 2 0.439373 11.955940 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= 0.439373 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227397 6.187797 2 0.439361 11.955628 Converged root to diff. 0.000011 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -123.926292168061465 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7269 % Double Excitation Contribution : 6.2731 % ||T1||/||T2|| : 3.8654 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 | 11 | | 0.938624 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.051454 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.112317 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.076200 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.065555 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.062115 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.057559 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.193625 Printed all double excitations greater than 0.050092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.6523 % Double Excitation Contribution : 27.3477 % ||T1||/||T2|| : 1.6299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.177611 | | 2 1 | 1 2 | 6 | | 0.806188 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.114500 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.124585 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.321903 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.187864 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.158718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9350 Printed all single excitations greater than 0.170473 Printed all double excitations greater than 0.104590 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.227397 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227974 6.203477 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.227974 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227972 6.203443 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.137681077764569 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8191 % Double Excitation Contribution : 6.1809 % ||T1||/||T2|| : 3.8960 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 | 11 | | 0.938869 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.111919 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.076076 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.065509 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.060123 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.057454 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.193721 Printed all double excitations greater than 0.049723 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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= 0.466713 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1238697413 3.3706671232 2 0.4062280493 11.0540275269 3 0.4429046940 12.0520497967 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.241783667306819 @@ 2 2 -123.959425359313443 @@ 2 3 -123.922748714638601 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3010 % Double Excitation Contribution (+/-): 0.1010 % / 0.5981 % ||T1||/||T2|| : 11.9188 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 | 11 | | 0.963753 | | 2 1 | 2 3 | 12 | | -0.243617 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.016772 | | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.027464 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.022034 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.021786 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.021057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199300 Printed all double excitations greater than 0.016721 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9974 % Double Excitation Contribution (+/-): 3.0817 % / 8.9209 % ||T1||/||T2|| : 2.7077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.904756 | | 2 1 | 2 2 | 7 | | -0.203574 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.146920 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.168081 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.170438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.187614 Printed all double excitations greater than 0.069290 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.5736 % Double Excitation Contribution (+/-): 12.9804 % / 34.4460 % ||T1||/||T2|| : 1.0529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | -0.372394 | | 2 1 | 1 2 | 6 | | 0.572290 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.157449 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.329294 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.253982 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.427048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9199 Printed all single excitations greater than 0.145015 Printed all double excitations greater than 0.137734 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= 0.442905 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123911 3.371781 2 0.406679 11.066305 3 0.443838 12.077441 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= 0.443838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123910 3.371754 2 0.406672 11.066115 3 0.443808 12.076620 Converged root to diff. 0.000030 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.921845762046900 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3028 % Double Excitation Contribution (+/-): 0.1006 % / 0.5966 % ||T1||/||T2|| : 11.9343 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 | 11 | | 0.963745 | | 2 1 | 2 3 | 12 | | -0.243682 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.016701 | | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.027464 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.022028 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.021783 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.020974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199302 Printed all double excitations greater than 0.016700 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4657 % Double Excitation Contribution (+/-): 2.9385 % / 8.5958 % ||T1||/||T2|| : 2.7694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.907178 | | 2 1 | 2 2 | 7 | | -0.204143 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.142437 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.163954 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.165663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.188112 Printed all double excitations greater than 0.067924 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.7773 % Double Excitation Contribution (+/-): 13.1841 % / 35.0386 % ||T1||/||T2|| : 1.0362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | -0.385543 | | 2 1 | 1 2 | 6 | | 0.556597 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.158954 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.332289 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.257131 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.431264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9199 Printed all single excitations greater than 0.143913 Printed all double excitations greater than 0.138885 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= 0.406672 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123971 3.373433 2 0.407297 11.083127 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= 0.407297 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123971 3.373418 2 0.407298 11.083131 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -123.958355844089809 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3057 % Double Excitation Contribution (+/-): 0.1001 % / 0.5943 % ||T1||/||T2|| : 11.9591 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 | 11 | | 0.963721 | | 2 1 | 2 3 | 12 | | -0.243834 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.027430 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.022017 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.021768 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.020853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199304 Printed all double excitations greater than 0.016665 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1514 % Double Excitation Contribution (+/-): 2.7296 % / 8.1190 % ||T1||/||T2|| : 2.8667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.910671 | | 2 1 | 2 2 | 7 | | -0.205099 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.066008 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.135671 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.157458 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.158375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.188840 Printed all double excitations greater than 0.065875 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.123971 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124369 3.384254 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.124369 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124369 3.384247 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.241284620001778 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3252 % Double Excitation Contribution (+/-): 0.0965 % / 0.5783 % ||T1||/||T2|| : 12.1323 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 | 11 | | 0.963598 | | 2 1 | 2 3 | 12 | | -0.244690 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.027223 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.021957 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.021670 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.019968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199324 Printed all double excitations greater than 0.016429 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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= 0.493300 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2272312295 6.1832762891 2 0.4385164300 11.9326390589 3 0.4874310373 13.2636732324 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.138422179182214 @@ 3 2 -123.927136978642963 @@ 3 3 -123.878222371314394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7000 % Double Excitation Contribution : 6.3000 % ||T1||/||T2|| : 3.8566 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 | 11 | | 0.938552 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.062718 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.112409 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.076212 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.065569 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.052083 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.057591 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.193598 Printed all double excitations greater than 0.050199 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.9127 % Double Excitation Contribution : 28.0873 % ||T1||/||T2|| : 1.6001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.174921 | | 3 1 | 1 2 | 6 | | 0.802440 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.115066 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.123005 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.192614 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.328196 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.162119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9349 Printed all single excitations greater than 0.169603 Printed all double excitations greater than 0.105995 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.3215 % Double Excitation Contribution : 21.6785 % ||T1||/||T2|| : 1.9008 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.835988 | | 1 3 | 3 1 | 20 | | -0.210357 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.108646 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.130997 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.111526 | | 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | -0.146675 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.094902 | | 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | 0.275007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.176999 Printed all double excitations greater than 0.093120 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= 0.487431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227250 6.183785 2 0.438611 11.935223 3 0.487478 13.264947 Converged root to diff. -0.000047 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.878175558083839 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7028 % Double Excitation Contribution : 6.2972 % ||T1||/||T2|| : 3.8575 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 | 11 | | 0.938560 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.062657 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.112402 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.076216 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.065566 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.052023 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.057586 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.193600 Printed all double excitations greater than 0.050188 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.9900 % Double Excitation Contribution : 28.0100 % ||T1||/||T2|| : 1.6032 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.175270 | | 3 1 | 1 2 | 6 | | 0.802816 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.114970 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.123045 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.192091 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.327610 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.161825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9349 Printed all single excitations greater than 0.169694 Printed all double excitations greater than 0.105849 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.4225 % Double Excitation Contribution : 21.5775 % ||T1||/||T2|| : 1.9064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.836452 | | 1 3 | 3 1 | 20 | | -0.210469 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.108514 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.130899 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.111024 | | 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | -0.146497 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.094539 | | 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | 0.273895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.177113 Printed all double excitations greater than 0.092903 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= 0.438611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227399 6.187853 2 0.439373 11.955940 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= 0.439373 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227397 6.187797 2 0.439361 11.955628 Converged root to diff. 0.000011 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -123.926292168061465 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7269 % Double Excitation Contribution : 6.2731 % ||T1||/||T2|| : 3.8654 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 | 11 | | 0.938624 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.062115 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.112317 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.076200 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.065555 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.051454 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.057559 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.193625 Printed all double excitations greater than 0.050092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.6523 % Double Excitation Contribution : 27.3477 % ||T1||/||T2|| : 1.6299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.177611 | | 3 1 | 1 2 | 6 | | 0.806188 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.114500 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.124585 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.187864 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.321903 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.158718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9350 Printed all single excitations greater than 0.170473 Printed all double excitations greater than 0.104590 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.227397 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227974 6.203477 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.227974 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227972 6.203443 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.137681077764569 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8191 % Double Excitation Contribution : 6.1809 % ||T1||/||T2|| : 3.8960 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 | 11 | | 0.938869 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.060123 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.111919 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.076076 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.065509 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.057454 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.193721 Printed all double excitations greater than 0.049723 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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= 0.466713 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1238697413 3.3706671232 2 0.4062280493 11.0540275269 3 0.4429046940 12.0520497967 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.241783667306819 @@ 3 2 -123.959425359313443 @@ 3 3 -123.922748714638601 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3010 % Double Excitation Contribution (+/-): 0.1010 % / 0.5981 % ||T1||/||T2|| : 11.9188 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 | 11 | | 0.963753 | | 3 1 | 2 3 | 12 | | -0.243617 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.027464 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.022034 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.021786 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.016772 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.021057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199300 Printed all double excitations greater than 0.016721 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9974 % Double Excitation Contribution (+/-): 3.0817 % / 8.9209 % ||T1||/||T2|| : 2.7077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.904756 | | 3 1 | 2 2 | 7 | | -0.203574 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.168081 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.146920 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.170438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.187614 Printed all double excitations greater than 0.069290 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.5736 % Double Excitation Contribution (+/-): 12.9804 % / 34.4460 % ||T1||/||T2|| : 1.0529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.372394 | | 3 1 | 1 2 | 6 | | 0.572290 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.253982 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.157449 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.329294 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.427048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9199 Printed all single excitations greater than 0.145015 Printed all double excitations greater than 0.137734 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= 0.442905 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123911 3.371781 2 0.406679 11.066305 3 0.443838 12.077441 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= 0.443838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123910 3.371754 2 0.406672 11.066115 3 0.443808 12.076620 Converged root to diff. 0.000030 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.921845762046900 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3028 % Double Excitation Contribution (+/-): 0.1006 % / 0.5966 % ||T1||/||T2|| : 11.9343 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 | 11 | | 0.963745 | | 3 1 | 2 3 | 12 | | -0.243682 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.027464 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.022028 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.021783 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.016701 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.020974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199302 Printed all double excitations greater than 0.016700 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4657 % Double Excitation Contribution (+/-): 2.9385 % / 8.5958 % ||T1||/||T2|| : 2.7694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.907178 | | 3 1 | 2 2 | 7 | | -0.204143 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.163954 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.142437 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.165663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.188112 Printed all double excitations greater than 0.067924 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.7773 % Double Excitation Contribution (+/-): 13.1841 % / 35.0386 % ||T1||/||T2|| : 1.0362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.385543 | | 3 1 | 1 2 | 6 | | 0.556597 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.257131 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.158954 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.332289 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.431264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9199 Printed all single excitations greater than 0.143913 Printed all double excitations greater than 0.138885 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= 0.406672 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123971 3.373433 2 0.407297 11.083127 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= 0.407297 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123971 3.373418 2 0.407298 11.083131 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -123.958355844089809 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3057 % Double Excitation Contribution (+/-): 0.1001 % / 0.5943 % ||T1||/||T2|| : 11.9591 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 | 11 | | 0.963721 | | 3 1 | 2 3 | 12 | | -0.243834 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.027430 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.022017 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.021768 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.020853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199304 Printed all double excitations greater than 0.016665 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1514 % Double Excitation Contribution (+/-): 2.7296 % / 8.1190 % ||T1||/||T2|| : 2.8667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.910671 | | 3 1 | 2 2 | 7 | | -0.205099 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.066008 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.157458 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.135671 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.158375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.188840 Printed all double excitations greater than 0.065875 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.123971 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124369 3.384254 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.124369 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124369 3.384247 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.241284620001778 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3252 % Double Excitation Contribution (+/-): 0.0965 % / 0.5783 % ||T1||/||T2|| : 12.1323 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 | 11 | | 0.963598 | | 3 1 | 2 3 | 12 | | -0.244690 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.027223 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.021957 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.021670 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.019968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199324 Printed all double excitations greater than 0.016429 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 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= 0.435213 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3313656994 9.0169193594 2 0.3374760848 9.1831914059 3 0.4019711536 10.9381915007 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.034287709268540 @@ 4 2 -124.028177323807526 @@ 4 3 -123.963682255078197 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.5278 % Double Excitation Contribution : 18.4722 % ||T1||/||T2|| : 2.1008 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 | 12 | | 0.625647 | | 3 2 | 1 1 | 7 | | 0.625647 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.242579 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.113012 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.105683 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.105683 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.113012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.180586 Printed all double excitations greater than 0.085959 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9936 % Double Excitation Contribution : 12.0064 % ||T1||/||T2|| : 2.7072 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 | 12 | | 0.650604 | | 3 2 | 1 1 | 7 | | -0.650604 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.107398 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.088808 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.107398 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.107398 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.088808 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.107398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.187610 Printed all double excitations greater than 0.069300 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.1086 % Double Excitation Contribution : 90.8914 % ||T1||/||T2|| : 0.3166 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 | 12 | | 0.176771 | | 3 2 | 1 1 | 7 | | 0.176771 | | 4 1 | 1 3 | 5 | | 0.160825 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.887802 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.207166 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.207166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.060361 Printed all double excitations greater than 0.190674 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= 0.401971 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331594 9.023123 2 0.337666 9.188356 3 0.402475 10.951912 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= 0.402475 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331591 9.023037 2 0.337663 9.188281 3 0.402468 10.951705 Converged root to diff. 0.000008 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.963185630982878 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.6919 % Double Excitation Contribution : 18.3081 % ||T1||/||T2|| : 2.1124 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 | 12 | | 0.626305 | | 3 2 | 1 1 | 7 | | 0.626305 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.241430 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.112201 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.104877 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.104877 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.112201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.180767 Printed all double excitations greater than 0.085576 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1148 % Double Excitation Contribution : 11.8852 % ||T1||/||T2|| : 2.7228 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 | 12 | | 0.651078 | | 3 2 | 1 1 | 7 | | -0.651078 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.106473 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.088385 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.106473 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.106473 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.088385 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.106473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.187739 Printed all double excitations greater than 0.068950 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.0901 % Double Excitation Contribution : 90.9099 % ||T1||/||T2|| : 0.3162 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 | 12 | | 0.176378 | | 3 2 | 1 1 | 7 | | 0.176378 | | 4 1 | 1 3 | 5 | | 0.161191 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.888116 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.207390 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.207390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.060299 Printed all double excitations greater than 0.190693 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= 0.337663 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.332019 9.034697 2 0.338020 9.197999 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= 0.338020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.332017 9.034643 2 0.338019 9.197952 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.027634885235656 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.9938 % Double Excitation Contribution : 18.0062 % ||T1||/||T2|| : 2.1339 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 | 12 | | 0.627519 | | 3 2 | 1 1 | 7 | | 0.627519 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.239327 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.110756 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.103439 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.103439 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.110756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.181101 Printed all double excitations greater than 0.084867 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3384 % Double Excitation Contribution : 11.6616 % ||T1||/||T2|| : 2.7523 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 | 12 | | 0.651955 | | 3 2 | 1 1 | 7 | | -0.651955 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.104817 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.087467 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.104817 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.104817 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.087467 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.104817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.187977 Printed all double excitations greater than 0.068298 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.332017 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.332054 9.035647 Converged root to diff. -0.000037 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.033599463777392 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.0130 % Double Excitation Contribution : 17.9870 % ||T1||/||T2|| : 2.1353 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 | 12 | | 0.627597 | | 3 2 | 1 1 | 7 | | 0.627597 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.239272 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.110629 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.103310 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.103310 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.110629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.181122 Printed all double excitations greater than 0.084822 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 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= 0.407939 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3279870075 8.9249804777 2 0.3296738314 8.9708812905 3 0.3679389619 10.0121284580 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.037666401104829 @@ 4 2 -124.035979577222108 @@ 4 3 -123.997714446738286 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9034 % Double Excitation Contribution (+/-): 1.2973 % / 8.7993 % ||T1||/||T2|| : 2.9840 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 | 12 | | 0.657739 | | 3 2 | 1 1 | 7 | | -0.657739 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.223320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.189635 Printed all double excitations greater than 0.063550 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9240 % Double Excitation Contribution (+/-): 1.0263 % / 3.0497 % ||T1||/||T2|| : 4.8512 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 | 12 | | 0.678627 | | 3 2 | 1 1 | 7 | | 0.678627 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.053592 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | -0.046915 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | 0.046918 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.047439 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.047439 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.046915 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.046918 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.053592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.195882 Printed all double excitations greater than 0.040378 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.6195 % Double Excitation Contribution (+/-): 2.9610 % / 48.4195 % ||T1||/||T2|| : 0.9728 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 | 12 | | 0.483497 | | 3 2 | 1 1 | 7 | | -0.483497 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.146316 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.623823 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.157034 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.157034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.139455 Printed all double excitations greater than 0.143360 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= 0.367939 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328290 8.933232 2 0.329833 8.975218 3 0.368651 10.031510 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= 0.368651 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328292 8.933273 2 0.329838 8.975353 3 0.368640 10.031217 Converged root to diff. 0.000011 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.997012957099983 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1097 % Double Excitation Contribution (+/-): 1.2775 % / 8.6128 % ||T1||/||T2|| : 3.0184 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 | 12 | | 0.658518 | | 3 2 | 1 1 | 7 | | -0.658518 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.220291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.189852 Printed all double excitations greater than 0.062898 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9734 % Double Excitation Contribution (+/-): 1.0161 % / 3.0105 % ||T1||/||T2|| : 4.8821 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 | 12 | | 0.678827 | | 3 2 | 1 1 | 7 | | 0.678827 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.052990 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | -0.046619 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | 0.046649 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.046829 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.046829 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.046619 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.046649 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.052990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.195932 Printed all double excitations greater than 0.040133 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.1339 % Double Excitation Contribution (+/-): 2.9482 % / 48.9179 % ||T1||/||T2|| : 0.9633 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 | 12 | | 0.481103 | | 3 2 | 1 1 | 7 | | -0.481103 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.146142 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.627865 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.158145 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.158145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.138757 Printed all double excitations greater than 0.144036 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= 0.329838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328570 8.940845 2 0.329984 8.979322 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= 0.329984 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328571 8.940867 2 0.329985 8.979349 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.035668402884781 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2986 % Double Excitation Contribution (+/-): 1.2599 % / 8.4415 % ||T1||/||T2|| : 3.0509 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 | 12 | | 0.659232 | | 3 2 | 1 1 | 7 | | -0.659232 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.217482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.190051 Printed all double excitations greater than 0.062294 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0183 % Double Excitation Contribution (+/-): 1.0073 % / 2.9744 % ||T1||/||T2|| : 4.9107 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 | 12 | | 0.679013 | | 3 2 | 1 1 | 7 | | 0.679013 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.052456 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | -0.046364 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | 0.046373 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.046278 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.046278 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.046364 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.046373 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.052456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.195978 Printed all double excitations greater than 0.039908 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.328571 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328563 8.940647 Converged root to diff. 0.000008 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.037090667457647 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2986 % Double Excitation Contribution (+/-): 1.2599 % / 8.4415 % ||T1||/||T2|| : 3.0509 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 | 12 | | 0.659232 | | 3 2 | 1 1 | 7 | | -0.659232 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.217482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.190051 Printed all double excitations greater than 0.062294 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.0815130021 Total MP2 energy: -124.3402978152 Total CC2 energy: -124.3483743287 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3272284 | 8.90434 | 71818.342 | 93.56 | | ^1A1 | 2 | 0.3405141 | 9.26586 | 74734.213 | 91.94 | | ^1A1 | 3 | 0.4099953 | 11.15654 | 89983.557 | 95.50 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3086684 | 8.39929 | 67744.887 | 97.91 | | ^3A1 | 2 | 0.3185954 | 8.66942 | 69923.613 | 99.08 | | ^3A1 | 3 | 0.3205603 | 8.72289 | 70354.861 | 97.48 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2280473 | 6.20548 | 50050.600 | 96.93 | | ^1B1 | 2 | 0.4528580 | 12.32289 | 99390.835 | 93.04 | | ^1B1 | 3 | 0.4910733 | 13.36279 | 107778.141 | 93.76 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1147921 | 3.12365 | 25193.952 | 99.67 | | ^3B1 | 2 | 0.4127221 | 11.23074 | 90582.022 | 97.69 | | ^3B1 | 3 | 0.4665643 | 12.69586 | 102399.033 | 98.06 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2280473 | 6.20548 | 50050.600 | 96.93 | | ^1B2 | 2 | 0.4528580 | 12.32289 | 99390.835 | 93.04 | | ^1B2 | 3 | 0.4910733 | 13.36279 | 107778.141 | 93.76 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1147921 | 3.12365 | 25193.952 | 99.67 | | ^3B2 | 2 | 0.4127221 | 11.23074 | 90582.022 | 97.69 | | ^3B2 | 3 | 0.4665643 | 12.69586 | 102399.033 | 98.06 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3272266 | 8.90429 | 71817.932 | 91.63 | | ^1A2 | 2 | 0.3283584 | 8.93509 | 72066.339 | 92.34 | | ^1A2 | 3 | 0.7139895 | 19.42864 | 156702.590 | 90.95 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3205573 | 8.72281 | 70354.198 | 97.48 | | ^3A2 | 2 | 0.3271800 | 8.90302 | 71807.710 | 97.23 | | ^3A2 | 3 | 0.7154734 | 19.46902 | 157028.252 | 96.71 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.0211458807 2 ^1A1 -124.0078601979 3 ^1A1 -123.9383790730 1 ^3A1 -124.0397059094 2 ^3A1 -124.0297789016 3 ^3A1 -124.0278139907 1 ^1B1 -124.1203270143 2 ^1B1 -123.8955163611 3 ^1B1 -123.8573009807 1 ^3B1 -124.2335822362 2 ^3B1 -123.9356522628 3 ^3B1 -123.8818100021 1 ^1B2 -124.1203270143 2 ^1B2 -123.8955163611 3 ^1B2 -123.8573009807 1 ^3B2 -124.2335822362 2 ^3B2 -123.9356522628 3 ^3B2 -123.8818100021 1 ^1A2 -124.0211477524 2 ^1A2 -124.0200159267 3 ^1A2 -123.6343847857 1 ^3A2 -124.0278170114 2 ^3A2 -124.0211943257 3 ^3A2 -123.6329009628 Total SCF energy: -124.0815130021 Total RSTAR energy: -124.3483743287 Total CCSD energy: -124.3566791777 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3393637 | 9.23456 | 74481.717 | 91.20 | | ^1A1 | 2 | 0.3697789 | 10.06220 | 81157.087 | 94.05 | | ^1A1 | 3 | 0.4223859 | 11.49370 | 92702.982 | 86.25 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3208125 | 8.72975 | 70410.207 | 97.98 | | ^3A1 | 2 | 0.3251209 | 8.84699 | 71355.794 | 98.71 | | ^3A1 | 3 | 0.3340275 | 9.08935 | 73310.568 | 97.70 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2294726 | 6.24427 | 50363.407 | 94.59 | | ^1B1 | 2 | 0.4575173 | 12.44968 | 100413.436 | 88.33 | | ^1B1 | 3 | 0.4932997 | 13.42337 | 108266.761 | 92.04 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1236347 | 3.36427 | 27134.688 | 99.46 | | ^3B1 | 2 | 0.4194608 | 11.41411 | 92061.014 | 97.31 | | ^3B1 | 3 | 0.4667129 | 12.69990 | 102431.637 | 97.72 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2294726 | 6.24427 | 50363.407 | 94.59 | | ^1B2 | 2 | 0.4575173 | 12.44968 | 100413.436 | 88.33 | | ^1B2 | 3 | 0.4932997 | 13.42337 | 108266.761 | 92.04 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1236347 | 3.36427 | 27134.688 | 99.46 | | ^3B2 | 2 | 0.4194608 | 11.41411 | 92061.014 | 97.31 | | ^3B2 | 3 | 0.4667129 | 12.69990 | 102431.637 | 97.72 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3393610 | 9.23448 | 74481.139 | 88.53 | | ^1A2 | 2 | 0.3441895 | 9.36587 | 75540.873 | 93.23 | | ^1A2 | 3 | 0.4352130 | 11.84275 | 95518.214 | 8.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3340282 | 9.08937 | 73310.705 | 97.70 | | ^3A2 | 2 | 0.3367305 | 9.16290 | 73903.798 | 95.53 | | ^3A2 | 3 | 0.4079389 | 11.10058 | 89532.244 | 26.50 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.0173155012 2 ^1A1 -123.9869002788 3 ^1A1 -123.9342933084 1 ^3A1 -124.0358666659 2 ^3A1 -124.0315582565 3 ^3A1 -124.0226516502 1 ^1B1 -124.1272066070 2 ^1B1 -123.8991618968 3 ^1B1 -123.8633795150 1 ^3B1 -124.2330444403 2 ^3B1 -123.9372183310 3 ^3B1 -123.8899662926 1 ^1B2 -124.1272066070 2 ^1B2 -123.8991618968 3 ^1B2 -123.8633795150 1 ^3B2 -124.2330444403 2 ^3B2 -123.9372183310 3 ^3B2 -123.8899662926 1 ^1A2 -124.0173181331 2 ^1A2 -124.0124896311 3 ^1A2 -123.9214661687 1 ^3A2 -124.0226510230 2 ^3A2 -124.0199486922 3 ^3A2 -123.9487402552 Total SCF energy: -124.0815130021 Total RSTAR energy: -124.3566791777 Total CC3 energy: -124.3656534086 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3320579 | 9.03575 | 72878.279 | 86.50 | | ^1A1 | 2 | 0.3553537 | 9.66966 | 77991.112 | 89.41 | | ^1A1 | 3 | 0.4024675 | 10.95170 | 88331.411 | 15.11 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3171301 | 8.62955 | 69602.001 | 98.09 | | ^3A1 | 2 | 0.3201176 | 8.71084 | 70257.690 | 96.63 | | ^3A1 | 3 | 0.3299910 | 8.97951 | 72424.655 | 96.02 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2279723 | 6.20344 | 50034.143 | 93.82 | | ^1B1 | 2 | 0.4393612 | 11.95563 | 96428.645 | 72.65 | | ^1B1 | 3 | 0.4874779 | 13.26495 | 106989.021 | 78.42 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1243688 | 3.38425 | 27295.794 | 99.33 | | ^3B1 | 2 | 0.4072976 | 11.08313 | 89391.482 | 89.15 | | ^3B1 | 3 | 0.4438076 | 12.07662 | 97404.519 | 51.78 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2279723 | 6.20344 | 50034.143 | 93.82 | | ^1B2 | 2 | 0.4393612 | 11.95563 | 96428.645 | 72.65 | | ^1B2 | 3 | 0.4874779 | 13.26495 | 106989.021 | 78.42 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1243688 | 3.38425 | 27295.794 | 99.33 | | ^3B2 | 2 | 0.4072976 | 11.08313 | 89391.482 | 89.15 | | ^3B2 | 3 | 0.4438076 | 12.07662 | 97404.519 | 51.78 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3320539 | 9.03565 | 72877.416 | 82.01 | | ^1A2 | 2 | 0.3380185 | 9.19795 | 74186.490 | 88.34 | | ^1A2 | 3 | 0.4024678 | 10.95171 | 88331.466 | 9.09 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3285627 | 8.94065 | 72111.186 | 90.30 | | ^3A2 | 2 | 0.3299850 | 8.97935 | 72423.337 | 96.02 | | ^3A2 | 3 | 0.3686405 | 10.03122 | 80907.226 | 48.13 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.0335955340 2 ^1A1 -124.0102997537 3 ^1A1 -123.9631858852 1 ^3A1 -124.0485233570 2 ^3A1 -124.0455358166 3 ^3A1 -124.0356623962 1 ^1B1 -124.1376810778 2 ^1B1 -123.9262921681 3 ^1B1 -123.8781755581 1 ^3B1 -124.2412846200 2 ^3B1 -123.9583558441 3 ^3B1 -123.9218457620 1 ^1B2 -124.1376810778 2 ^1B2 -123.9262921681 3 ^1B2 -123.8781755581 1 ^3B2 -124.2412846200 2 ^3B2 -123.9583558441 3 ^3B2 -123.9218457620 1 ^1A2 -124.0335994638 2 ^1A2 -124.0276348852 3 ^1A2 -123.9631856310 1 ^3A2 -124.0370906675 2 ^3A2 -124.0356684029 3 ^3A2 -123.9970129571 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 991.323 149.689 Date and time (Linux) : Wed Oct 9 15:41:19 2019 Host name : nazare077.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 16 minutes 31 seconds Total wall time used in DALTON: 2 minutes 30 seconds Date and time (Linux) : Wed Oct 9 15:41:19 2019 Host name : nazare077.cluster