************************************************************************ *************** 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 15:33:29 2019 Host name : nazare078.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 2.800 ******************************************************************* *********** 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: 0.04 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 15:33:29 2019 Host name : nazare078.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -123.975530810 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 : 0.031 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 15:33:29 2019 Host name : nazare078.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 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 15:33:29 2019 Host name : nazare078.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster MP2 energy : -124.3460570764952138 Iter. 1: Coupled cluster CC2 energy : -124.3455146334018337 Iter. 2: Coupled cluster CC2 energy : -124.3510200912161281 Iter. 3: Coupled cluster CC2 energy : -124.3539272010138745 Iter. 4: Coupled cluster CC2 energy : -124.3541567829249885 Iter. 5: Coupled cluster CC2 energy : -124.3541451658725947 Iter. 6: Coupled cluster CC2 energy : -124.3541525499827145 Iter. 7: Coupled cluster CC2 energy : -124.3541577170900041 Iter. 8: Coupled cluster CC2 energy : -124.3541559764947237 Iter. 9: Coupled cluster CC2 energy : -124.3541558451136808 Iter. 10: Coupled cluster CC2 energy : -124.3541560224858671 Iter. 11: Coupled cluster CC2 energy : -124.3541560137895203 CC2 energy converged to within 0.10D-07 is -124.354156013790 Final 2-norm of the CC vector function: 9.72471881D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0815130021 Total MP2 energy: -124.3460570765 Total CC2 energy: -124.3541560138 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3902 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 56 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3271004397 8.9008557397 2 0.3403910940 9.2625128407 3 0.4097929960 11.1510346604 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.027055574097631 @@ 1 2 -124.013764919780940 @@ 1 3 -123.944363017800939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5549 % Double Excitation Contribution : 6.4451 % ||T1||/||T2|| : 3.8099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.672637 | | 3 3 | 1 1 | 61 | | 0.672637 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 4 | 56 36 | 1576 | 0.056518 | | 3 1 3 1 | 1 3 1 4 | 61 36 | 1866 | -0.056518 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.100282 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.100282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.193448 Printed all double excitations greater than 0.050774 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9358 % Double Excitation Contribution : 8.0642 % ||T1||/||T2|| : 3.3765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | -0.381738 | | 2 2 | 1 1 | 56 | | 0.602992 | | 3 3 | 1 1 | 61 | | 0.602992 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.092319 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.154285 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.092319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.191766 Printed all double excitations greater than 0.056795 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4933 % Double Excitation Contribution : 4.5067 % ||T1||/||T2|| : 4.6031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.853374 | | 2 2 | 1 1 | 56 | | 0.317659 | | 3 3 | 1 1 | 61 | | 0.317659 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.063867 | | 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.046541 | | 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.046541 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.052400 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.087575 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.052400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.195441 Printed all double excitations greater than 0.042458 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 56 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3085708185 8.3966390970 2 0.3185221752 8.6674292879 3 0.3204456921 8.7197708471 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.045585195332535 @@ 1 2 -124.035633838621592 @@ 1 3 -124.033710321655619 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9048 % Double Excitation Contribution (+/-): 1.1396 % / 0.9557 % ||T1||/||T2|| : 6.8357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | -0.319782 | | 2 2 | 1 1 | 56 | | 0.645342 | | 3 3 | 1 1 | 61 | | 0.645342 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.070512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.197894 Printed all double excitations greater than 0.028950 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0861 % Double Excitation Contribution (+/-): 0.3521 % / 0.5618 % ||T1||/||T2|| : 10.4125 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.858375 | | 1 1 | 3 5 | 47 | | -0.264455 | | 2 2 | 1 1 | 56 | | 0.289712 | | 3 3 | 1 1 | 61 | | 0.289712 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.019873 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.019873 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.032014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199084 Printed all double excitations greater than 0.019120 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4787 % Double Excitation Contribution (+/-): 0.7003 % / 1.8210 % ||T1||/||T2|| : 6.2179 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.685929 | | 3 3 | 1 1 | 61 | | -0.685929 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.084458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.197463 Printed all double excitations greater than 0.031757 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2276829627 6.1955685752 2 0.4524242116 12.3110890474 3 0.4910302472 13.3616127161 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.126473051122673 @@ 2 2 -123.901731802203614 @@ 2 3 -123.863125766559989 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9317 % Double Excitation Contribution : 3.0683 % ||T1||/||T2|| : 5.6206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.951420 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 5 3 | 23 27 | 1011 | 0.038893 | | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.054699 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.046926 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.050668 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.037294 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.045938 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.043026 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.045938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.196908 Printed all double excitations greater than 0.035033 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0308 % Double Excitation Contribution : 6.9692 % ||T1||/||T2|| : 3.6536 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 | 26 | | 0.200351 | | 2 1 | 1 4 | 16 | | 0.910658 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 5 3 | 23 27 | 1011 | -0.069905 | | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.096929 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.090349 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.077392 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.057379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.192905 Printed all double excitations greater than 0.052798 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7590 % Double Excitation Contribution : 6.2410 % ||T1||/||T2|| : 3.8759 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 | 26 | | 0.930234 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.121929 | | 2 1 1 1 | 2 1 3 5 | 12 45 | 1684 | 0.053892 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.099842 | | 1 1 2 1 | 2 11 1 4 | 27 44 | 1661 | -0.062922 | | 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | -0.061658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.193658 Printed all double excitations greater than 0.049964 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1147040999 3.1212573333 2 0.4124865731 11.2243306215 3 0.4665734335 12.6961089606 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.239451913873708 @@ 2 2 -123.941669440711237 @@ 2 3 -123.887582580309669 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6710 % Double Excitation Contribution (+/-): 0.0766 % / 0.2524 % ||T1||/||T2|| : 17.4056 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.963748 | | 2 1 | 2 5 | 22 | | -0.250373 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.013528 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.014989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199671 Printed all double excitations greater than 0.011472 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6925 % Double Excitation Contribution (+/-): 0.6809 % / 1.6267 % ||T1||/||T2|| : 6.5067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.950788 | | 2 1 | 2 4 | 17 | | -0.207870 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | 0.033525 | | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.049942 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.046209 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.049775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.197679 Printed all double excitations greater than 0.030381 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0619 % Double Excitation Contribution (+/-): 0.5337 % / 1.4043 % ||T1||/||T2|| : 7.1132 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 | 26 | | 0.957607 | | 1 2 | 3 1 | 28 | | -0.199699 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.055748 | | 2 1 1 1 | 2 1 3 5 | 12 45 | (-) 1684 | -0.027958 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.042920 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.049810 | | 1 1 2 1 | 2 11 1 4 | 27 44 | (-) 1661 | 0.031645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198052 Printed all double excitations greater than 0.027843 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2276829627 6.1955685752 2 0.4524242116 12.3110890474 3 0.4910302472 13.3616127161 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.126473051122673 @@ 3 2 -123.901731802203628 @@ 3 3 -123.863125766560003 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9317 % Double Excitation Contribution : 3.0683 % ||T1||/||T2|| : 5.6206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.951420 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 5 3 | 23 27 | 1011 | 0.038893 | | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.046926 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.054699 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.050668 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.037294 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.045938 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.043026 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.045938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.196908 Printed all double excitations greater than 0.035033 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0308 % Double Excitation Contribution : 6.9692 % ||T1||/||T2|| : 3.6536 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 | 28 | | 0.200351 | | 3 1 | 1 4 | 16 | | 0.910658 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 5 3 | 23 27 | 1011 | -0.069905 | | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.090349 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.096929 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.057379 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.077392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.192905 Printed all double excitations greater than 0.052798 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7590 % Double Excitation Contribution : 6.2410 % ||T1||/||T2|| : 3.8759 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 | 28 | | 0.930234 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 4 1 5 | 5 48 | 1791 | -0.062922 | | 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | -0.061658 | | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.099842 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.121929 | | 1 1 3 1 | 6 4 1 5 | 33 48 | 1819 | 0.053892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.193658 Printed all double excitations greater than 0.049964 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1147040999 3.1212573333 2 0.4124865731 11.2243306215 3 0.4665734335 12.6961089606 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.239451913873722 @@ 3 2 -123.941669440711237 @@ 3 3 -123.887582580309669 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6710 % Double Excitation Contribution (+/-): 0.0766 % / 0.2524 % ||T1||/||T2|| : 17.4056 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.963748 | | 3 1 | 2 5 | 22 | | -0.250373 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.013528 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.014989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199671 Printed all double excitations greater than 0.011472 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6925 % Double Excitation Contribution (+/-): 0.6809 % / 1.6267 % ||T1||/||T2|| : 6.5067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.950788 | | 3 1 | 2 4 | 17 | | -0.207870 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | 0.033525 | | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.049775 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.049942 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.046209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.197679 Printed all double excitations greater than 0.030381 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0619 % Double Excitation Contribution (+/-): 0.5337 % / 1.4043 % ||T1||/||T2|| : 7.1132 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 | 28 | | 0.957607 | | 1 3 | 3 1 | 30 | | -0.199699 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 4 1 5 | 5 48 | (-) 1791 | 0.031645 | | 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.049810 | | 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.055748 | | 1 1 3 1 | 6 4 1 5 | 33 48 | (-) 1819 | -0.027958 | | 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.042920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198052 Printed all double excitations greater than 0.027843 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no.801 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3271003560 8.9008534623 2 0.3282469109 8.9320528084 3 0.7138395460 19.4245621498 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.027055657792275 @@ 4 2 -124.025909102884214 @@ 4 3 -123.640316467813236 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6247 % Double Excitation Contribution : 8.3753 % ||T1||/||T2|| : 3.3075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.665662 | | 3 2 | 1 1 | 11 | | 0.665662 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.103219 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.095262 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.095262 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.103219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.191442 Printed all double excitations greater than 0.057880 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3383 % Double Excitation Contribution : 7.6617 % ||T1||/||T2|| : 3.4716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.668141 | | 3 2 | 1 1 | 11 | | 0.668141 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 2 3 4 | 6 35 | 2130 | -0.056103 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.091338 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.091338 | | 3 1 2 1 | 1 7 1 5 | 11 51 | 2455 | 0.056103 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.091338 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.091338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.192186 Printed all double excitations greater than 0.055360 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9444 % Double Excitation Contribution : 9.0556 % ||T1||/||T2|| : 3.1691 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 17 | | 0.662681 | | 3 2 | 2 1 | 12 | | 0.662681 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 1 5 1 4 | 11 38 | 2195 | -0.062411 | | 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | -0.102407 | | 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | -0.094760 | | 2 1 3 1 | 1 10 1 5 | 16 54 | 2520 | -0.062411 | | 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | -0.094760 | | 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | -0.102407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.190730 Printed all double excitations greater than 0.060185 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 16 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 0.3204426157 8.7196871333 2 0.3270426667 8.8992836561 3 0.7153235921 19.4649450997 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.033713398079627 @@ 4 2 -124.027113347107061 @@ 4 3 -123.638832421665711 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4787 % Double Excitation Contribution (+/-): 0.7003 % / 1.8211 % ||T1||/||T2|| : 6.2178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.685924 | | 3 2 | 1 1 | 11 | | 0.685924 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.044281 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.040179 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.040179 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.044281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.197463 Printed all double excitations greater than 0.031758 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2296 % Double Excitation Contribution (+/-): 0.7222 % / 2.0482 % ||T1||/||T2|| : 5.9242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.685711 | | 3 2 | 1 1 | 11 | | 0.685711 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.050917 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.042698 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.042698 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.050917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.197210 Printed all double excitations greater than 0.033289 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7088 % Double Excitation Contribution (+/-): 0.9958 % / 2.2955 % ||T1||/||T2|| : 5.4207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 17 | | 0.683674 | | 3 2 | 2 1 | 12 | | 0.683674 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | 0.038872 | | 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | 0.051624 | | 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | 0.047677 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | -0.038872 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | 0.047677 | | 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | 0.051624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.196681 Printed all double excitations greater than 0.036284 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -124.3541560137895203 Iter. 1: Coupled cluster CCSD energy : -124.3508362115709502 Iter. 2: Coupled cluster CCSD energy : -124.3590630160746997 Iter. 3: Coupled cluster CCSD energy : -124.3624390710490815 Iter. 4: Coupled cluster CCSD energy : -124.3620661436692387 Iter. 5: Coupled cluster CCSD energy : -124.3620643635722587 Iter. 6: Coupled cluster CCSD energy : -124.3619887705040270 Iter. 7: Coupled cluster CCSD energy : -124.3619756912471956 Iter. 8: Coupled cluster CCSD energy : -124.3619737549887532 Iter. 9: Coupled cluster CCSD energy : -124.3619746155922741 Iter. 10: Coupled cluster CCSD energy : -124.3619741960171865 Iter. 11: Coupled cluster CCSD energy : -124.3619743628997156 Iter. 12: Coupled cluster CCSD energy : -124.3619743200088266 Iter. 13: Coupled cluster CCSD energy : -124.3619743037846916 Iter. 14: Coupled cluster CCSD energy : -124.3619742921444526 Iter. 15: Coupled cluster CCSD energy : -124.3619742904244276 CCSD energy converged to within 0.10D-07 is -124.361974290424 Final 2-norm of the CC vector function: 2.68481727D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0815130021 Total RSTAR energy: -124.3541560138 Total CCSD energy: -124.3619742904 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3902 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3393717082 9.2347739422 2 0.3697070147 10.0602396208 3 0.4223490822 11.4927031470 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.022602582209487 @@ 1 2 -123.992267275774253 @@ 1 3 -123.939625208203822 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2515 % Double Excitation Contribution : 8.7485 % ||T1||/||T2|| : 3.2296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.663633 | | 3 3 | 1 1 | 61 | | 0.663633 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.061859 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.061859 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.073137 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.073137 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.097164 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.097164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.191051 Printed all double excitations greater than 0.059156 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0678 % Double Excitation Contribution : 5.9322 % ||T1||/||T2|| : 3.9821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | -0.628352 | | 2 2 | 1 1 | 56 | | 0.498883 | | 3 3 | 1 1 | 61 | | 0.498883 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.053044 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.061489 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.061489 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.052787 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.078194 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.052787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.193977 Printed all double excitations greater than 0.048712 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.3686 % Double Excitation Contribution : 13.6314 % ||T1||/||T2|| : 2.5171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.616985 | | 2 2 | 1 1 | 56 | | 0.467059 | | 3 3 | 1 1 | 61 | | 0.467059 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.074076 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.176393 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.104271 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.176393 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.104271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.185869 Printed all double excitations greater than 0.073842 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3207580427 8.7282703388 2 0.3249897309 8.8434204328 3 0.3339927694 9.0884055718 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.041216247708476 @@ 1 2 -124.036984559487209 @@ 1 3 -124.027981521014198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9843 % Double Excitation Contribution (+/-): 0.9189 % / 1.0968 % ||T1||/||T2|| : 6.9722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | -0.239244 | | 2 2 | 1 1 | 56 | | 0.663159 | | 3 3 | 1 1 | 61 | | 0.663159 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.037376 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.037376 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.046620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.197974 Printed all double excitations greater than 0.028395 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7020 % Double Excitation Contribution (+/-): 0.2394 % / 1.0586 % ||T1||/||T2|| : 8.7203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.854118 | | 1 1 | 3 5 | 47 | | -0.266707 | | 2 2 | 1 1 | 56 | | 0.289358 | | 3 3 | 1 1 | 61 | | 0.289358 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.024759 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.031616 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.031616 | | 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.022806 | | 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.022806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198698 Printed all double excitations greater than 0.022786 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7057 % Double Excitation Contribution (+/-): 0.6242 % / 1.6701 % ||T1||/||T2|| : 6.5259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.686251 | | 3 3 | 1 1 | 61 | | -0.686251 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.034696 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.033023 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.034696 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.033023 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.058303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.197692 Printed all double excitations greater than 0.030294 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2290910183 6.2338837168 2 0.4573178944 12.4442529297 3 0.4933374270 13.4243942712 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.132883272168456 @@ 2 2 -123.904656396058527 @@ 2 3 -123.868636863426573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6195 % Double Excitation Contribution : 5.3805 % ||T1||/||T2|| : 4.1935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.940494 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.105413 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.072679 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.064888 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.056325 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.194545 Printed all double excitations greater than 0.046392 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4251 % Double Excitation Contribution : 11.5749 % ||T1||/||T2|| : 2.7639 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 | 26 | | 0.255622 | | 2 1 | 1 4 | 16 | | 0.877177 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.126689 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.074420 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.083040 | | 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | 0.071486 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.153378 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.080980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.188069 Printed all double excitations greater than 0.068044 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0656 % Double Excitation Contribution : 7.9344 % ||T1||/||T2|| : 3.4064 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 | 26 | | 0.900524 | | 1 2 | 3 1 | 28 | | -0.201334 | | 2 1 | 1 4 | 16 | | -0.216666 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.094664 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.069616 | | 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | -0.105545 | | 4 1 3 1 | 2 11 1 4 | 38 44 | 1672 | 0.070569 | | 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.078917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.191902 Printed all double excitations greater than 0.056336 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1234039152 3.3579913507 2 0.4193578838 11.4113084973 3 0.4668070309 12.7024654694 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.238570375179876 @@ 2 2 -123.942616406635750 @@ 2 3 -123.895167259536962 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4617 % Double Excitation Contribution (+/-): 0.0734 % / 0.4649 % ||T1||/||T2|| : 13.5929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.962654 | | 2 1 | 2 5 | 22 | | -0.251018 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.024015 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.021009 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.020051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.199461 Printed all double excitations greater than 0.014674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3248 % Double Excitation Contribution (+/-): 0.5292 % / 2.1460 % ||T1||/||T2|| : 6.0316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.945230 | | 2 1 | 2 4 | 17 | | -0.210592 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.034240 | | 2 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | 0.037504 | | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.040178 | | 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | 0.049217 | | 1 1 2 1 | 9 5 1 3 | 34 27 | (-) 1022 | -0.040835 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.040503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.197307 Printed all double excitations greater than 0.032712 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7335 % Double Excitation Contribution (+/-): 0.3304 % / 1.9360 % ||T1||/||T2|| : 6.5667 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 | 26 | | 0.945554 | | 1 2 | 3 1 | 28 | | -0.230761 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.034818 | | 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.046021 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.037704 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.032579 | | 1 1 2 1 | 11 11 1 4 | 36 44 | (-) 1670 | 0.043362 | | 4 1 3 1 | 2 11 1 4 | 38 44 | (-) 1672 | -0.034007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.197721 Printed all double excitations greater than 0.030110 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2290910183 6.2338837168 2 0.4573178944 12.4442529297 3 0.4933374270 13.4243942712 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.132883272168456 @@ 3 2 -123.904656396058527 @@ 3 3 -123.868636863426573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6195 % Double Excitation Contribution : 5.3805 % ||T1||/||T2|| : 4.1935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.940494 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.105413 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.072679 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.064888 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.056325 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.194545 Printed all double excitations greater than 0.046392 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4251 % Double Excitation Contribution : 11.5749 % ||T1||/||T2|| : 2.7639 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 | 28 | | 0.255622 | | 3 1 | 1 4 | 16 | | 0.877177 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.126689 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.074420 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.080980 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.083040 | | 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | 0.071486 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.153378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.188069 Printed all double excitations greater than 0.068044 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0656 % Double Excitation Contribution : 7.9344 % ||T1||/||T2|| : 3.4064 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 | 28 | | 0.900524 | | 1 3 | 3 1 | 30 | | -0.201334 | | 3 1 | 1 4 | 16 | | -0.216666 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | -0.105545 | | 3 1 1 1 | 1 4 4 5 | 16 48 | 1802 | 0.070569 | | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.069616 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.094664 | | 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | 0.078917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.191902 Printed all double excitations greater than 0.056336 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1234039152 3.3579913507 2 0.4193578838 11.4113084973 3 0.4668070309 12.7024654694 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.238570375179876 @@ 3 2 -123.942616406635750 @@ 3 3 -123.895167259536962 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4617 % Double Excitation Contribution (+/-): 0.0734 % / 0.4649 % ||T1||/||T2|| : 13.5929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.962654 | | 3 1 | 2 5 | 22 | | -0.251018 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.024015 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.021009 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.020051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.199461 Printed all double excitations greater than 0.014674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3248 % Double Excitation Contribution (+/-): 0.5292 % / 2.1460 % ||T1||/||T2|| : 6.0316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.945230 | | 3 1 | 2 4 | 17 | | -0.210592 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.034240 | | 3 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | 0.037504 | | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.040178 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.040503 | | 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | 0.049217 | | 1 1 3 1 | 7 5 1 3 | 34 27 | (-) 1022 | -0.040835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.197307 Printed all double excitations greater than 0.032712 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7335 % Double Excitation Contribution (+/-): 0.3304 % / 1.9360 % ||T1||/||T2|| : 6.5667 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 | 28 | | 0.945554 | | 1 3 | 3 1 | 30 | | -0.230761 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.034818 | | 3 1 1 1 | 4 4 3 5 | 14 48 | (-) 1800 | 0.043362 | | 3 1 1 1 | 1 4 4 5 | 16 48 | (-) 1802 | -0.034007 | | 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.037704 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.032579 | | 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.046021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.197721 Printed all double excitations greater than 0.030110 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3393698931 9.2347245511 2 0.3441622047 9.3651299818 3 0.4355532071 11.8520056619 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.022604397300540 @@ 4 2 -124.017812085753732 @@ 4 3 -123.926421083338141 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5937 % Double Excitation Contribution : 11.4063 % ||T1||/||T2|| : 2.7870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.653898 | | 3 2 | 1 1 | 11 | | 0.653898 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.191490 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.075829 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.068299 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.068299 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.075829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.188248 Printed all double excitations greater than 0.067546 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2415 % Double Excitation Contribution : 6.7585 % ||T1||/||T2|| : 3.7143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.671205 | | 3 2 | 1 1 | 11 | | 0.671205 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.066222 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.063021 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.066222 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.066222 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.063021 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.066222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.193123 Printed all double excitations greater than 0.051994 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.9486 % Double Excitation Contribution : 92.0514 % ||T1||/||T2|| : 0.2939 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.147751 | | 3 2 | 1 1 | 11 | | 0.147751 | | 4 1 | 1 5 | 9 | | 0.185339 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.896788 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.219191 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.219191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.056386 Printed all double excitations greater than 0.191887 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3339934323 9.0884236108 2 0.3367432535 9.1632500503 3 0.4081776360 11.1070784793 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.027980858090913 @@ 4 2 -124.025231036953684 @@ 4 3 -123.953796654416152 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7058 % Double Excitation Contribution (+/-): 0.6241 % / 1.6701 % ||T1||/||T2|| : 6.5260 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.686253 | | 3 2 | 1 1 | 11 | | 0.686253 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.032055 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | -0.034693 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | 0.033027 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.034693 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.033027 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.032055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.197692 Printed all double excitations greater than 0.030293 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5636 % Double Excitation Contribution (+/-): 0.6736 % / 3.7628 % ||T1||/||T2|| : 4.6412 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.679481 | | 3 2 | 1 1 | 11 | | 0.679481 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.128200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.195513 Printed all double excitations greater than 0.042126 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.2906 % Double Excitation Contribution (+/-): 1.8599 % / 71.8495 % ||T1||/||T2|| : 0.5972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.356570 | | 3 2 | 1 1 | 11 | | 0.356570 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.785411 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.204473 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.204473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.102549 Printed all double excitations greater than 0.171708 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -124.3619742904244276 Iter. 1: Coupled cluster CC3 energy : -124.3708308521762120 Iter. 2: Coupled cluster CC3 energy : -124.3701230934292141 Iter. 3: Coupled cluster CC3 energy : -124.3708599219166473 Iter. 4: Coupled cluster CC3 energy : -124.3710484028524519 Iter. 5: Coupled cluster CC3 energy : -124.3710565148932403 Iter. 6: Coupled cluster CC3 energy : -124.3710466136581800 Iter. 7: Coupled cluster CC3 energy : -124.3710472127692128 Iter. 8: Coupled cluster CC3 energy : -124.3710469396517482 Iter. 9: Coupled cluster CC3 energy : -124.3710469537813879 Iter. 10: Coupled cluster CC3 energy : -124.3710469389093163 Iter. 11: Coupled cluster CC3 energy : -124.3710469107468413 Iter. 12: Coupled cluster CC3 energy : -124.3710469061848585 CC3 energy converged to within 0.10D-07 is -124.371046906185 Final 2-norm of the CC vector function: 1.19450370D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0815130021 Total RSTAR energy: -124.3619742904 Total CC3 energy: -124.3710469062 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3902 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.422349 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3313886347 9.0175434629 2 0.3544613718 9.6453845764 3 0.4015042001 10.9254850497 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.039658271437389 @@ 1 2 -124.016585534357660 @@ 1 3 -123.969542706125608 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1537 % Double Excitation Contribution : 13.8463 % ||T1||/||T2|| : 2.4944 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.643120 | | 3 3 | 1 1 | 61 | | 0.643120 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.087820 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.087820 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.112111 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.112111 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.125376 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.125376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.185638 Printed all double excitations greater than 0.074421 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1431 % Double Excitation Contribution : 10.8569 % ||T1||/||T2|| : 2.8654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | -0.613505 | | 2 2 | 1 1 | 56 | | 0.482980 | | 3 3 | 1 1 | 61 | | 0.482980 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.089841 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.089841 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.089889 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.155992 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.089889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.188831 Printed all double excitations greater than 0.065899 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.2359 % Double Excitation Contribution : 84.7641 % ||T1||/||T2|| : 0.4240 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 5 | 48 | | -0.206769 | | 2 2 | 1 1 | 56 | | -0.229166 | | 3 3 | 1 1 | 61 | | 0.229166 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.571762 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.267451 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.571762 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.267451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.078066 Printed all double excitations greater than 0.184135 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= 0.401504 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331532 9.021433 2 0.354719 9.652391 3 0.401819 10.934052 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= 0.401819 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331531 9.021424 2 0.354717 9.652333 3 0.401814 10.933926 Converged root to diff. 0.000005 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.969232517618181 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.2265 % Double Excitation Contribution : 13.7735 % ||T1||/||T2|| : 2.5021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.643410 | | 3 3 | 1 1 | 61 | | 0.643410 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.087536 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.087536 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.111568 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.111568 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.124977 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.124977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.185716 Printed all double excitations greater than 0.074225 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2308 % Double Excitation Contribution : 10.7692 % ||T1||/||T2|| : 2.8785 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | -0.613409 | | 2 2 | 1 1 | 56 | | 0.483502 | | 3 3 | 1 1 | 61 | | 0.483502 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.089485 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.089485 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.089333 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.154668 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.089333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.188924 Printed all double excitations greater than 0.065633 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.2217 % Double Excitation Contribution : 84.7783 % ||T1||/||T2|| : 0.4237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 5 | 48 | | -0.207086 | | 2 2 | 1 1 | 56 | | -0.228893 | | 3 3 | 1 1 | 61 | | 0.228893 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.571951 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.267648 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.571951 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.267648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.078030 Printed all double excitations greater than 0.184150 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= 0.354717 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331843 9.029920 2 0.355263 9.667210 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= 0.355263 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331843 9.029912 2 0.355260 9.667120 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 -124.015786789937849 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.3861 % Double Excitation Contribution : 13.6139 % ||T1||/||T2|| : 2.5190 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.644048 | | 3 3 | 1 1 | 61 | | 0.644048 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.086811 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.086811 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.110431 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.110431 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.124116 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.124116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.185888 Printed all double excitations greater than 0.073794 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4255 % Double Excitation Contribution : 10.5745 % ||T1||/||T2|| : 2.9080 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | -0.613793 | | 2 2 | 1 1 | 56 | | 0.484284 | | 3 3 | 1 1 | 61 | | 0.484284 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.088666 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.088666 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.088061 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.151789 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.088061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.189130 Printed all double excitations greater than 0.065037 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.331843 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331991 9.033931 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.331991 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331991 9.033929 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 -124.039056101618911 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4525 % Double Excitation Contribution : 13.5475 % ||T1||/||T2|| : 2.5261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.644319 | | 3 3 | 1 1 | 61 | | 0.644319 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.086476 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.086476 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.109894 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.109894 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.123868 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.123868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.185960 Printed all double excitations greater than 0.073614 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.333993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3169471061 8.6245694781 2 0.3200002744 8.7076504142 3 0.3299378901 8.9780666923 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.054099800092672 @@ 1 2 -124.051046631777311 @@ 1 3 -124.041109016109246 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1311 % Double Excitation Contribution (+/-): 0.9097 % / 0.9592 % ||T1||/||T2|| : 7.2462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | -0.791149 | | 1 1 | 3 5 | 47 | | 0.236914 | | 2 2 | 1 1 | 56 | | 0.375455 | | 3 3 | 1 1 | 61 | | 0.375455 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.042940 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.042940 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.048101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198122 Printed all double excitations greater than 0.027341 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5858 % Double Excitation Contribution (+/-): 1.4417 % / 1.9725 % ||T1||/||T2|| : 5.3187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.422375 | | 2 2 | 1 1 | 56 | | 0.605254 | | 3 3 | 1 1 | 61 | | 0.605254 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.053047 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.053047 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.078305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.196556 Printed all double excitations greater than 0.036955 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0155 % Double Excitation Contribution (+/-): 1.0068 % / 2.9777 % ||T1||/||T2|| : 4.9089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.678970 | | 3 3 | 1 1 | 61 | | -0.678970 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.046336 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.046327 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.046336 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.046327 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.098937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.195975 Printed all double excitations greater than 0.039923 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= 0.329938 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316960 8.624911 2 0.320014 8.708036 3 0.329956 8.978558 Converged root to diff. -0.000018 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.041090964343681 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1307 % Double Excitation Contribution (+/-): 0.9100 % / 0.9592 % ||T1||/||T2|| : 7.2455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | -0.790805 | | 1 1 | 3 5 | 47 | | 0.236809 | | 2 2 | 1 1 | 56 | | 0.375834 | | 3 3 | 1 1 | 61 | | 0.375834 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.042949 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.042949 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.048102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198122 Printed all double excitations greater than 0.027344 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5895 % Double Excitation Contribution (+/-): 1.4391 % / 1.9714 % ||T1||/||T2|| : 5.3218 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.422677 | | 2 2 | 1 1 | 56 | | 0.605157 | | 3 3 | 1 1 | 61 | | 0.605157 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.053030 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.053030 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.078205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.196560 Printed all double excitations greater than 0.036935 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0196 % Double Excitation Contribution (+/-): 1.0059 % / 2.9745 % ||T1||/||T2|| : 4.9115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.678985 | | 3 3 | 1 1 | 61 | | -0.678985 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.046315 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.046308 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.046315 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.046308 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.098836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.195979 Printed all double excitations greater than 0.039902 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= 0.320014 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317005 8.626135 2 0.320038 8.708684 Converged root to diff. -0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.051008653278075 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1258 % Double Excitation Contribution (+/-): 0.9148 % / 0.9595 % ||T1||/||T2|| : 7.2357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | -0.788428 | | 1 1 | 3 5 | 47 | | 0.236091 | | 2 2 | 1 1 | 56 | | 0.378422 | | 3 3 | 1 1 | 61 | | 0.378422 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.043031 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.043031 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.048272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198117 Printed all double excitations greater than 0.027380 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6069 % Double Excitation Contribution (+/-): 1.4250 % / 1.9681 % ||T1||/||T2|| : 5.3359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.427023 | | 2 2 | 1 1 | 56 | | 0.603614 | | 3 3 | 1 1 | 61 | | 0.603614 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.052979 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.052979 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.077732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.196578 Printed all double excitations greater than 0.036841 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.317005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317006 8.626160 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.054041347931317 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1258 % Double Excitation Contribution (+/-): 0.9148 % / 0.9595 % ||T1||/||T2|| : 7.2357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | -0.788428 | | 1 1 | 3 5 | 47 | | 0.236091 | | 2 2 | 1 1 | 56 | | 0.378422 | | 3 3 | 1 1 | 61 | | 0.378422 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.043031 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.043031 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.048272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198117 Printed all double excitations greater than 0.027380 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.493337 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2268119939 6.1718683097 2 0.4382815237 11.9262469322 3 0.4874363530 13.2638178801 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.144234912274655 @@ 2 2 -123.932765382533404 @@ 2 3 -123.883610553157297 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7211 % Double Excitation Contribution : 6.2789 % ||T1||/||T2|| : 3.8635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.938715 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.062567 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.051963 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.112160 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.075925 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.065552 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.057557 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.065552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.193619 Printed all double excitations greater than 0.050115 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.9444 % Double Excitation Contribution : 28.0556 % ||T1||/||T2|| : 1.6014 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 | 26 | | 0.173224 | | 2 1 | 1 4 | 16 | | 0.803190 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.122621 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.114959 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.327897 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.192693 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.162093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9350 Printed all single excitations greater than 0.169640 Printed all double excitations greater than 0.105935 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.2361 % Double Excitation Contribution : 21.7639 % ||T1||/||T2|| : 1.8960 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 | 26 | | 0.835785 | | 1 2 | 3 1 | 28 | | -0.210651 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.131054 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.108693 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.111574 | | 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | -0.146718 | | 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.276081 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.094959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.176902 Printed all double excitations greater than 0.093304 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= 0.487436 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226831 6.172381 2 0.438378 11.928875 3 0.487482 13.265066 Converged root to diff. -0.000046 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.883564669700064 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7238 % Double Excitation Contribution : 6.2762 % ||T1||/||T2|| : 3.8644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.938722 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.062504 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.051902 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.112156 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.075930 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.065548 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.057552 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.065548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.193622 Printed all double excitations greater than 0.050105 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.0265 % Double Excitation Contribution : 27.9735 % ||T1||/||T2|| : 1.6046 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 | 26 | | 0.173568 | | 2 1 | 1 4 | 16 | | 0.803598 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.122709 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.114868 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.327249 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.192156 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.161749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9351 Printed all single excitations greater than 0.169737 Printed all double excitations greater than 0.105780 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.3421 % Double Excitation Contribution : 21.6579 % ||T1||/||T2|| : 1.9019 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 | 26 | | 0.836285 | | 1 2 | 3 1 | 28 | | -0.210724 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.130960 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.108565 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.111049 | | 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | -0.146571 | | 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.274894 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.094528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.177022 Printed all double excitations greater than 0.093076 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= 0.438378 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226982 6.176483 2 0.439142 11.949654 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= 0.439142 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226980 6.176427 2 0.439131 11.949349 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 -123.931916388453544 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7481 % Double Excitation Contribution : 6.2519 % ||T1||/||T2|| : 3.8724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.938787 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.061960 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.051331 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.112067 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.075912 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.065537 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.057524 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.065537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.193647 Printed all double excitations greater than 0.050008 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.6932 % Double Excitation Contribution : 27.3068 % ||T1||/||T2|| : 1.6316 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 | 26 | | 0.176330 | | 2 1 | 1 4 | 16 | | 0.806908 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.124161 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.114359 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.321641 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.187826 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.158622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9352 Printed all single excitations greater than 0.170521 Printed all double excitations greater than 0.104512 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.226980 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227558 6.192160 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.227558 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227556 6.192125 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 -124.143490475911918 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8402 % Double Excitation Contribution : 6.1598 % ||T1||/||T2|| : 3.9031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.939030 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.059971 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.111663 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.075785 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.065492 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.057419 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.065492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.193742 Printed all double excitations greater than 0.049638 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.466807 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1236291391 3.3641200035 2 0.4060739288 11.0498336951 3 0.4426184757 12.0442614009 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.247417767090226 @@ 2 2 -123.964972977351465 @@ 2 3 -123.928428430476416 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3019 % Double Excitation Contribution (+/-): 0.1014 % / 0.5967 % ||T1||/||T2|| : 11.9265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.963663 | | 2 1 | 2 5 | 22 | | -0.243955 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.016756 | | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.027423 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.021912 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.021719 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.021050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199301 Printed all double excitations greater than 0.016711 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9339 % Double Excitation Contribution (+/-): 3.0993 % / 8.9668 % ||T1||/||T2|| : 2.6996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.904383 | | 2 1 | 2 4 | 17 | | -0.203698 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.147512 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.168629 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.171210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.187546 Printed all double excitations greater than 0.069473 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.5876 % Double Excitation Contribution (+/-): 12.9709 % / 34.4415 % ||T1||/||T2|| : 1.0532 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 | 26 | | -0.366991 | | 2 1 | 1 4 | 16 | | 0.575935 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.157265 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.329062 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.253683 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.427049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9199 Printed all single excitations greater than 0.145035 Printed all double excitations greater than 0.137713 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= 0.442618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123671 3.365258 2 0.406528 11.062184 3 0.443569 12.070117 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= 0.443569 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123670 3.365230 2 0.406521 11.061987 3 0.443538 12.069277 Converged root to diff. 0.000031 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.927509141186960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3037 % Double Excitation Contribution (+/-): 0.1010 % / 0.5952 % ||T1||/||T2|| : 11.9424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.963656 | | 2 1 | 2 5 | 22 | | -0.244021 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.027420 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.021904 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.021714 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.020964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199303 Printed all double excitations greater than 0.016689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4168 % Double Excitation Contribution (+/-): 2.9515 % / 8.6317 % ||T1||/||T2|| : 2.7628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.906883 | | 2 1 | 2 4 | 17 | | -0.204307 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.142909 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.164342 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.166315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.188060 Printed all double excitations greater than 0.068068 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.7496 % Double Excitation Contribution (+/-): 13.1861 % / 35.0643 % ||T1||/||T2|| : 1.0356 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 | 26 | | -0.380092 | | 2 1 | 1 4 | 16 | | 0.560148 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.158837 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.332220 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.257003 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.431458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9198 Printed all single excitations greater than 0.143874 Printed all double excitations greater than 0.138925 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= 0.406521 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123731 3.366891 2 0.407151 11.079135 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= 0.407151 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123730 3.366876 2 0.407151 11.079137 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 -123.963896086410230 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3065 % Double Excitation Contribution (+/-): 0.1005 % / 0.5929 % ||T1||/||T2|| : 11.9668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.963632 | | 2 1 | 2 5 | 22 | | -0.244172 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.027400 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.021889 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.021702 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.020838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199305 Printed all double excitations greater than 0.016655 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1057 % Double Excitation Contribution (+/-): 2.7419 % / 8.1524 % ||T1||/||T2|| : 2.8599 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.910389 | | 2 1 | 2 4 | 17 | | -0.205208 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.136132 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.157934 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.158976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.188792 Printed all double excitations greater than 0.066013 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.123730 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124131 3.377788 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.124131 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124131 3.377781 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 -124.246915738114168 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3262 % Double Excitation Contribution (+/-): 0.0969 % / 0.5769 % ||T1||/||T2|| : 12.1409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.963508 | | 2 1 | 2 5 | 22 | | -0.245030 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.027179 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.021834 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.021601 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.019957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199325 Printed all double excitations greater than 0.016418 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.493337 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2268119939 6.1718683097 2 0.4382815237 11.9262469322 3 0.4874363530 13.2638178801 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.144234912274655 @@ 3 2 -123.932765382533404 @@ 3 3 -123.883610553157297 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7211 % Double Excitation Contribution : 6.2789 % ||T1||/||T2|| : 3.8635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.938715 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.051963 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.062567 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.112160 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.075925 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.065552 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.057557 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.065552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.193619 Printed all double excitations greater than 0.050115 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.9444 % Double Excitation Contribution : 28.0556 % ||T1||/||T2|| : 1.6014 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 | 28 | | 0.173224 | | 3 1 | 1 4 | 16 | | 0.803190 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.122621 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.192693 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.114959 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.327897 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.162093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9350 Printed all single excitations greater than 0.169640 Printed all double excitations greater than 0.105935 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.2361 % Double Excitation Contribution : 21.7639 % ||T1||/||T2|| : 1.8960 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 | 28 | | 0.835785 | | 1 3 | 3 1 | 30 | | -0.210651 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | -0.146718 | | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.108693 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.111574 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.131054 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.094959 | | 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | 0.276081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.176902 Printed all double excitations greater than 0.093304 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= 0.487436 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226831 6.172381 2 0.438378 11.928875 3 0.487482 13.265066 Converged root to diff. -0.000046 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.883564669700064 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7238 % Double Excitation Contribution : 6.2762 % ||T1||/||T2|| : 3.8644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.938722 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.051902 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.062504 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.112156 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.075930 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.065548 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.057552 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.065548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.193622 Printed all double excitations greater than 0.050105 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.0265 % Double Excitation Contribution : 27.9735 % ||T1||/||T2|| : 1.6046 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 | 28 | | 0.173568 | | 3 1 | 1 4 | 16 | | 0.803598 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.122709 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.192156 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.114868 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.327249 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.161749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9351 Printed all single excitations greater than 0.169737 Printed all double excitations greater than 0.105780 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.3421 % Double Excitation Contribution : 21.6579 % ||T1||/||T2|| : 1.9019 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 | 28 | | 0.836285 | | 1 3 | 3 1 | 30 | | -0.210724 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | -0.146571 | | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.108565 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.111049 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.130960 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.094528 | | 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | 0.274894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.177022 Printed all double excitations greater than 0.093076 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= 0.438378 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226982 6.176483 2 0.439142 11.949654 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= 0.439142 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226980 6.176427 2 0.439131 11.949349 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 -123.931916388453544 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7481 % Double Excitation Contribution : 6.2519 % ||T1||/||T2|| : 3.8724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.938787 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.051331 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.061960 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.112067 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.075912 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.065537 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.057524 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.065537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.193647 Printed all double excitations greater than 0.050008 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.6932 % Double Excitation Contribution : 27.3068 % ||T1||/||T2|| : 1.6316 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 | 28 | | 0.176330 | | 3 1 | 1 4 | 16 | | 0.806908 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.124161 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.187826 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.114359 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.321641 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.158622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9352 Printed all single excitations greater than 0.170521 Printed all double excitations greater than 0.104512 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.226980 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227558 6.192160 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.227558 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227556 6.192125 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 -124.143490475911918 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8402 % Double Excitation Contribution : 6.1598 % ||T1||/||T2|| : 3.9031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.939030 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.059971 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.111663 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.075785 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.065492 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.057419 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.065492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.193742 Printed all double excitations greater than 0.049638 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.466807 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1236291391 3.3641200035 2 0.4060739288 11.0498336951 3 0.4426184757 12.0442614009 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.247417767090241 @@ 3 2 -123.964972977351465 @@ 3 3 -123.928428430476416 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3019 % Double Excitation Contribution (+/-): 0.1014 % / 0.5967 % ||T1||/||T2|| : 11.9265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.963663 | | 3 1 | 2 5 | 22 | | -0.243955 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.016756 | | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.027423 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.021912 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.021719 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.021050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199301 Printed all double excitations greater than 0.016711 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9339 % Double Excitation Contribution (+/-): 3.0993 % / 8.9668 % ||T1||/||T2|| : 2.6996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.904383 | | 3 1 | 2 4 | 17 | | -0.203698 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.168629 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.147512 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.171210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.187546 Printed all double excitations greater than 0.069473 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.5876 % Double Excitation Contribution (+/-): 12.9709 % / 34.4415 % ||T1||/||T2|| : 1.0532 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 | 28 | | -0.366991 | | 3 1 | 1 4 | 16 | | 0.575935 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.253683 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.157265 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.329062 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.427049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9199 Printed all single excitations greater than 0.145035 Printed all double excitations greater than 0.137713 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= 0.442618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123671 3.365258 2 0.406528 11.062184 3 0.443569 12.070117 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= 0.443569 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123670 3.365230 2 0.406521 11.061987 3 0.443538 12.069277 Converged root to diff. 0.000031 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.927509141186960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3037 % Double Excitation Contribution (+/-): 0.1010 % / 0.5952 % ||T1||/||T2|| : 11.9424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.963656 | | 3 1 | 2 5 | 22 | | -0.244021 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.027420 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.021904 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.021714 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.020964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199303 Printed all double excitations greater than 0.016689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4168 % Double Excitation Contribution (+/-): 2.9515 % / 8.6317 % ||T1||/||T2|| : 2.7628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.906883 | | 3 1 | 2 4 | 17 | | -0.204307 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.164342 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.142909 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.166315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.188060 Printed all double excitations greater than 0.068068 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.7496 % Double Excitation Contribution (+/-): 13.1861 % / 35.0643 % ||T1||/||T2|| : 1.0356 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 | 28 | | -0.380092 | | 3 1 | 1 4 | 16 | | 0.560148 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.257003 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.158837 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.332220 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.431458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9198 Printed all single excitations greater than 0.143874 Printed all double excitations greater than 0.138925 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= 0.406521 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123731 3.366891 2 0.407151 11.079135 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= 0.407151 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123730 3.366876 2 0.407151 11.079137 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 -123.963896086410230 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3065 % Double Excitation Contribution (+/-): 0.1005 % / 0.5929 % ||T1||/||T2|| : 11.9668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.963632 | | 3 1 | 2 5 | 22 | | -0.244172 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.027400 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.021889 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.021702 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.020838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199305 Printed all double excitations greater than 0.016655 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1057 % Double Excitation Contribution (+/-): 2.7419 % / 8.1524 % ||T1||/||T2|| : 2.8599 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.910389 | | 3 1 | 2 4 | 17 | | -0.205208 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.157934 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.136132 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.158976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.188792 Printed all double excitations greater than 0.066013 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.123730 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124131 3.377788 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.124131 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124131 3.377781 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 -124.246915738114183 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3262 % Double Excitation Contribution (+/-): 0.0969 % / 0.5769 % ||T1||/||T2|| : 12.1409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.963508 | | 3 1 | 2 5 | 22 | | -0.245030 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.027179 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.021834 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.021601 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.019957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199325 Printed all double excitations greater than 0.016418 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.435553 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3312943336 9.0149773995 2 0.3374380678 9.1821569105 3 0.4013015150 10.9199697088 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.039752572537495 @@ 4 2 -124.033608838364287 @@ 4 3 -123.969745391181760 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.4380 % Double Excitation Contribution : 18.5620 % ||T1||/||T2|| : 2.0946 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.625258 | | 3 2 | 1 1 | 11 | | 0.625258 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.244360 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.113018 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.105712 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.105712 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.113018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.180486 Printed all double excitations greater than 0.086167 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9890 % Double Excitation Contribution : 12.0110 % ||T1||/||T2|| : 2.7066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.650553 | | 3 2 | 1 1 | 11 | | 0.650553 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.107490 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.088732 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.107490 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.107490 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.088732 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.107490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.187605 Printed all double excitations greater than 0.069314 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.1847 % Double Excitation Contribution : 90.8153 % ||T1||/||T2|| : 0.3180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.178014 | | 3 2 | 1 1 | 11 | | 0.178014 | | 4 1 | 1 5 | 9 | | 0.160325 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.887323 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.207456 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.207456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.060613 Printed all double excitations greater than 0.190594 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= 0.401302 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331535 9.021538 2 0.337636 9.187542 3 0.401823 10.934151 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= 0.401823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331532 9.021449 2 0.337633 9.187465 3 0.401815 10.933937 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 -123.969232087905397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.6095 % Double Excitation Contribution : 18.3905 % ||T1||/||T2|| : 2.1066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.625949 | | 3 2 | 1 1 | 11 | | 0.625949 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.243165 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.112194 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.104889 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.104889 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.112194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.180676 Printed all double excitations greater than 0.085768 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1157 % Double Excitation Contribution : 11.8843 % ||T1||/||T2|| : 2.7229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.651050 | | 3 2 | 1 1 | 11 | | 0.651050 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.106543 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.088249 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.106543 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.106543 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.088249 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.106543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.187740 Printed all double excitations greater than 0.068947 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.1660 % Double Excitation Contribution : 90.8340 % ||T1||/||T2|| : 0.3177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.177623 | | 3 2 | 1 1 | 11 | | 0.177623 | | 4 1 | 1 5 | 9 | | 0.160693 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.887642 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.207693 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.207693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.060551 Printed all double excitations greater than 0.190614 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= 0.337633 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331952 9.032882 2 0.337983 9.196990 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= 0.337983 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331950 9.032829 2 0.337981 9.196944 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 -124.033065433283596 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.9104 % Double Excitation Contribution : 18.0896 % ||T1||/||T2|| : 2.1279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.627156 | | 3 2 | 1 1 | 11 | | 0.627156 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.241027 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.110754 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.103459 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.103459 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.110754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.181009 Printed all double excitations greater than 0.085064 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3361 % Double Excitation Contribution : 11.6639 % ||T1||/||T2|| : 2.7520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.651911 | | 3 2 | 1 1 | 11 | | 0.651911 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.104892 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.087381 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.104892 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.104892 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.087381 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.104892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.187975 Printed all double excitations greater than 0.068305 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.331950 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331987 9.033836 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 -124.039059518849115 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.9298 % Double Excitation Contribution : 18.0702 % ||T1||/||T2|| : 2.1293 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.627235 | | 3 2 | 1 1 | 11 | | 0.627235 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.240972 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.110626 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.103330 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.103330 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.110626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.181030 Printed all double excitations greater than 0.085018 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.408178 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3278123041 8.9202265554 2 0.3296391547 8.9699376895 3 0.3672986419 9.9947044640 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.043234602094500 @@ 4 2 -124.041407751472008 @@ 4 3 -124.003748264303240 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7104 % Double Excitation Contribution (+/-): 1.3006 % / 8.9891 % ||T1||/||T2|| : 2.9527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.657000 | | 3 2 | 1 1 | 11 | | 0.657000 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.227027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.189431 Printed all double excitations greater than 0.064155 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9251 % Double Excitation Contribution (+/-): 1.0241 % / 3.0508 % ||T1||/||T2|| : 4.8519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.678599 | | 3 2 | 1 1 | 11 | | 0.678599 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.053640 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | -0.046826 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | 0.046892 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.047477 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.047477 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.046826 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.046892 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.053640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.195883 Printed all double excitations greater than 0.040373 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.4682 % Double Excitation Contribution (+/-): 2.8979 % / 47.6339 % ||T1||/||T2|| : 0.9894 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.487676 | | 3 2 | 1 1 | 11 | | 0.487676 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.144234 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.618339 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.156142 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.156142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.140667 Printed all double excitations greater than 0.142171 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= 0.367299 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328125 8.928739 2 0.329800 8.974301 3 0.368024 10.014441 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= 0.368024 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328127 8.928778 2 0.329805 8.974439 3 0.368013 10.014145 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 -124.003033822271632 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9292 % Double Excitation Contribution (+/-): 1.2806 % / 8.7902 % ||T1||/||T2|| : 2.9883 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.657824 | | 3 2 | 1 1 | 11 | | 0.657824 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.223835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.189662 Printed all double excitations greater than 0.063469 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9754 % Double Excitation Contribution (+/-): 1.0144 % / 3.0102 % ||T1||/||T2|| : 4.8833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.678801 | | 3 2 | 1 1 | 11 | | 0.678801 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.053022 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | -0.046549 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | 0.046610 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.046845 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.046845 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.046549 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.046610 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.053022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.195934 Printed all double excitations greater than 0.040123 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.9633 % Double Excitation Contribution (+/-): 2.8856 % / 48.1511 % ||T1||/||T2|| : 0.9795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.485210 | | 3 2 | 1 1 | 11 | | 0.485210 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.144085 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.622549 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.157304 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.157304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.139947 Printed all double excitations greater than 0.142880 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= 0.329805 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328405 8.936344 2 0.329948 8.978344 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= 0.329948 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328405 8.936366 2 0.329949 8.978371 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 -124.041097844885144 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1238 % Double Excitation Contribution (+/-): 1.2631 % / 8.6131 % ||T1||/||T2|| : 3.0208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.658562 | | 3 2 | 1 1 | 11 | | 0.658562 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.220946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.189867 Printed all double excitations greater than 0.062853 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0198 % Double Excitation Contribution (+/-): 1.0057 % / 2.9745 % ||T1||/||T2|| : 4.9116 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.678984 | | 3 2 | 1 1 | 11 | | 0.678984 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.052496 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | -0.046301 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | 0.046332 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.046301 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.046301 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.046301 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.046332 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.052496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.195979 Printed all double excitations greater than 0.039901 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.328405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328397 8.936127 Converged root to diff. 0.000009 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.042650272568864 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1238 % Double Excitation Contribution (+/-): 1.2631 % / 8.6131 % ||T1||/||T2|| : 3.0208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.658562 | | 3 2 | 1 1 | 11 | | 0.658562 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.220946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.189867 Printed all double excitations greater than 0.062853 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.0815130021 Total MP2 energy: -124.3460570765 Total CC2 energy: -124.3541560138 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3271004 | 8.90086 | 71790.248 | 93.55 | | ^1A1 | 2 | 0.3403911 | 9.26251 | 74707.209 | 91.94 | | ^1A1 | 3 | 0.4097930 | 11.15103 | 89939.166 | 95.49 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3085708 | 8.39664 | 67723.466 | 97.90 | | ^3A1 | 2 | 0.3185222 | 8.66743 | 69907.536 | 99.09 | | ^3A1 | 3 | 0.3204457 | 8.71977 | 70329.700 | 97.48 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2276830 | 6.19557 | 49970.634 | 96.93 | | ^1B1 | 2 | 0.4524242 | 12.31109 | 99295.636 | 93.03 | | ^1B1 | 3 | 0.4910302 | 13.36161 | 107768.682 | 93.76 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1147041 | 3.12126 | 25174.640 | 99.67 | | ^3B1 | 2 | 0.4124866 | 11.22433 | 90530.338 | 97.69 | | ^3B1 | 3 | 0.4665734 | 12.69611 | 102401.031 | 98.06 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2276830 | 6.19557 | 49970.634 | 96.93 | | ^1B2 | 2 | 0.4524242 | 12.31109 | 99295.636 | 93.03 | | ^1B2 | 3 | 0.4910302 | 13.36161 | 107768.682 | 93.76 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1147041 | 3.12126 | 25174.640 | 99.67 | | ^3B2 | 2 | 0.4124866 | 11.22433 | 90530.338 | 97.69 | | ^3B2 | 3 | 0.4665734 | 12.69611 | 102401.031 | 98.06 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3271004 | 8.90085 | 71790.229 | 91.62 | | ^1A2 | 2 | 0.3282469 | 8.93205 | 72041.869 | 92.34 | | ^1A2 | 3 | 0.7138395 | 19.42456 | 156669.670 | 90.94 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3204426 | 8.71969 | 70329.024 | 97.48 | | ^3A2 | 2 | 0.3270427 | 8.89928 | 71777.568 | 97.23 | | ^3A2 | 3 | 0.7153236 | 19.46495 | 156995.380 | 96.71 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.0270555741 2 ^1A1 -124.0137649198 3 ^1A1 -123.9443630178 1 ^3A1 -124.0455851953 2 ^3A1 -124.0356338386 3 ^3A1 -124.0337103217 1 ^1B1 -124.1264730511 2 ^1B1 -123.9017318022 3 ^1B1 -123.8631257666 1 ^3B1 -124.2394519139 2 ^3B1 -123.9416694407 3 ^3B1 -123.8875825803 1 ^1B2 -124.1264730511 2 ^1B2 -123.9017318022 3 ^1B2 -123.8631257666 1 ^3B2 -124.2394519139 2 ^3B2 -123.9416694407 3 ^3B2 -123.8875825803 1 ^1A2 -124.0270556578 2 ^1A2 -124.0259091029 3 ^1A2 -123.6403164678 1 ^3A2 -124.0337133981 2 ^3A2 -124.0271133471 3 ^3A2 -123.6388324217 Total SCF energy: -124.0815130021 Total RSTAR energy: -124.3541560138 Total CCSD energy: -124.3619742904 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3393717 | 9.23477 | 74483.480 | 91.25 | | ^1A1 | 2 | 0.3697070 | 10.06024 | 81141.310 | 94.07 | | ^1A1 | 3 | 0.4223491 | 11.49270 | 92694.908 | 86.37 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3207580 | 8.72827 | 70398.253 | 97.98 | | ^3A1 | 2 | 0.3249897 | 8.84342 | 71327.001 | 98.70 | | ^3A1 | 3 | 0.3339928 | 9.08841 | 73302.939 | 97.71 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2290910 | 6.23388 | 50279.666 | 94.62 | | ^1B1 | 2 | 0.4573179 | 12.44425 | 100369.675 | 88.43 | | ^1B1 | 3 | 0.4933374 | 13.42439 | 108275.049 | 92.07 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1234039 | 3.35799 | 27084.029 | 99.46 | | ^3B1 | 2 | 0.4193579 | 11.41131 | 92038.416 | 97.32 | | ^3B1 | 3 | 0.4668070 | 12.70247 | 102452.300 | 97.73 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2290910 | 6.23388 | 50279.666 | 94.62 | | ^1B2 | 2 | 0.4573179 | 12.44425 | 100369.675 | 88.43 | | ^1B2 | 3 | 0.4933374 | 13.42439 | 108275.049 | 92.07 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1234039 | 3.35799 | 27084.029 | 99.46 | | ^3B2 | 2 | 0.4193579 | 11.41131 | 92038.416 | 97.32 | | ^3B2 | 3 | 0.4668070 | 12.70247 | 102452.300 | 97.73 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3393699 | 9.23472 | 74483.082 | 88.59 | | ^1A2 | 2 | 0.3441622 | 9.36513 | 75534.872 | 93.24 | | ^1A2 | 3 | 0.4355532 | 11.85201 | 95592.879 | 7.95 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3339934 | 9.08842 | 73303.085 | 97.71 | | ^3A2 | 2 | 0.3367433 | 9.16325 | 73906.601 | 95.56 | | ^3A2 | 3 | 0.4081776 | 11.10708 | 89584.635 | 26.29 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.0226025822 2 ^1A1 -123.9922672758 3 ^1A1 -123.9396252082 1 ^3A1 -124.0412162477 2 ^3A1 -124.0369845595 3 ^3A1 -124.0279815210 1 ^1B1 -124.1328832722 2 ^1B1 -123.9046563961 3 ^1B1 -123.8686368634 1 ^3B1 -124.2385703752 2 ^3B1 -123.9426164066 3 ^3B1 -123.8951672595 1 ^1B2 -124.1328832722 2 ^1B2 -123.9046563961 3 ^1B2 -123.8686368634 1 ^3B2 -124.2385703752 2 ^3B2 -123.9426164066 3 ^3B2 -123.8951672595 1 ^1A2 -124.0226043973 2 ^1A2 -124.0178120858 3 ^1A2 -123.9264210833 1 ^3A2 -124.0279808581 2 ^3A2 -124.0252310370 3 ^3A2 -123.9537966544 Total SCF energy: -124.0815130021 Total RSTAR energy: -124.3619742904 Total CC3 energy: -124.3710469062 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3319908 | 9.03393 | 72863.559 | 86.45 | | ^1A1 | 2 | 0.3552601 | 9.66712 | 77970.582 | 89.43 | | ^1A1 | 3 | 0.4018144 | 10.93393 | 88188.064 | 15.22 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3170056 | 8.62616 | 69574.677 | 98.13 | | ^3A1 | 2 | 0.3200383 | 8.70868 | 70240.277 | 96.61 | | ^3A1 | 3 | 0.3299559 | 8.97856 | 72416.958 | 96.02 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2275564 | 6.19213 | 49942.863 | 93.84 | | ^1B1 | 2 | 0.4391305 | 11.94935 | 96378.008 | 72.69 | | ^1B1 | 3 | 0.4874822 | 13.26507 | 106989.983 | 78.34 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1241312 | 3.37778 | 27243.642 | 99.33 | | ^3B1 | 2 | 0.4071508 | 11.07914 | 89359.275 | 89.11 | | ^3B1 | 3 | 0.4435378 | 12.06928 | 97345.287 | 51.75 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2275564 | 6.19213 | 49942.863 | 93.84 | | ^1B2 | 2 | 0.4391305 | 11.94935 | 96378.008 | 72.69 | | ^1B2 | 3 | 0.4874822 | 13.26507 | 106989.983 | 78.34 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1241312 | 3.37778 | 27243.642 | 99.33 | | ^3B2 | 2 | 0.4071508 | 11.07914 | 89359.275 | 89.11 | | ^3B2 | 3 | 0.4435378 | 12.06928 | 97345.287 | 51.75 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3319874 | 9.03384 | 72862.809 | 81.93 | | ^1A2 | 2 | 0.3379815 | 9.19694 | 74178.358 | 88.34 | | ^1A2 | 3 | 0.4018148 | 10.93394 | 88188.158 | 9.17 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3283966 | 8.93613 | 72074.729 | 90.12 | | ^3A2 | 2 | 0.3299491 | 8.97837 | 72415.448 | 96.02 | | ^3A2 | 3 | 0.3680131 | 10.01415 | 80769.535 | 48.96 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.0390561016 2 ^1A1 -124.0157867899 3 ^1A1 -123.9692325176 1 ^3A1 -124.0540413479 2 ^3A1 -124.0510086533 3 ^3A1 -124.0410909643 1 ^1B1 -124.1434904759 2 ^1B1 -123.9319163885 3 ^1B1 -123.8835646697 1 ^3B1 -124.2469157381 2 ^3B1 -123.9638960864 3 ^3B1 -123.9275091412 1 ^1B2 -124.1434904759 2 ^1B2 -123.9319163885 3 ^1B2 -123.8835646697 1 ^3B2 -124.2469157381 2 ^3B2 -123.9638960864 3 ^3B2 -123.9275091412 1 ^1A2 -124.0390595188 2 ^1A2 -124.0330654333 3 ^1A2 -123.9692320879 1 ^3A2 -124.0426502726 2 ^3A2 -124.0410978449 3 ^3A2 -124.0030338223 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1658.309 221.069 Date and time (Linux) : Wed Oct 9 15:37:11 2019 Host name : nazare078.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 27 minutes 39 seconds Total wall time used in DALTON: 3 minutes 41 seconds Date and time (Linux) : Wed Oct 9 15:37:11 2019 Host name : nazare078.cluster