************************************************************************ *************** 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 15:34:56 2019 Host name : nazare087.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 3.500 ******************************************************************* *********** 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 1.28408899 Isotope 1 5 : 0.00000000 0.00000000 -2.21591101 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 -2.2159110086 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2840889914 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 : 1.852120 0.000000 Max interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.852120 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 23.910163 0.000000 1.000000 0.000000 IC 23.910163 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 21136.58 MHz ( 0.705040 cm-1) @ Nuclear repulsion energy : 12.857142857143 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 0.47724588 1.21303795 4.04625907 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: 0.10 seconds Total wall time used in HERMIT: 0.05 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.383091 -7.695872 -1.624712 -0.784499 -0.445271 -0.251654 Huckel EWMO eigenvalues for symmetry : 2 -0.740164 -0.299736 Huckel EWMO eigenvalues for symmetry : 3 -0.740164 -0.299736 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:34:56 2019 Host name : nazare087.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 -123.906924432 1.29D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.988496 @ MULPOP B 0.68; F -0.68; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -123.972841104 7.46D-01 -6.59D-02 5 1 1 0 Virial theorem: -V/T = 2.013989 @ MULPOP B 0.45; F -0.45; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -123.993976063 1.14D-01 -2.11D-02 5 1 1 0 Virial theorem: -V/T = 2.004551 @ MULPOP B 0.52; F -0.52; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -123.996178707 4.67D-02 -2.20D-03 5 1 1 0 Virial theorem: -V/T = 2.003763 @ MULPOP B 0.53; F -0.53; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -123.996862632 1.86D-02 -6.84D-04 5 1 1 0 Virial theorem: -V/T = 2.003853 @ MULPOP B 0.53; F -0.53; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -123.996988677 2.88D-03 -1.26D-04 5 1 1 0 Virial theorem: -V/T = 2.003839 @ MULPOP B 0.52; F -0.52; ----------------------------------------------------------------------------- @ 7 -123.996990489 3.88D-04 -1.81D-06 5 1 1 0 Virial theorem: -V/T = 2.003817 @ MULPOP B 0.52; F -0.52; ----------------------------------------------------------------------------- @ 8 -123.996990513 7.92D-05 -2.40D-08 5 1 1 0 Virial theorem: -V/T = 2.003819 @ MULPOP B 0.52; F -0.52; ----------------------------------------------------------------------------- @ 9 -123.996990514 7.20D-06 -4.74D-10 5 1 1 0 Virial theorem: -V/T = 2.003818 @ MULPOP B 0.52; F -0.52; ----------------------------------------------------------------------------- @ 10 -123.996990514 1.09D-06 -6.93D-12 5 1 1 0 Virial theorem: -V/T = 2.003818 @ MULPOP B 0.52; F -0.52; ----------------------------------------------------------------------------- @ 11 -123.996990514 3.04D-07 -2.56D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -123.996990513857 3.04D-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 -26.22605355 -7.82944959 -1.46277682 -0.63629195 -0.46204028 0.13626012 0.39955553 0.45332266 0.84474946 1.02181801 1.59532770 1.62985056 2.25410218 4.07091207 4.20972566 8.08655639 2 B1 -0.55530232 0.02436469 0.43543531 0.87362325 1.60405569 4.09225614 3 B2 -0.55530232 0.02436469 0.43543531 0.87362325 1.60405569 4.09225614 4 A2 0.84474946 4.07091207 E(LUMO) : 0.02436469 au (symmetry 3) - E(HOMO) : -0.46204028 au (symmetry 1) ------------------------------------------ gap : 0.48640497 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.037 0.010 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -123.996990513857 @ Nuclear repulsion: 12.857142857143 @ Electronic energy: -136.854133370999 @ Final gradient norm: 0.000000303615 Date and time (Linux) : Wed Oct 9 15:34:56 2019 Host name : nazare087.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 0.9996 -0.0036 -0.0221 0.0146 0.0218 0.5914 2 B :s -0.0002 -0.0009 0.0596 -0.7900 0.7724 0.3912 2.5631 3 B :s 0.0005 0.0033 -0.0061 0.1810 -0.0089 -0.0589 -3.4988 4 B :pz 0.0003 0.0029 0.0522 -0.1206 -0.4250 0.6846 -0.6246 5 B :pz 0.0003 -0.0020 -0.0081 0.0671 0.0679 0.4345 0.5668 6 B :dxx -0.0001 -0.0009 -0.0038 0.0005 0.0046 0.0226 0.1640 7 B :dyy -0.0001 -0.0009 -0.0038 0.0005 0.0046 0.0226 0.1640 8 B :dzz 0.0002 -0.0005 0.0073 -0.0136 -0.0253 -0.0206 0.1940 9 F :s 1.0004 0.0001 -0.0074 0.0034 0.0023 0.0174 0.0004 10 F :s 0.0029 0.0004 0.9512 0.1559 0.0016 -0.1637 0.0680 11 F :s -0.0013 -0.0006 0.0295 0.0301 -0.0126 -0.3360 0.1022 12 F :pz -0.0008 -0.0006 -0.0264 0.6310 0.5581 0.3888 -0.0259 13 F :pz 0.0009 0.0009 -0.0038 0.0289 0.0477 0.1292 -0.0316 Orbital 8 9 10 11 12 13 14 1 B :s -0.2565 0.0000 -0.0586 -0.1588 -0.0554 0.1119 0.0000 2 B :s -1.1648 0.0000 -0.0193 -2.5037 0.2349 0.4225 0.0000 3 B :s 1.5027 -0.0000 0.4959 -0.1802 0.4578 -0.7676 -0.0000 4 B :pz -1.5065 0.0000 0.1412 0.0187 -0.4639 -0.4322 0.0000 5 B :pz 1.8224 -0.0000 0.2338 0.0492 0.3473 -0.3724 -0.0000 6 B :dxx -0.0567 -0.4999 -0.3834 0.7071 -0.2359 0.0992 0.0092 7 B :dyy -0.0567 0.4999 -0.3834 0.7071 -0.2359 0.0992 -0.0092 8 B :dzz -0.0379 0.0000 0.5945 0.8350 -0.2352 -0.4121 -0.0000 9 F :s 0.0342 0.0000 -0.0424 0.0242 0.1760 -0.6481 0.0000 10 F :s 0.0355 0.0000 -0.4178 0.0425 0.7951 -2.6374 0.0000 11 F :s -0.4933 -0.0000 -0.0439 -0.1667 -1.0260 3.9550 -0.0000 12 F :pz -0.2681 -0.0000 0.0893 0.3663 1.2345 0.5164 -0.0000 13 F :pz 0.1315 0.0000 0.4151 -0.1861 -1.6504 -1.1252 0.0000 14 F :dxx 0.0171 -0.0034 -0.0132 0.0048 0.0528 -0.1166 -0.5000 15 F :dyy 0.0171 0.0034 -0.0132 0.0048 0.0528 -0.1166 0.5000 16 F :dzz 0.0027 -0.0000 -0.0015 0.0186 0.0316 -0.1845 -0.0000 Orbital 15 2 B :s 0.1310 3 B :s 0.0734 4 B :pz -0.2609 5 B :pz 0.0550 6 B :dxx -0.0278 7 B :dyy -0.0278 8 B :dzz -0.2419 9 F :s -0.1032 10 F :s -0.4306 11 F :s 0.6006 12 F :pz 0.1149 13 F :pz -0.3229 14 F :dxx -0.2903 15 F :dyy -0.2903 16 F :dzz 0.5861 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :px -0.0918 -0.7576 1.6501 -0.0604 0.0200 0.0196 2 B :px -0.0261 -0.2828 -1.8125 0.0858 -0.2132 0.0215 3 B :dxz -0.0313 0.0109 0.0303 0.9862 -0.3145 0.1075 4 F :px -0.9312 0.1915 0.0309 -0.3081 -1.3374 0.0407 5 F :px -0.0528 0.0576 0.0627 0.1379 1.7346 -0.0693 6 F :dxz 0.0078 0.0037 -0.0032 -0.0243 0.0205 1.0025 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :py -0.0918 -0.7576 1.6501 -0.0604 0.0200 0.0196 2 B :py -0.0261 -0.2828 -1.8125 0.0858 -0.2132 0.0215 3 B :dyz -0.0313 0.0109 0.0303 0.9862 -0.3145 0.1075 4 F :py -0.9312 0.1915 0.0309 -0.3081 -1.3374 0.0407 5 F :py -0.0528 0.0576 0.0627 0.1379 1.7346 -0.0693 6 F :dyz 0.0078 0.0037 -0.0032 -0.0243 0.0205 1.0025 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 B :dxy -0.9999 -0.0185 2 F :dxy -0.0068 1.0000 Total CPU time used in SIRIUS : 0.07 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 15:34:56 2019 Host name : nazare087.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 : -124.2648901469307674 Iter. 1: Coupled cluster CC2 energy : -124.2638684205430337 Iter. 2: Coupled cluster CC2 energy : -124.2720633664176972 Iter. 3: Coupled cluster CC2 energy : -124.2777975178651246 Iter. 4: Coupled cluster CC2 energy : -124.2800482147063548 Iter. 5: Coupled cluster CC2 energy : -124.2808380767035317 Iter. 6: Coupled cluster CC2 energy : -124.2809435915403213 Iter. 7: Coupled cluster CC2 energy : -124.2811250592649372 Iter. 8: Coupled cluster CC2 energy : -124.2811215719798668 Iter. 9: Coupled cluster CC2 energy : -124.2811177648381573 Iter. 10: Coupled cluster CC2 energy : -124.2811196664261644 Iter. 11: Coupled cluster CC2 energy : -124.2811175720413956 Iter. 12: Coupled cluster CC2 energy : -124.2811173134998057 Iter. 13: Coupled cluster CC2 energy : -124.2811168794997201 Iter. 14: Coupled cluster CC2 energy : -124.2811158394088409 Iter. 15: Coupled cluster CC2 energy : -124.2811157187242372 Iter. 16: Coupled cluster CC2 energy : -124.2811156605584699 Iter. 17: Coupled cluster CC2 energy : -124.2811156625024154 CC2 energy converged to within 0.10D-07 is -124.281115662502 Final 2-norm of the CC vector function: 9.36664908D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.9969905139 Total MP2 energy: -124.2648901469 Total CC2 energy: -124.2811156625 +--------------------------------------------+ ! 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. 56 Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 45 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1697713305 4.6197129018 2 0.1734014129 4.7184924685 3 0.3365057769 9.1567879850 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.111344332011129 @@ 1 2 -124.107714249618894 @@ 1 3 -123.944609885567957 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.5095 % Double Excitation Contribution : 14.4905 % ||T1||/||T2|| : 2.4292 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 | | 0.637003 | | 3 3 | 1 1 | 61 | | 0.637003 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.097739 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.097739 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.129847 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.219493 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.129847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.184943 Printed all double excitations greater than 0.076133 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2626 % Double Excitation Contribution : 10.7374 % ||T1||/||T2|| : 2.8833 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 | | 0.661388 | | 3 3 | 1 1 | 61 | | -0.661388 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.073691 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.104893 | | 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | -0.073691 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.104893 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.134118 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.134118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.188958 Printed all double excitations greater than 0.065536 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5650 % Double Excitation Contribution : 7.4350 % ||T1||/||T2|| : 3.5284 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 | | 0.924257 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 45 34 | 1024 | 0.126473 | | 1 1 1 1 | 3 1 5 4 | 47 34 | 1115 | -0.056886 | | 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | -0.097251 | | 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | -0.097251 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.060728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.192421 Printed all double excitations greater than 0.054534 -------------------------- 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. 56 Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 45 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1693968812 4.6095236178 2 0.1735983985 4.7238527199 3 0.2197951610 5.9809305729 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.111718781320874 @@ 1 2 -124.107517263998460 @@ 1 3 -124.061320501522559 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7567 % Double Excitation Contribution (+/-): 2.4647 % / 1.7786 % ||T1||/||T2|| : 4.7504 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 | | 0.683548 | | 3 3 | 1 1 | 61 | | 0.683548 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.055254 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.051679 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.055254 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.051679 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.105366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.195711 Printed all double excitations greater than 0.041199 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4361 % Double Excitation Contribution (+/-): 1.3238 % / 3.2401 % ||T1||/||T2|| : 4.5728 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 | | -0.683938 | | 3 3 | 1 1 | 61 | | 0.683938 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.054082 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.054071 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.054082 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.054071 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.116882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.195383 Printed all double excitations greater than 0.042727 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.9809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9437 % Double Excitation Contribution (+/-): 0.3215 % / 0.7348 % ||T1||/||T2|| : 9.6782 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 | | 0.963565 | | 1 1 | 3 5 | 47 | | -0.205145 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 45 34 | (-) 1024 | 0.020572 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | -0.029245 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | -0.036170 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | -0.029245 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | -0.036170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198941 Printed all double excitations greater than 0.020555 ******************************************************************************* -------------------------- 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 0.1788093375 4.8656495835 2 0.2811044786 7.6492419711 3 0.3548604477 9.6562439825 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.102306324985932 @@ 2 2 -124.000011183872260 @@ 2 3 -123.926255214832793 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8067 % Double Excitation Contribution : 8.1933 % ||T1||/||T2|| : 3.3474 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 | | 0.278652 | | 2 1 | 1 5 | 21 | | 0.902329 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.063515 | | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.102847 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.090966 | | 2 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.068202 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.116978 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.076697 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.068908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.191632 Printed all double excitations greater than 0.057248 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3297 % Double Excitation Contribution : 9.6703 % ||T1||/||T2|| : 3.0563 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 | | 0.932945 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 5 4 | 25 44 | 1659 | 0.087798 | | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.153067 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.128695 | | 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.130111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.190084 Printed all double excitations greater than 0.062194 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0660 % Double Excitation Contribution : 6.9340 % ||T1||/||T2|| : 3.6636 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 | | 0.895791 | | 2 1 | 1 5 | 21 | | -0.315740 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.052892 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.052867 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.116471 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.055688 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.105979 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.087772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.192941 Printed all double excitations greater than 0.052665 ******************************************************************************* -------------------------- 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 0.1052348027 2.8635846473 2 0.2599311540 7.0730864989 3 0.2710352467 7.3752442324 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.175880859847624 @@ 2 2 -124.021184508530183 @@ 2 3 -124.010080415802037 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1061 % Double Excitation Contribution (+/-): 0.2108 % / 0.6831 % ||T1||/||T2|| : 10.5296 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 | | 0.955961 | | 2 1 | 2 5 | 22 | | -0.209668 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.019652 | | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.022092 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.022775 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.028244 | | 2 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.022806 | | 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | -0.024141 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.023714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.199104 Printed all double excitations greater than 0.018909 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1355 % Double Excitation Contribution (+/-): 0.7002 % / 2.1642 % ||T1||/||T2|| : 5.8233 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 | | 0.733817 | | 2 1 | 1 4 | 16 | | -0.621188 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.037171 | | 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.053672 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.043763 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.049115 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.034026 | | 1 1 2 1 | 11 11 1 4 | 36 44 | (-) 1670 | -0.042235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.197115 Printed all double excitations greater than 0.033849 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7878 % Double Excitation Contribution (+/-): 0.7390 % / 2.4732 % ||T1||/||T2|| : 5.4892 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 | | 0.698839 | | 2 1 | 1 4 | 16 | | 0.658703 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.041750 | | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.040292 | | 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.056139 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.042020 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.047347 | | 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | -0.037816 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.036545 | | 1 1 2 1 | 11 11 1 4 | 36 44 | (-) 1670 | -0.041159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.196762 Printed all double excitations greater than 0.035845 ******************************************************************************* -------------------------- 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 0.1788093375 4.8656495835 2 0.2811044786 7.6492419711 3 0.3548604477 9.6562439825 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.102306324985932 @@ 3 2 -124.000011183872260 @@ 3 3 -123.926255214832793 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8067 % Double Excitation Contribution : 8.1933 % ||T1||/||T2|| : 3.3474 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 | | 0.278652 | | 3 1 | 1 5 | 21 | | 0.902329 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.063515 | | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.090966 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.102847 | | 3 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.068202 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.068908 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.116978 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.076697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.191632 Printed all double excitations greater than 0.057248 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3297 % Double Excitation Contribution : 9.6703 % ||T1||/||T2|| : 3.0563 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 | | 0.932945 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 1 5 | 3 48 | 1789 | 0.087798 | | 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.130111 | | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.128695 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.153067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.190084 Printed all double excitations greater than 0.062194 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0660 % Double Excitation Contribution : 6.9340 % ||T1||/||T2|| : 3.6636 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 | | 0.895791 | | 3 1 | 1 5 | 21 | | -0.315740 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.052867 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.052892 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.116471 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.087772 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.055688 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.105979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.192941 Printed all double excitations greater than 0.052665 ******************************************************************************* -------------------------- 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 0.1052348027 2.8635846473 2 0.2599311540 7.0730864989 3 0.2710352467 7.3752442324 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.175880859847624 @@ 3 2 -124.021184508530183 @@ 3 3 -124.010080415802037 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1061 % Double Excitation Contribution (+/-): 0.2108 % / 0.6831 % ||T1||/||T2|| : 10.5296 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 | | 0.955961 | | 3 1 | 2 5 | 22 | | -0.209668 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.019652 | | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.028244 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.022092 | | 3 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.022806 | | 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | -0.024141 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.023714 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.022775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.199104 Printed all double excitations greater than 0.018909 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1355 % Double Excitation Contribution (+/-): 0.7002 % / 2.1642 % ||T1||/||T2|| : 5.8233 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 | | 0.733817 | | 3 1 | 1 4 | 16 | | -0.621188 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.037171 | | 3 1 1 1 | 4 4 3 5 | 14 48 | (-) 1800 | -0.042235 | | 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.049115 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.034026 | | 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.053672 | | 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.043763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.197115 Printed all double excitations greater than 0.033849 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7878 % Double Excitation Contribution (+/-): 0.7390 % / 2.4732 % ||T1||/||T2|| : 5.4892 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 | | 0.698839 | | 3 1 | 1 4 | 16 | | 0.658703 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.041750 | | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.040292 | | 3 1 1 1 | 4 4 3 5 | 14 48 | (-) 1800 | -0.041159 | | 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.047347 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.036545 | | 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | -0.037816 | | 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.056139 | | 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.042020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.196762 Printed all double excitations greater than 0.035845 ******************************************************************************* -------------------------- 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 0.1734022133 4.7185142484 2 0.1758995092 4.7864691263 3 0.5849645735 15.9176957597 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.107713449223581 @@ 4 2 -124.105216153335462 @@ 4 3 -123.696151088965337 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1023 % Double Excitation Contribution : 13.8977 % ||T1||/||T2|| : 2.4891 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 | | 0.649574 | | 3 2 | 1 1 | 11 | | 0.649574 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.136348 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.103021 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.127112 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.127112 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.103021 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.136348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.185583 Printed all double excitations greater than 0.074559 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0646 % Double Excitation Contribution : 12.9354 % ||T1||/||T2|| : 2.5944 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 | | -0.653192 | | 3 2 | 1 1 | 11 | | 0.653192 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 2 2 4 | 4 35 | 2128 | 0.072877 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.122411 | | 4 1 1 1 | 1 7 5 5 | 9 51 | 2453 | -0.072877 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.103771 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.122411 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.122411 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.103771 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.122411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.186617 Printed all double excitations greater than 0.071932 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0605 % Double Excitation Contribution : 13.9395 % ||T1||/||T2|| : 2.4847 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 | | 0.647513 | | 3 2 | 2 1 | 12 | | 0.647513 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 11 3 5 | 5 55 | 2529 | 0.107093 | | 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | -0.131664 | | 2 1 3 1 | 5 5 1 4 | 20 38 | 2204 | 0.107093 | | 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | -0.121980 | | 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | -0.121980 | | 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | -0.131664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.185538 Printed all double excitations greater than 0.074671 ******************************************************************************* -------------------------- 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 0.1735989343 4.7238673008 2 0.1751232098 4.7653449449 3 0.5862685838 15.9531796845 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.107516728159368 @@ 4 2 -124.105992452741660 @@ 4 3 -123.694847078684120 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4360 % Double Excitation Contribution (+/-): 1.3238 % / 3.2402 % ||T1||/||T2|| : 4.5728 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 | | 0.683937 | | 3 2 | 1 1 | 11 | | 0.683937 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.060886 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.054084 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.054074 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.056001 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.056001 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.054084 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.054074 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.060886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.195383 Printed all double excitations greater than 0.042727 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1071 % Double Excitation Contribution (+/-): 1.3373 % / 3.5555 % ||T1||/||T2|| : 4.4088 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 | | -0.682778 | | 3 2 | 1 1 | 11 | | 0.682778 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.068785 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.054136 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.054178 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.059039 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.059039 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.054136 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.054178 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.068785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.195046 Printed all double excitations greater than 0.044240 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4950 % Double Excitation Contribution (+/-): 1.8299 % / 3.6751 % ||T1||/||T2|| : 4.1431 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 | | 0.678895 | | 3 2 | 2 1 | 12 | | 0.678895 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 11 3 5 | 5 55 | (+) 2529 | 0.053984 | | 4 1 1 1 | 1 11 3 5 | 5 55 | (-) 2529 | -0.056229 | | 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | 0.051427 | | 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | 0.067454 | | 2 1 3 1 | 5 5 1 4 | 20 38 | (+) 2204 | 0.053984 | | 2 1 3 1 | 5 5 1 4 | 20 38 | (-) 2204 | -0.056229 | | 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | 0.062373 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | -0.051427 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | 0.062373 | | 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | 0.067454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.194417 Printed all double excitations greater than 0.046925 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 : -124.2811156625024154 Iter. 1: Coupled cluster CCSD energy : -124.2671425973916115 Iter. 2: Coupled cluster CCSD energy : -124.2762760846196954 Iter. 3: Coupled cluster CCSD energy : -124.2832253141827721 Iter. 4: Coupled cluster CCSD energy : -124.2826876596082570 Iter. 5: Coupled cluster CCSD energy : -124.2828305249438330 Iter. 6: Coupled cluster CCSD energy : -124.2824488843352100 Iter. 7: Coupled cluster CCSD energy : -124.2823527941696824 Iter. 8: Coupled cluster CCSD energy : -124.2823666315755560 Iter. 9: Coupled cluster CCSD energy : -124.2823747070138865 Iter. 10: Coupled cluster CCSD energy : -124.2823728507178487 Iter. 11: Coupled cluster CCSD energy : -124.2823752876705043 Iter. 12: Coupled cluster CCSD energy : -124.2823750119120518 Iter. 13: Coupled cluster CCSD energy : -124.2823750084723287 CCSD energy converged to within 0.10D-07 is -124.282375008472 Final 2-norm of the CC vector function: 5.80324195D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.9969905139 Total RSTAR energy: -124.2811156625 Total CCSD energy: -124.2823750085 +--------------------------------------------+ ! 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 0.2143619810 5.8330862255 2 0.2311378313 6.2895803326 3 0.3585693805 9.7571691789 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.068013027454953 @@ 1 2 -124.051237177184348 @@ 1 3 -123.923805627964242 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2508 % Double Excitation Contribution : 7.7492 % ||T1||/||T2|| : 3.4503 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 | | 0.673636 | | 3 3 | 1 1 | 61 | | -0.673636 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.107459 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.107459 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.067199 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.067199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.192095 Printed all double excitations greater than 0.055675 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1018 % Double Excitation Contribution : 7.8982 % ||T1||/||T2|| : 3.4148 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 | | 0.347160 | | 2 2 | 1 1 | 56 | | 0.614922 | | 3 3 | 1 1 | 61 | | 0.614922 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 45 34 | 1024 | 0.095657 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.079395 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.079395 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.060321 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.093419 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.060321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.191939 Printed all double excitations greater than 0.056208 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5599 % Double Excitation Contribution : 8.4401 % ||T1||/||T2|| : 3.2937 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 | | 0.840806 | | 2 2 | 1 1 | 56 | | -0.288693 | | 3 3 | 1 1 | 61 | | -0.288693 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 45 34 | 1024 | 0.123539 | | 1 1 1 1 | 3 1 5 4 | 47 34 | 1115 | -0.061569 | | 2 2 1 1 | 1 1 5 4 | 21 16 | 2371 | 0.066415 | | 3 3 1 1 | 1 1 5 4 | 21 16 | 3112 | 0.066415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.191374 Printed all double excitations greater than 0.058104 -------------------------- 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 0.2024209112 5.5081531861 2 0.2105490256 5.7293304304 3 0.2184180930 5.9434586458 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.079954097297488 @@ 1 2 -124.071825982879204 @@ 1 3 -124.063956915517039 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3334 % Double Excitation Contribution (+/-): 1.2041 % / 1.4625 % ||T1||/||T2|| : 6.0416 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 | | -0.264848 | | 2 2 | 1 1 | 56 | | 0.660514 | | 3 3 | 1 1 | 61 | | 0.660514 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.054041 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.049611 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.054041 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.049611 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.044518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.197315 Printed all double excitations greater than 0.032660 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0859 % Double Excitation Contribution (+/-): 0.8805 % / 2.0336 % ||T1||/||T2|| : 5.7720 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 | | -0.690832 | | 3 3 | 1 1 | 61 | | 0.690832 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.051815 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.056866 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.051815 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.056866 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.054691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.197064 Printed all double excitations greater than 0.034141 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.9435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6927 % Double Excitation Contribution (+/-): 0.2265 % / 1.0808 % ||T1||/||T2|| : 8.6888 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 | | 0.926240 | | 1 1 | 3 5 | 47 | | -0.204468 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 45 34 | (-) 1024 | 0.026647 | | 1 1 1 1 | 5 1 5 5 | 49 45 | (-) 1221 | 0.022914 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | -0.033016 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | -0.033016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.198688 Printed all double excitations greater than 0.022867 ******************************************************************************* -------------------------- 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 0.1855880838 5.0501086544 2 0.2800676459 7.6210283166 3 0.3528438390 9.6013692693 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.096786924623800 @@ 2 2 -124.002307362599197 @@ 2 3 -123.929531169468333 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0945 % Double Excitation Contribution : 7.9055 % ||T1||/||T2|| : 3.4131 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 | | 0.255011 | | 2 1 | 1 5 | 21 | | 0.909463 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.091925 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.151288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.191932 Printed all double excitations greater than 0.056234 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6799 % Double Excitation Contribution : 9.3201 % ||T1||/||T2|| : 3.1192 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 | | 0.929858 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.095443 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.073394 | | 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.180688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.190452 Printed all double excitations greater than 0.061058 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.3470 % Double Excitation Contribution : 14.6530 % ||T1||/||T2|| : 2.4134 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 | | 0.868782 | | 2 1 | 1 5 | 21 | | -0.259877 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.284113 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.085504 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.098011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.184767 Printed all double excitations greater than 0.076559 ******************************************************************************* -------------------------- 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 0.1142173318 3.1080116998 2 0.2605829186 7.0908219179 3 0.2741661372 7.4604400956 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.168157676645563 @@ 2 2 -124.021792089824558 @@ 2 3 -124.008208871314395 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0935 % Double Excitation Contribution (+/-): 0.1295 % / 0.7770 % ||T1||/||T2|| : 10.4553 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 | | 0.955983 | | 2 1 | 2 5 | 22 | | -0.210332 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.039035 | | 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | -0.027264 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.020053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.199091 Printed all double excitations greater than 0.019042 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5435 % Double Excitation Contribution (+/-): 0.3318 % / 2.1248 % ||T1||/||T2|| : 6.3014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.863140 | | 2 1 | 1 4 | 16 | | -0.428376 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.054076 | | 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.040058 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.035926 | | 1 1 2 1 | 11 11 1 4 | 36 44 | (-) 1670 | -0.067103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.197528 Printed all double excitations greater than 0.031347 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6210 % Double Excitation Contribution (+/-): 0.3706 % / 3.0085 % ||T1||/||T2|| : 5.3473 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 | | 0.496163 | | 2 1 | 1 4 | 16 | | 0.813746 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.092148 | | 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | -0.067256 | | 1 1 2 1 | 11 11 1 4 | 36 44 | (-) 1670 | -0.038121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.196592 Printed all double excitations greater than 0.036764 ******************************************************************************* -------------------------- 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 0.1855880838 5.0501086544 2 0.2800676459 7.6210283166 3 0.3528438390 9.6013692693 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.096786924623800 @@ 3 2 -124.002307362599197 @@ 3 3 -123.929531169468333 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0945 % Double Excitation Contribution : 7.9055 % ||T1||/||T2|| : 3.4131 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 | | 0.255011 | | 3 1 | 1 5 | 21 | | 0.909463 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.091925 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.151288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.191932 Printed all double excitations greater than 0.056234 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6799 % Double Excitation Contribution : 9.3201 % ||T1||/||T2|| : 3.1192 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 | | 0.929858 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.180688 | | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.073394 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.095443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.190452 Printed all double excitations greater than 0.061058 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.3470 % Double Excitation Contribution : 14.6530 % ||T1||/||T2|| : 2.4134 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 | | 0.868782 | | 3 1 | 1 5 | 21 | | -0.259877 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.284113 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.085504 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.098011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.184767 Printed all double excitations greater than 0.076559 ******************************************************************************* -------------------------- 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 0.1142173318 3.1080116998 2 0.2605829186 7.0908219179 3 0.2741661372 7.4604400956 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.168157676645578 @@ 3 2 -124.021792089824558 @@ 3 3 -124.008208871314395 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0935 % Double Excitation Contribution (+/-): 0.1295 % / 0.7770 % ||T1||/||T2|| : 10.4553 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 | | 0.955983 | | 3 1 | 2 5 | 22 | | -0.210332 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.039035 | | 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | -0.027264 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.020053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.199091 Printed all double excitations greater than 0.019042 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5435 % Double Excitation Contribution (+/-): 0.3318 % / 2.1248 % ||T1||/||T2|| : 6.3014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.863140 | | 3 1 | 1 4 | 16 | | -0.428376 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.054076 | | 3 1 1 1 | 4 4 3 5 | 14 48 | (-) 1800 | -0.067103 | | 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.035926 | | 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.040058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.197528 Printed all double excitations greater than 0.031347 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6210 % Double Excitation Contribution (+/-): 0.3706 % / 3.0085 % ||T1||/||T2|| : 5.3473 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 | | 0.496163 | | 3 1 | 1 4 | 16 | | 0.813746 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.092148 | | 3 1 1 1 | 4 4 3 5 | 14 48 | (-) 1800 | -0.038121 | | 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | -0.067256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.196592 Printed all double excitations greater than 0.036764 ******************************************************************************* -------------------------- 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 0.2143590893 5.8330075389 2 0.2159163736 5.8753834006 3 0.4239659163 11.5366994393 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.068015919134822 @@ 4 2 -124.066458634822936 @@ 4 3 -123.858409092210408 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3420 % Double Excitation Contribution : 8.6580 % ||T1||/||T2|| : 3.2481 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 | | 0.670310 | | 3 2 | 1 1 | 11 | | 0.670310 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.070082 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.106929 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.063647 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.063647 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.106929 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.070082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.191146 Printed all double excitations greater than 0.058849 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0608 % Double Excitation Contribution : 7.9392 % ||T1||/||T2|| : 3.4053 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 | | -0.672922 | | 3 2 | 1 1 | 11 | | 0.672922 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.060931 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.108198 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.060931 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.060931 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.108198 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.060931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.191897 Printed all double excitations greater than 0.056353 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.9978 % Double Excitation Contribution : 96.0022 % ||T1||/||T2|| : 0.2041 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 | | 0.050623 | | 3 2 | 1 1 | 11 | | 0.050623 | | 4 1 | 1 4 | 7 | | 0.040451 | | 4 1 | 1 5 | 9 | | -0.182153 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | 0.270580 | | 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | 0.270580 | | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.852207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.039989 Printed all double excitations greater than 0.195961 ******************************************************************************* -------------------------- 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 0.2105446202 5.7292105548 2 0.2139009644 5.8205413253 3 0.3837039853 10.4411165662 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.071830388227553 @@ 4 2 -124.068474044066136 @@ 4 3 -123.898671023199455 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0859 % Double Excitation Contribution (+/-): 0.8804 % / 2.0337 % ||T1||/||T2|| : 5.7720 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 | | 0.690831 | | 3 2 | 1 1 | 11 | | 0.690831 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.051810 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.056869 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.051810 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.056869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.197064 Printed all double excitations greater than 0.034142 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8586 % Double Excitation Contribution (+/-): 0.8764 % / 2.2650 % ||T1||/||T2|| : 5.5527 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 | | -0.690197 | | 3 2 | 1 1 | 11 | | 0.690197 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.051462 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.056615 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.051462 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.056615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.196834 Printed all double excitations greater than 0.035448 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6354 % Double Excitation Contribution (+/-): 7.2379 % / 90.1267 % ||T1||/||T2|| : 0.1645 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 | | -0.114234 | | 3 2 | 1 1 | 11 | | 0.114234 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | -0.213774 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.254152 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | -0.213774 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.847441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.032468 Printed all double excitations greater than 0.197347 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 : -124.2823750084723287 Iter. 1: Coupled cluster CC3 energy : -124.2949795512765121 Iter. 2: Coupled cluster CC3 energy : -124.2937427264457995 Iter. 3: Coupled cluster CC3 energy : -124.2957707339725602 Iter. 4: Coupled cluster CC3 energy : -124.2966426730681775 Iter. 5: Coupled cluster CC3 energy : -124.2968340306429837 Iter. 6: Coupled cluster CC3 energy : -124.2967395572556342 Iter. 7: Coupled cluster CC3 energy : -124.2967524932773244 Iter. 8: Coupled cluster CC3 energy : -124.2967570907417354 Iter. 9: Coupled cluster CC3 energy : -124.2967583216862550 Iter. 10: Coupled cluster CC3 energy : -124.2967586219155578 Iter. 11: Coupled cluster CC3 energy : -124.2967588596115149 Iter. 12: Coupled cluster CC3 energy : -124.2967587533100868 Iter. 13: Coupled cluster CC3 energy : -124.2967587364049251 Iter. 14: Coupled cluster CC3 energy : -124.2967587167315600 Iter. 15: Coupled cluster CC3 energy : -124.2967587180553437 CC3 energy converged to within 0.10D-07 is -124.296758718055 Final 2-norm of the CC vector function: 5.68924245D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.9969905139 Total RSTAR energy: -124.2823750085 Total CC3 energy: -124.2967587181 +--------------------------------------------+ ! 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= 0.358569 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1776394744 4.8338159884 2 0.1837747414 5.0007650977 3 0.3442334028 9.3670673805 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.119119243667285 @@ 1 2 -124.112983976605562 @@ 1 3 -123.952525315291652 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.7601 % Double Excitation Contribution : 28.2399 % ||T1||/||T2|| : 1.5941 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 | | 0.260036 | | 2 2 | 1 1 | 56 | | 0.554356 | | 3 3 | 1 1 | 61 | | 0.554356 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.161888 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.161888 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.166659 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.327112 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.166659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.169423 Printed all double excitations greater than 0.106282 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.2371 % Double Excitation Contribution : 18.7629 % ||T1||/||T2|| : 2.0808 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 | | 0.629857 | | 3 3 | 1 1 | 61 | | -0.629857 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.180126 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.180126 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.161858 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.161858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.180263 Printed all double excitations greater than 0.086632 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.9251 % Double Excitation Contribution : 16.0749 % ||T1||/||T2|| : 2.2849 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 | | 0.877574 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 45 34 | 1024 | 0.185110 | | 1 1 1 1 | 3 1 5 4 | 47 34 | 1115 | -0.082730 | | 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | -0.106252 | | 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | -0.106252 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.114162 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.100283 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.100283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9311 Printed all single excitations greater than 0.183221 Printed all double excitations greater than 0.080187 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= 0.344233 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178783 4.864931 2 0.184291 5.014811 3 0.344453 9.373033 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= 0.344453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178764 4.864426 2 0.184286 5.014685 3 0.344449 9.372921 Converged root to diff. 0.000004 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.952310212174737 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.2677 % Double Excitation Contribution : 27.7323 % ||T1||/||T2|| : 1.6143 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 | | 0.261154 | | 2 2 | 1 1 | 56 | | 0.556330 | | 3 3 | 1 1 | 61 | | 0.556330 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.160669 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.160669 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.164901 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.322744 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.164901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.170021 Printed all double excitations greater than 0.105323 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.4246 % Double Excitation Contribution : 18.5754 % ||T1||/||T2|| : 2.0937 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 | | 0.630612 | | 3 3 | 1 1 | 61 | | -0.630612 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.179233 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.179233 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.160433 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.160433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.180471 Printed all double excitations greater than 0.086198 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.0831 % Double Excitation Contribution : 15.9169 % ||T1||/||T2|| : 2.2984 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 | | 0.877695 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 45 34 | 1024 | 0.184167 | | 1 1 1 1 | 3 1 5 4 | 47 34 | 1115 | -0.082479 | | 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | -0.105561 | | 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | -0.105561 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.112860 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.099379 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.099379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9305 Printed all single excitations greater than 0.183394 Printed all double excitations greater than 0.079792 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= 0.184286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189129 5.146466 2 0.189290 5.150844 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= 0.189290 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188858 5.139085 2 0.189157 5.147228 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= 0.189157 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188865 5.139273 2 0.189159 5.147283 Converged root to diff. -0.000002 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.107599542664545 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.6322 % Double Excitation Contribution : 23.3678 % ||T1||/||T2|| : 1.8109 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 | | 0.271685 | | 2 2 | 1 1 | 56 | | 0.572765 | | 3 3 | 1 1 | 61 | | 0.572765 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.149196 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.149196 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.148770 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.283333 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.148770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9482 Printed all single excitations greater than 0.175080 Printed all double excitations greater than 0.096680 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.1582 % Double Excitation Contribution : 16.8418 % ||T1||/||T2|| : 2.2221 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 | | 0.637591 | | 3 3 | 1 1 | 61 | | -0.637591 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.170491 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.170491 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.147194 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.147194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.182382 Printed all double excitations greater than 0.082077 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.188865 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188886 5.139851 Converged root to diff. -0.000021 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.107872664073668 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.6407 % Double Excitation Contribution : 23.3593 % ||T1||/||T2|| : 1.8113 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 | | 0.271667 | | 2 2 | 1 1 | 56 | | 0.572806 | | 3 3 | 1 1 | 61 | | 0.572806 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.149177 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.149177 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.148739 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.283256 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.148739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9482 Printed all single excitations greater than 0.175089 Printed all double excitations greater than 0.096663 -------------------------- 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= 0.218418 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1847190692 5.0264615619 2 0.1888926822 5.1400313500 3 0.2186792813 5.9505659414 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.112039648891212 @@ 1 2 -124.107866035847096 @@ 1 3 -124.078079436785060 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5153 % Double Excitation Contribution (+/-): 4.3968 % / 3.0878 % ||T1||/||T2|| : 3.5158 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 | | 0.669287 | | 3 3 | 1 1 | 61 | | 0.669287 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.089066 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.087414 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.089066 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.087414 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.138770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.192370 Printed all double excitations greater than 0.054716 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1733 % Double Excitation Contribution (+/-): 2.2082 % / 5.6185 % ||T1||/||T2|| : 3.4317 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 | | -0.671174 | | 3 3 | 1 1 | 61 | | 0.671174 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.086337 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.091799 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.086337 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.091799 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.146833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.192014 Printed all double excitations greater than 0.055952 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.9506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0067 % Double Excitation Contribution (+/-): 0.4413 % / 1.5521 % ||T1||/||T2|| : 7.0119 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 | | 0.953970 | | 1 1 | 3 5 | 47 | | -0.205615 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 45 34 | (-) 1024 | 0.031728 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | -0.038059 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | -0.049620 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | -0.038059 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | -0.049620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.197997 Printed all double excitations greater than 0.028237 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= 0.218679 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184722 5.026529 2 0.188895 5.140093 3 0.218679 5.950558 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.078079718240843 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5153 % Double Excitation Contribution (+/-): 4.3968 % / 3.0878 % ||T1||/||T2|| : 3.5158 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 | | 0.669287 | | 3 3 | 1 1 | 61 | | 0.669287 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.089066 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.087414 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.089066 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.087414 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.138770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.192370 Printed all double excitations greater than 0.054716 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1733 % Double Excitation Contribution (+/-): 2.2082 % / 5.6185 % ||T1||/||T2|| : 3.4317 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 | | -0.671174 | | 3 3 | 1 1 | 61 | | 0.671174 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.086337 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.091799 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.086337 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.091799 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.146833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.192014 Printed all double excitations greater than 0.055952 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.9506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0067 % Double Excitation Contribution (+/-): 0.4413 % / 1.5521 % ||T1||/||T2|| : 7.0119 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 | | 0.953970 | | 1 1 | 3 5 | 47 | | -0.205615 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 45 34 | (-) 1024 | 0.031728 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | -0.038059 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | -0.049620 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | -0.038059 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | -0.049620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.197997 Printed all double excitations greater than 0.028237 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= 0.188895 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185312 5.042590 2 0.189583 5.158809 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= 0.189583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185318 5.042768 2 0.189589 5.158971 Converged root to diff. -0.000006 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.107170021448468 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6856 % Double Excitation Contribution (+/-): 4.2698 % / 3.0446 % ||T1||/||T2|| : 3.5597 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 | | 0.669818 | | 3 3 | 1 1 | 61 | | 0.669818 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.088259 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.086546 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.088259 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.086546 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.135706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.192547 Printed all double excitations greater than 0.054090 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3426 % Double Excitation Contribution (+/-): 2.1671 % / 5.4903 % ||T1||/||T2|| : 3.4726 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 | | -0.671837 | | 3 3 | 1 1 | 61 | | 0.671837 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.085461 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.091012 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.085461 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.091012 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.143996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.192190 Printed all double excitations greater than 0.055344 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.185318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185375 5.044314 Converged root to diff. -0.000057 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.111383566662738 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7046 % Double Excitation Contribution (+/-): 4.2547 % / 3.0407 % ||T1||/||T2|| : 3.5647 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 | | 0.669893 | | 3 3 | 1 1 | 61 | | 0.669893 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.088158 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.086476 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.088158 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.086476 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.135350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.192566 Printed all double excitations greater than 0.054020 ******************************************************************************* -------------------------- 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= 0.352844 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1803178165 4.9066973835 2 0.2719516653 7.4001812499 3 0.3290772249 8.9546468010 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.116440901598395 @@ 2 2 -124.024807052798153 @@ 2 3 -123.967681493175434 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.3774 % Double Excitation Contribution : 13.6226 % ||T1||/||T2|| : 2.5181 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 | | 0.260267 | | 2 1 | 1 5 | 21 | | 0.876860 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.098601 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.094933 | | 2 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.106209 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.184529 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.112859 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.102272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.185879 Printed all double excitations greater than 0.073818 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.0001 % Double Excitation Contribution : 18.9999 % ||T1||/||T2|| : 2.0647 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 | | 0.873400 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.170848 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.152834 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.100905 | | 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.248218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9419 Printed all single excitations greater than 0.180000 Printed all double excitations greater than 0.087178 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.5609 % Double Excitation Contribution : 31.4391 % ||T1||/||T2|| : 1.4767 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 | | 0.752560 | | 2 1 | 1 5 | 21 | | -0.284108 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.328584 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.256904 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.203377 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.137132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9387 Printed all single excitations greater than 0.165603 Printed all double excitations greater than 0.112141 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= 0.329077 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180560 4.913287 2 0.272254 7.408400 3 0.329764 8.973332 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= 0.329764 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180550 4.913019 2 0.272242 7.408077 3 0.329744 8.972784 Converged root to diff. 0.000020 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.967014961006996 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5419 % Double Excitation Contribution : 13.4581 % ||T1||/||T2|| : 2.5358 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 | | 0.259834 | | 2 1 | 1 5 | 21 | | 0.877911 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.097629 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.093721 | | 2 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.105890 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.183898 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.111293 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.100510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.186056 Printed all double excitations greater than 0.073371 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.2372 % Double Excitation Contribution : 18.7628 % ||T1||/||T2|| : 2.0808 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 | | 0.874851 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.169358 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.151031 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.099199 | | 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.247118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.180263 Printed all double excitations greater than 0.086632 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.9997 % Double Excitation Contribution : 31.0003 % ||T1||/||T2|| : 1.4919 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 | | 0.755617 | | 2 1 | 1 5 | 21 | | -0.284080 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.329448 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.253060 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.199360 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.135346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.166132 Printed all double excitations greater than 0.111356 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= 0.272242 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181102 4.928031 2 0.272928 7.426747 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= 0.272928 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181093 4.927786 2 0.272917 7.426460 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 -124.023841332027089 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9016 % Double Excitation Contribution : 13.0984 % ||T1||/||T2|| : 2.5758 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 | | 0.258737 | | 2 1 | 1 5 | 21 | | 0.880250 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.095459 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.091070 | | 2 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.105206 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.182451 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.107831 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.096607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.186442 Printed all double excitations greater than 0.072383 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.7610 % Double Excitation Contribution : 18.2390 % ||T1||/||T2|| : 2.1172 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 | | 0.878057 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.165995 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.147056 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.095363 | | 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.244704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9429 Printed all single excitations greater than 0.180844 Printed all double excitations greater than 0.085414 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.181093 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181882 4.949258 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.181882 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181875 4.949078 Converged root to diff. 0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.114883453372627 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3854 % Double Excitation Contribution : 12.6146 % ||T1||/||T2|| : 2.6320 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 | | 0.257355 | | 2 1 | 1 5 | 21 | | 0.883362 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.092411 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.087376 | | 2 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.104236 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.180404 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.103127 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.091325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.186960 Printed all double excitations greater than 0.071034 ******************************************************************************* -------------------------- 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= 0.274166 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1160366758 3.1575185671 2 0.2519899668 6.8569958045 3 0.2636166114 7.1733728970 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.180722042276685 @@ 2 2 -124.044768751225945 @@ 2 3 -124.033142106651113 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4092 % Double Excitation Contribution (+/-): 0.2814 % / 1.3094 % ||T1||/||T2|| : 7.8651 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 | | 0.954150 | | 2 1 | 2 5 | 22 | | -0.205215 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.026885 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.032516 | | 2 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.046365 | | 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | -0.033321 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.042244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198403 Printed all double excitations greater than 0.025226 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7018 % Double Excitation Contribution (+/-): 1.4585 % / 6.8397 % ||T1||/||T2|| : 3.3243 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 | | 0.468953 | | 2 1 | 1 4 | 16 | | -0.798177 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.133191 | | 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | 0.081088 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.093809 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.109848 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.067683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.191522 Printed all double excitations greater than 0.057613 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5263 % Double Excitation Contribution (+/-): 1.1062 % / 5.3675 % ||T1||/||T2|| : 3.8009 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 | | 0.851078 | | 2 1 | 1 4 | 16 | | 0.411134 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.062278 | | 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.078364 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.065564 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.072493 | | 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | -0.052283 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.058504 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.065564 | | 1 1 2 1 | 11 11 1 4 | 36 44 | (-) 1670 | -0.096526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.193418 Printed all double excitations greater than 0.050887 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= 0.263617 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116063 3.158233 2 0.252196 6.862608 3 0.263754 7.177114 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= 0.263754 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116063 3.158235 2 0.252196 6.862608 3 0.263755 7.177126 Converged root to diff. -0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.033004195834621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4171 % Double Excitation Contribution (+/-): 0.2795 % / 1.3035 % ||T1||/||T2|| : 7.8850 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 | | 0.954152 | | 2 1 | 2 5 | 22 | | -0.205246 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.026743 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.032364 | | 2 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.046298 | | 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | -0.033252 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.042039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198411 Printed all double excitations greater than 0.025163 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8178 % Double Excitation Contribution (+/-): 1.4273 % / 6.7549 % ||T1||/||T2|| : 3.3499 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 | | 0.474726 | | 2 1 | 1 4 | 16 | | -0.795594 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.132596 | | 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | 0.080479 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.092192 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.108225 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.066669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.191643 Printed all double excitations greater than 0.057209 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5538 % Double Excitation Contribution (+/-): 1.0959 % / 5.3504 % ||T1||/||T2|| : 3.8096 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 | | 0.848385 | | 2 1 | 1 4 | 16 | | 0.416875 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.063165 | | 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.077795 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.064943 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.071894 | | 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | -0.052714 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.058310 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.065510 | | 1 1 2 1 | 11 11 1 4 | 36 44 | (-) 1670 | -0.095964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.193446 Printed all double excitations greater than 0.050779 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= 0.252196 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116090 3.158970 2 0.252407 6.868352 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= 0.252407 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116090 3.158973 2 0.252407 6.868353 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 -124.044351379442261 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4252 % Double Excitation Contribution (+/-): 0.2774 % / 1.2974 % ||T1||/||T2|| : 7.9058 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 | | 0.954156 | | 2 1 | 2 5 | 22 | | -0.205272 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.026582 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.032214 | | 2 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.046233 | | 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | -0.033176 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.041833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198419 Printed all double excitations greater than 0.025098 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9356 % Double Excitation Contribution (+/-): 1.3945 % / 6.6698 % ||T1||/||T2|| : 3.3764 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 | | 0.480669 | | 2 1 | 1 4 | 16 | | -0.792865 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.132133 | | 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | 0.079930 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.090491 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.106448 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.065543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.191766 Printed all double excitations greater than 0.056796 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.116090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116396 3.167288 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.116396 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116396 3.167293 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 -124.180362834860148 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5123 % Double Excitation Contribution (+/-): 0.2563 % / 1.2314 % ||T1||/||T2|| : 8.1376 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 | | 0.954201 | | 2 1 | 2 5 | 22 | | -0.205582 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.024910 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.030639 | | 2 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.045498 | | 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | -0.032439 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.039357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198507 Printed all double excitations greater than 0.024394 ******************************************************************************* -------------------------- 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= 0.352844 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1803178165 4.9066973835 2 0.2719516653 7.4001812499 3 0.3290772249 8.9546468010 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.116440901598395 @@ 3 2 -124.024807052798153 @@ 3 3 -123.967681493175434 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.3774 % Double Excitation Contribution : 13.6226 % ||T1||/||T2|| : 2.5181 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 | | 0.260267 | | 3 1 | 1 5 | 21 | | 0.876860 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.094933 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.098601 | | 3 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.106209 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.102272 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.184529 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.112859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.185879 Printed all double excitations greater than 0.073818 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.0001 % Double Excitation Contribution : 18.9999 % ||T1||/||T2|| : 2.0647 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 | | 0.873400 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.248218 | | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.152834 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.100905 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.170848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9419 Printed all single excitations greater than 0.180000 Printed all double excitations greater than 0.087178 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.5609 % Double Excitation Contribution : 31.4391 % ||T1||/||T2|| : 1.4767 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 | | 0.752560 | | 3 1 | 1 5 | 21 | | -0.284108 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.328584 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.203377 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.256904 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.137132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9387 Printed all single excitations greater than 0.165603 Printed all double excitations greater than 0.112141 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= 0.329077 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180560 4.913287 2 0.272254 7.408400 3 0.329764 8.973332 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= 0.329764 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180550 4.913019 2 0.272242 7.408077 3 0.329744 8.972784 Converged root to diff. 0.000020 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.967014961006996 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5419 % Double Excitation Contribution : 13.4581 % ||T1||/||T2|| : 2.5358 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 | | 0.259834 | | 3 1 | 1 5 | 21 | | 0.877911 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.093721 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.097629 | | 3 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.105890 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.100510 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.183898 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.111293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.186056 Printed all double excitations greater than 0.073371 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.2372 % Double Excitation Contribution : 18.7628 % ||T1||/||T2|| : 2.0808 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 | | 0.874851 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.247118 | | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.151031 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.099199 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.169358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.180263 Printed all double excitations greater than 0.086632 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.9997 % Double Excitation Contribution : 31.0003 % ||T1||/||T2|| : 1.4919 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 | | 0.755617 | | 3 1 | 1 5 | 21 | | -0.284080 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.329448 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.199360 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.253060 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.135346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.166132 Printed all double excitations greater than 0.111356 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= 0.272242 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181102 4.928031 2 0.272928 7.426747 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= 0.272928 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181093 4.927786 2 0.272917 7.426460 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 -124.023841332027089 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9016 % Double Excitation Contribution : 13.0984 % ||T1||/||T2|| : 2.5758 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 | | 0.258737 | | 3 1 | 1 5 | 21 | | 0.880250 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.091070 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.095459 | | 3 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.105206 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.096607 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.182451 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.107831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.186442 Printed all double excitations greater than 0.072383 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.7610 % Double Excitation Contribution : 18.2390 % ||T1||/||T2|| : 2.1172 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 | | 0.878057 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.244704 | | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.147056 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.095363 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.165995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9429 Printed all single excitations greater than 0.180844 Printed all double excitations greater than 0.085414 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.181093 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181882 4.949258 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.181882 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181875 4.949078 Converged root to diff. 0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.114883453372627 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3854 % Double Excitation Contribution : 12.6146 % ||T1||/||T2|| : 2.6320 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 | | 0.257355 | | 3 1 | 1 5 | 21 | | 0.883362 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.087376 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.092411 | | 3 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.104236 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.091325 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.180404 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.103127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.186960 Printed all double excitations greater than 0.071034 ******************************************************************************* -------------------------- 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= 0.274166 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1160366758 3.1575185671 2 0.2519899668 6.8569958045 3 0.2636166114 7.1733728970 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.180722042276685 @@ 3 2 -124.044768751225945 @@ 3 3 -124.033142106651098 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4092 % Double Excitation Contribution (+/-): 0.2814 % / 1.3094 % ||T1||/||T2|| : 7.8651 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 | | 0.954150 | | 3 1 | 2 5 | 22 | | -0.205215 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.032516 | | 3 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.046365 | | 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | -0.033321 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.042244 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.026885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198403 Printed all double excitations greater than 0.025226 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7018 % Double Excitation Contribution (+/-): 1.4585 % / 6.8397 % ||T1||/||T2|| : 3.3243 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 | | 0.468953 | | 3 1 | 1 4 | 16 | | -0.798177 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.133191 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.109848 | | 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | 0.081088 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.093809 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.067683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.191522 Printed all double excitations greater than 0.057613 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5263 % Double Excitation Contribution (+/-): 1.1062 % / 5.3675 % ||T1||/||T2|| : 3.8009 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 | | 0.851078 | | 3 1 | 1 4 | 16 | | 0.411134 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.062278 | | 3 1 1 1 | 4 4 3 5 | 14 48 | (-) 1800 | -0.096526 | | 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.072493 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.065564 | | 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | -0.052283 | | 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.078364 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.058504 | | 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.065564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.193418 Printed all double excitations greater than 0.050887 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= 0.263617 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116063 3.158233 2 0.252196 6.862608 3 0.263754 7.177114 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= 0.263754 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116063 3.158235 2 0.252196 6.862608 3 0.263755 7.177126 Converged root to diff. -0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.033004195834621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4171 % Double Excitation Contribution (+/-): 0.2795 % / 1.3035 % ||T1||/||T2|| : 7.8850 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 | | 0.954152 | | 3 1 | 2 5 | 22 | | -0.205246 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.032364 | | 3 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.046298 | | 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | -0.033252 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.042039 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.026743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198411 Printed all double excitations greater than 0.025163 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8178 % Double Excitation Contribution (+/-): 1.4273 % / 6.7549 % ||T1||/||T2|| : 3.3499 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 | | 0.474726 | | 3 1 | 1 4 | 16 | | -0.795594 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.132596 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.108225 | | 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | 0.080479 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.092192 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.066669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.191643 Printed all double excitations greater than 0.057209 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5538 % Double Excitation Contribution (+/-): 1.0959 % / 5.3504 % ||T1||/||T2|| : 3.8096 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 | | 0.848385 | | 3 1 | 1 4 | 16 | | 0.416875 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.063165 | | 3 1 1 1 | 4 4 3 5 | 14 48 | (-) 1800 | -0.095964 | | 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.071894 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.065510 | | 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | -0.052714 | | 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.077795 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.058310 | | 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.064943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.193446 Printed all double excitations greater than 0.050779 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= 0.252196 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116090 3.158970 2 0.252407 6.868352 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= 0.252407 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116090 3.158973 2 0.252407 6.868353 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 -124.044351379442261 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4252 % Double Excitation Contribution (+/-): 0.2774 % / 1.2974 % ||T1||/||T2|| : 7.9058 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 | | 0.954156 | | 3 1 | 2 5 | 22 | | -0.205272 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.032214 | | 3 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.046233 | | 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | -0.033176 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.041833 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.026582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198419 Printed all double excitations greater than 0.025098 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9356 % Double Excitation Contribution (+/-): 1.3945 % / 6.6698 % ||T1||/||T2|| : 3.3764 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 | | 0.480669 | | 3 1 | 1 4 | 16 | | -0.792865 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.132133 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.106448 | | 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | 0.079930 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.090491 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.065543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.191766 Printed all double excitations greater than 0.056796 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.116090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116396 3.167288 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.116396 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116396 3.167293 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 -124.180362834860148 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5123 % Double Excitation Contribution (+/-): 0.2563 % / 1.2314 % ||T1||/||T2|| : 8.1376 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 | | 0.954201 | | 3 1 | 2 5 | 22 | | -0.205582 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.030639 | | 3 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.045498 | | 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | -0.032439 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.039357 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.024910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198507 Printed all double excitations greater than 0.024394 ******************************************************************************* -------------------------- 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= 0.423966 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1811758341 4.9300452313 2 0.1846314777 5.0240780773 3 0.3634021250 9.8886748455 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.115582883954502 @@ 4 2 -124.112127240341437 @@ 4 3 -123.933356593076510 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.8407 % Double Excitation Contribution : 24.1593 % ||T1||/||T2|| : 1.7718 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 | | 0.608426 | | 3 2 | 1 1 | 11 | | 0.608426 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.165543 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.179434 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.162976 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.162976 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.179434 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.165543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.174173 Printed all double excitations greater than 0.098304 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.4705 % Double Excitation Contribution : 23.5295 % ||T1||/||T2|| : 1.8028 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 | | -0.610958 | | 3 2 | 1 1 | 11 | | 0.610958 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.162554 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.179535 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.162554 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.162554 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.179535 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.162554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.174895 Printed all double excitations greater than 0.097015 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5749 % Double Excitation Contribution : 97.4251 % ||T1||/||T2|| : 0.1626 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 | | 0.038628 | | 3 2 | 1 1 | 11 | | 0.038628 | | 4 1 | 1 5 | 9 | | -0.150558 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.918369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9322 Printed all single excitations greater than 0.032093 Printed all double excitations greater than 0.197408 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= 0.363402 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183592 4.995802 2 0.186899 5.085782 3 0.365843 9.955100 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= 0.365843 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183503 4.993373 2 0.186816 5.083514 3 0.365749 9.952544 Converged root to diff. 0.000094 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.931009453196197 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.9681 % Double Excitation Contribution : 23.0319 % ||T1||/||T2|| : 1.8281 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 | | 0.613069 | | 3 2 | 1 1 | 11 | | 0.613069 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.159843 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.175885 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.156898 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.156898 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.175885 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.159843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.175463 Printed all double excitations greater than 0.095983 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.6338 % Double Excitation Contribution : 22.3662 % ||T1||/||T2|| : 1.8631 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 | | -0.615727 | | 3 2 | 1 1 | 11 | | 0.615727 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.156181 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.176148 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.156181 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.156181 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.176148 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.156181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.176220 Printed all double excitations greater than 0.094586 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6176 % Double Excitation Contribution : 97.3824 % ||T1||/||T2|| : 0.1640 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 | | 0.039319 | | 3 2 | 1 1 | 11 | | 0.039319 | | 4 1 | 1 5 | 9 | | -0.151651 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.917730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9318 Printed all single excitations greater than 0.032358 Printed all double excitations greater than 0.197365 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= 0.186816 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189220 5.148946 2 0.192181 5.229509 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= 0.192181 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189079 5.145098 2 0.192046 5.225831 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= 0.192046 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189083 5.145217 2 0.192050 5.225947 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.104708708787300 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.5809 % Double Excitation Contribution : 20.4191 % ||T1||/||T2|| : 1.9742 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 | | 0.623721 | | 3 2 | 1 1 | 11 | | 0.623721 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.146110 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.166943 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.142333 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.142333 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.166943 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.146110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.178416 Printed all double excitations greater than 0.090375 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.3081 % Double Excitation Contribution : 19.6919 % ||T1||/||T2|| : 2.0195 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 | | -0.626573 | | 3 2 | 1 1 | 11 | | 0.626573 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.140980 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.167560 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.140980 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.140980 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.167560 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.140980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.179230 Printed all double excitations greater than 0.088751 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.189083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189157 5.147230 Converged root to diff. -0.000074 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.107601494063346 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.6181 % Double Excitation Contribution : 20.3819 % ||T1||/||T2|| : 1.9764 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 | | 0.623869 | | 3 2 | 1 1 | 11 | | 0.623869 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.145898 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.166838 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.142109 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.142109 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.166838 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.145898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.178458 Printed all double excitations greater than 0.090293 ******************************************************************************* -------------------------- 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= 0.383704 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1842613259 5.0140057331 2 0.1847823711 5.0281840958 3 0.3017253111 8.2103633661 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.112497392193376 @@ 4 2 -124.111976346934071 @@ 4 3 -123.995033406957816 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9624 % Double Excitation Contribution (+/-): 2.4886 % / 6.5489 % ||T1||/||T2|| : 3.1725 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 | | 0.666425 | | 3 2 | 1 1 | 11 | | 0.666425 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.084991 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.092057 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.097121 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.081445 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.081445 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.092057 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.097121 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.084991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.190748 Printed all double excitations greater than 0.060125 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5596 % Double Excitation Contribution (+/-): 2.5485 % / 6.8919 % ||T1||/||T2|| : 3.0972 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 | | -0.664964 | | 3 2 | 1 1 | 11 | | 0.664964 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.087465 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.092811 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.097665 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.082482 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.082482 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.092811 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.097665 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.087465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.190326 Printed all double excitations greater than 0.061450 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9204 % Double Excitation Contribution (+/-): 14.9103 % / 83.1692 % ||T1||/||T2|| : 0.1399 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 | | -0.096998 | | 3 2 | 1 1 | 11 | | 0.096998 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 586 | -0.238959 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.368392 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.836431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.027716 Printed all double excitations greater than 0.198070 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= 0.301725 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186739 5.081438 2 0.187516 5.102567 3 0.305768 8.320381 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= 0.305768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186632 5.078526 2 0.187394 5.099257 3 0.305578 8.315213 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= 0.305578 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186631 5.078484 2 0.187393 5.099218 3 0.305587 8.315457 Converged root to diff. -0.000009 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.991171286921755 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5971 % Double Excitation Contribution (+/-): 2.3428 % / 6.0600 % ||T1||/||T2|| : 3.3016 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 | | 0.668915 | | 3 2 | 1 1 | 11 | | 0.668915 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.080126 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.089115 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.094434 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.076174 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.076174 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.089115 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.094434 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.080126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.191413 Printed all double excitations greater than 0.057975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2010 % Double Excitation Contribution (+/-): 2.3947 % / 6.4043 % ||T1||/||T2|| : 3.2195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.667494 | | 3 2 | 1 1 | 11 | | 0.667494 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.083029 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.089762 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.094884 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.077404 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.077404 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.089762 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.094884 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.083029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.190998 Printed all double excitations greater than 0.059326 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9846 % Double Excitation Contribution (+/-): 14.6539 % / 83.3614 % ||T1||/||T2|| : 0.1423 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 | | -0.098645 | | 3 2 | 1 1 | 11 | | 0.098645 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 586 | -0.234138 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.365170 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.838017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.028175 Printed all double excitations greater than 0.198005 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= 0.187393 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189613 5.159633 2 0.190695 5.189069 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= 0.190695 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189543 5.157736 2 0.190610 5.186766 Converged root to diff. 0.000085 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.106148552699992 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3330 % Double Excitation Contribution (+/-): 2.1690 % / 5.4979 % ||T1||/||T2|| : 3.4703 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 | | 0.671801 | | 3 2 | 1 1 | 11 | | 0.671801 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.074282 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.085496 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.091052 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.069890 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.069890 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.085496 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.091052 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.074282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.192180 Printed all double excitations greater than 0.055379 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9498 % Double Excitation Contribution (+/-): 2.2111 % / 5.8391 % ||T1||/||T2|| : 3.3797 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 | | -0.670445 | | 3 2 | 1 1 | 11 | | 0.670445 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.077651 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.085994 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.091380 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.071317 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.071317 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.085994 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.091380 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.077651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.191781 Printed all double excitations greater than 0.056746 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.189543 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189573 5.158545 Converged root to diff. -0.000030 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.107185658702193 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3390 % Double Excitation Contribution (+/-): 2.1676 % / 5.4934 % ||T1||/||T2|| : 3.4718 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 | | 0.671823 | | 3 2 | 1 1 | 11 | | 0.671823 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.074231 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.085471 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.091024 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.069844 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.069844 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.085471 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.091024 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.074231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.192186 Printed all double excitations greater than 0.055357 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -123.9969905139 Total MP2 energy: -124.2648901469 Total CC2 energy: -124.2811156625 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1697713 | 4.61971 | 37260.500 | 85.51 | | ^1A1 | 2 | 0.1734014 | 4.71849 | 38057.211 | 89.26 | | ^1A1 | 3 | 0.3365058 | 9.15679 | 73854.481 | 92.57 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1693969 | 4.60952 | 37178.318 | 95.76 | | ^3A1 | 2 | 0.1735984 | 4.72385 | 38100.444 | 95.44 | | ^3A1 | 3 | 0.2197952 | 5.98093 | 48239.461 | 98.94 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1788093 | 4.86565 | 39244.113 | 91.81 | | ^1B1 | 2 | 0.2811045 | 7.64924 | 61695.301 | 90.33 | | ^1B1 | 3 | 0.3548604 | 9.65624 | 77882.865 | 93.07 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1052348 | 2.86358 | 23096.369 | 99.11 | | ^3B1 | 2 | 0.2599312 | 7.07309 | 57048.294 | 97.14 | | ^3B1 | 3 | 0.2710352 | 7.37524 | 59485.360 | 96.79 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1788093 | 4.86565 | 39244.113 | 91.81 | | ^1B2 | 2 | 0.2811045 | 7.64924 | 61695.301 | 90.33 | | ^1B2 | 3 | 0.3548604 | 9.65624 | 77882.865 | 93.07 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1052348 | 2.86358 | 23096.369 | 99.11 | | ^3B2 | 2 | 0.2599312 | 7.07309 | 57048.294 | 97.14 | | ^3B2 | 3 | 0.2710352 | 7.37524 | 59485.360 | 96.79 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1734022 | 4.71851 | 38057.386 | 86.10 | | ^1A2 | 2 | 0.1758995 | 4.78647 | 38605.480 | 87.06 | | ^1A2 | 3 | 0.5849646 | 15.91770 | 128384.883 | 86.06 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1735989 | 4.72387 | 38100.562 | 95.44 | | ^3A2 | 2 | 0.1751232 | 4.76534 | 38435.102 | 95.11 | | ^3A2 | 3 | 0.5862686 | 15.95318 | 128671.080 | 94.50 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1113443320 2 ^1A1 -124.1077142496 3 ^1A1 -123.9446098856 1 ^3A1 -124.1117187813 2 ^3A1 -124.1075172640 3 ^3A1 -124.0613205015 1 ^1B1 -124.1023063250 2 ^1B1 -124.0000111839 3 ^1B1 -123.9262552148 1 ^3B1 -124.1758808598 2 ^3B1 -124.0211845085 3 ^3B1 -124.0100804158 1 ^1B2 -124.1023063250 2 ^1B2 -124.0000111839 3 ^1B2 -123.9262552148 1 ^3B2 -124.1758808598 2 ^3B2 -124.0211845085 3 ^3B2 -124.0100804158 1 ^1A2 -124.1077134492 2 ^1A2 -124.1052161533 3 ^1A2 -123.6961510890 1 ^3A2 -124.1075167282 2 ^3A2 -124.1059924527 3 ^3A2 -123.6948470787 Total SCF energy: -123.9969905139 Total RSTAR energy: -124.2811156625 Total CCSD energy: -124.2823750085 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2143620 | 5.83309 | 47047.016 | 92.25 | | ^1A1 | 2 | 0.2311378 | 6.28958 | 50728.890 | 92.10 | | ^1A1 | 3 | 0.3585694 | 9.75717 | 78696.882 | 91.56 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2024209 | 5.50815 | 44426.254 | 97.33 | | ^3A1 | 2 | 0.2105490 | 5.72933 | 46210.169 | 97.09 | | ^3A1 | 3 | 0.2184181 | 5.94346 | 47937.230 | 98.69 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1855881 | 5.05011 | 40731.876 | 92.09 | | ^1B1 | 2 | 0.2800676 | 7.62103 | 61467.743 | 90.68 | | ^1B1 | 3 | 0.3528438 | 9.60137 | 77440.271 | 85.35 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1142173 | 3.10801 | 25067.807 | 99.09 | | ^3B1 | 2 | 0.2605829 | 7.09082 | 57191.339 | 97.54 | | ^3B1 | 3 | 0.2741661 | 7.46044 | 60172.511 | 96.62 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1855881 | 5.05011 | 40731.876 | 92.09 | | ^1B2 | 2 | 0.2800676 | 7.62103 | 61467.743 | 90.68 | | ^1B2 | 3 | 0.3528438 | 9.60137 | 77440.271 | 85.35 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1142173 | 3.10801 | 25067.807 | 99.09 | | ^3B2 | 2 | 0.2605829 | 7.09082 | 57191.339 | 97.54 | | ^3B2 | 3 | 0.2741661 | 7.46044 | 60172.511 | 96.62 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2143591 | 5.83301 | 47046.382 | 91.34 | | ^1A2 | 2 | 0.2159164 | 5.87538 | 47388.166 | 92.06 | | ^1A2 | 3 | 0.4239659 | 11.53670 | 93049.762 | 4.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2105446 | 5.72921 | 46209.202 | 97.09 | | ^3A2 | 2 | 0.2139010 | 5.82054 | 46945.835 | 96.86 | | ^3A2 | 3 | 0.3837040 | 10.44112 | 84213.290 | 2.64 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.0680130275 2 ^1A1 -124.0512371772 3 ^1A1 -123.9238056280 1 ^3A1 -124.0799540973 2 ^3A1 -124.0718259829 3 ^3A1 -124.0639569155 1 ^1B1 -124.0967869246 2 ^1B1 -124.0023073626 3 ^1B1 -123.9295311695 1 ^3B1 -124.1681576766 2 ^3B1 -124.0217920898 3 ^3B1 -124.0082088713 1 ^1B2 -124.0967869246 2 ^1B2 -124.0023073626 3 ^1B2 -123.9295311695 1 ^3B2 -124.1681576766 2 ^3B2 -124.0217920898 3 ^3B2 -124.0082088713 1 ^1A2 -124.0680159191 2 ^1A2 -124.0664586348 3 ^1A2 -123.8584090922 1 ^3A2 -124.0718303882 2 ^3A2 -124.0684740441 3 ^3A2 -123.8986710232 Total SCF energy: -123.9969905139 Total RSTAR energy: -124.2823750085 Total CC3 energy: -124.2967587181 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1888861 | 5.13985 | 41455.697 | 76.64 | | ^1A1 | 2 | 0.1891592 | 5.14728 | 41515.640 | 83.16 | | ^1A1 | 3 | 0.3444485 | 9.37292 | 75597.708 | 84.08 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1853752 | 5.04431 | 40685.143 | 92.70 | | ^3A1 | 2 | 0.1895887 | 5.15897 | 41609.909 | 92.34 | | ^3A1 | 3 | 0.2186790 | 5.95056 | 47994.492 | 98.01 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1818753 | 4.94908 | 39917.006 | 87.39 | | ^1B1 | 2 | 0.2729174 | 7.42646 | 59898.442 | 81.76 | | ^1B1 | 3 | 0.3297438 | 8.97278 | 72370.389 | 69.00 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1163959 | 3.16729 | 25545.943 | 98.51 | | ^3B1 | 2 | 0.2524073 | 6.86835 | 55397.007 | 91.94 | | ^3B1 | 3 | 0.2637545 | 7.17713 | 57887.426 | 93.55 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1818753 | 4.94908 | 39917.006 | 87.39 | | ^1B2 | 2 | 0.2729174 | 7.42646 | 59898.442 | 81.76 | | ^1B2 | 3 | 0.3297438 | 8.97278 | 72370.389 | 69.00 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1163959 | 3.16729 | 25545.943 | 98.51 | | ^3B2 | 2 | 0.2524073 | 6.86835 | 55397.007 | 91.94 | | ^3B2 | 3 | 0.2637545 | 7.17713 | 57887.426 | 93.55 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1891572 | 5.14723 | 41515.212 | 79.62 | | ^1A2 | 2 | 0.1920500 | 5.22595 | 42150.105 | 80.31 | | ^1A2 | 3 | 0.3657493 | 9.95254 | 80272.684 | 2.62 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1895731 | 5.15855 | 41606.477 | 92.34 | | ^3A2 | 2 | 0.1906102 | 5.18677 | 41834.095 | 91.95 | | ^3A2 | 3 | 0.3055874 | 8.31546 | 67068.688 | 1.98 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1078726641 2 ^1A1 -124.1075995427 3 ^1A1 -123.9523102122 1 ^3A1 -124.1113835667 2 ^3A1 -124.1071700214 3 ^3A1 -124.0780797182 1 ^1B1 -124.1148834534 2 ^1B1 -124.0238413320 3 ^1B1 -123.9670149610 1 ^3B1 -124.1803628349 2 ^3B1 -124.0443513794 3 ^3B1 -124.0330041958 1 ^1B2 -124.1148834534 2 ^1B2 -124.0238413320 3 ^1B2 -123.9670149610 1 ^3B2 -124.1803628349 2 ^3B2 -124.0443513794 3 ^3B2 -124.0330041958 1 ^1A2 -124.1076014941 2 ^1A2 -124.1047087088 3 ^1A2 -123.9310094532 1 ^3A2 -124.1071856587 2 ^3A2 -124.1061485527 3 ^3A2 -123.9911712869 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1869.914 255.173 Date and time (Linux) : Wed Oct 9 15:39:11 2019 Host name : nazare087.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 31 minutes 10 seconds Total wall time used in DALTON: 4 minutes 15 seconds Date and time (Linux) : Wed Oct 9 15:39:11 2019 Host name : nazare087.cluster