************************************************************************ *************** 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 15:31:58 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 2.100 ******************************************************************* *********** 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 0.77045339 Isotope 1 5 : 0.00000000 0.00000000 -1.32954661 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- B 11.009305 F 18.998403 Total mass: 30.007708 amu Natural abundance: 80.100 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- B 1 5.0000 27 15 [9s4p1d|3s2p1d] F 1 9.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 54 30 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.3295466052 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7704533948 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 : 1.111272 0.000000 Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.111272 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 8.607659 0.000000 1.000000 0.000000 IC 8.607659 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 58712.72 MHz ( 1.958445 cm-1) @ Nuclear repulsion energy : 21.428571428571 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 0.28634753 0.72782277 2.42775544 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 -26.385885 -7.715483 -1.764054 -0.793330 -0.377956 -0.148392 Huckel EWMO eigenvalues for symmetry : 2 -0.784747 -0.255153 Huckel EWMO eigenvalues for symmetry : 3 -0.784747 -0.255153 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:31:58 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 -123.850948492 1.91D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.998719 @ MULPOP B 0.16; F -0.16; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.059548118 4.55D-01 -2.09D-01 5 1 1 0 Virial theorem: -V/T = 1.992310 @ MULPOP B -0.06; F 0.06; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -124.073118008 1.38D-01 -1.36D-02 5 1 1 0 Virial theorem: -V/T = 1.997097 @ MULPOP B -0.12; F 0.12; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -124.074440546 5.74D-02 -1.32D-03 5 1 1 0 Virial theorem: -V/T = 1.995108 @ MULPOP B -0.11; F 0.11; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -124.074610237 8.35D-03 -1.70D-04 5 1 1 0 Virial theorem: -V/T = 1.995761 @ MULPOP B -0.12; F 0.12; ----------------------------------------------------------------------------- @ 6 -124.074617476 1.33D-03 -7.24D-06 5 1 1 0 Virial theorem: -V/T = 1.995698 @ MULPOP B -0.12; F 0.12; ----------------------------------------------------------------------------- @ 7 -124.074617581 1.03D-04 -1.05D-07 5 1 1 0 Virial theorem: -V/T = 1.995709 @ MULPOP B -0.12; F 0.12; ----------------------------------------------------------------------------- @ 8 -124.074617582 1.76D-05 -1.17D-09 5 1 1 0 Virial theorem: -V/T = 1.995708 @ MULPOP B -0.12; F 0.12; ----------------------------------------------------------------------------- @ 9 -124.074617583 2.57D-06 -4.01D-11 5 1 1 0 Virial theorem: -V/T = 1.995708 @ MULPOP B -0.12; F 0.12; ----------------------------------------------------------------------------- @ 10 -124.074617583 3.49D-07 -1.02D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -124.074617582503 3.49D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 14 Orbital occupations : 5 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.41632402 -7.68630924 -1.79209520 -0.92102032 -0.38360683 0.24395789 0.46103071 0.82365975 0.88435051 1.28993539 1.71072497 1.82828493 2.34431038 3.88265598 4.71474858 8.00471622 2 B1 -0.80582578 0.13251104 0.49073096 1.09778931 1.48738669 4.13693351 3 B2 -0.80582578 0.13251104 0.49073096 1.09778931 1.48738669 4.13693351 4 A2 0.88435051 3.88265598 E(LUMO) : 0.13251104 au (symmetry 2) - E(HOMO) : -0.38360683 au (symmetry 1) ------------------------------------------ gap : 0.51611787 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.035 0.009 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.074617582503 @ Nuclear repulsion: 21.428571428571 @ Electronic energy: -145.503189011074 @ Final gradient norm: 0.000000348687 Date and time (Linux) : Wed Oct 9 15:31:58 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 0.0003 1.0034 -0.0231 0.0034 -0.0274 -0.0968 -0.5109 2 B :s 0.0007 0.0189 0.2979 0.5000 0.6587 -0.2873 -2.2665 3 B :s -0.0001 -0.0069 -0.1494 -0.2747 0.2560 1.0821 3.2054 4 B :pz 0.0003 0.0154 0.2809 0.4252 -0.5720 0.1403 0.8239 5 B :pz 0.0001 -0.0076 -0.1369 -0.2395 0.1373 1.1272 -0.8588 6 B :dxx 0.0001 -0.0022 -0.0165 -0.0193 0.0123 -0.0355 -0.1925 7 B :dyy 0.0001 -0.0022 -0.0165 -0.0193 0.0123 -0.0355 -0.1925 8 B :dzz -0.0000 0.0014 0.0357 0.0469 -0.0356 0.0069 -0.1739 9 F :s 1.0007 0.0003 0.0024 0.0067 -0.0056 0.0335 0.0214 10 F :s 0.0049 0.0064 0.9459 -0.2429 -0.1267 -0.1898 0.0363 11 F :s -0.0025 -0.0151 -0.1856 -0.2724 0.0347 -0.8118 -0.1895 12 F :pz -0.0014 -0.0051 -0.1684 -0.9100 0.1685 0.0013 -0.1152 13 F :pz 0.0013 0.0075 0.0858 0.1461 -0.0395 0.0327 0.1161 14 F :dxx -0.0007 0.0002 0.0006 -0.0012 0.0018 0.0175 0.0078 15 F :dyy -0.0007 0.0002 0.0006 -0.0012 0.0018 0.0175 0.0078 16 F :dzz -0.0006 0.0011 0.0149 0.0199 -0.0054 0.0083 0.0064 Orbital 8 9 10 11 12 13 14 1 B :s 0.0241 0.0000 -0.9295 -0.2955 0.0488 -0.8348 0.0000 2 B :s 0.2393 0.0000 -4.2718 0.4209 1.0756 -2.2490 0.0000 3 B :s -0.7934 -0.0000 2.3449 1.4059 0.1190 1.4998 -0.0000 4 B :pz 0.5745 0.0000 -1.9262 -1.4909 1.1678 -2.1788 0.0000 5 B :pz -0.8516 -0.0000 1.2194 0.7893 -0.2481 0.5388 -0.0000 6 B :dxx 0.3262 0.4981 0.3162 -0.5079 -0.4502 -0.1908 0.0696 7 B :dyy 0.3262 -0.4981 0.3162 -0.5079 -0.4502 -0.1908 -0.0696 8 B :dzz -0.4795 -0.0000 0.0361 -1.1227 0.4388 -0.6475 -0.0000 9 F :s -0.0529 0.0000 0.0528 0.2449 -0.0114 -0.7066 0.0000 10 F :s -0.2914 0.0000 0.5324 1.1186 -0.1676 -2.6866 0.0000 11 F :s 1.0250 -0.0000 0.6070 -0.0851 -1.1826 5.6963 -0.0000 12 F :pz 0.5502 -0.0000 0.3215 -0.0547 1.3189 -0.0428 -0.0000 13 F :pz -0.4326 0.0000 -1.7934 -0.6594 -1.1294 -1.3499 0.0000 14 F :dxx -0.0147 0.0155 0.0386 0.0527 -0.0059 -0.0801 -0.5027 15 F :dyy -0.0147 -0.0155 0.0386 0.0527 -0.0059 -0.0801 0.5027 16 F :dzz -0.0035 -0.0000 -0.0262 0.0684 0.0161 -0.2504 -0.0000 Orbital 15 1 B :s -0.9008 2 B :s -3.4450 3 B :s 1.8687 4 B :pz -2.2303 5 B :pz 1.0443 6 B :dxx 0.1544 7 B :dyy 0.1544 8 B :dzz -0.2437 9 F :s -0.3417 10 F :s -1.2814 11 F :s 3.1196 12 F :pz -0.0445 13 F :pz -1.2728 14 F :dxx -0.3205 15 F :dyy -0.3205 16 F :dzz 0.6287 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :px -0.2585 -0.5342 1.7422 -0.2996 -0.3561 0.4880 2 B :px 0.0936 -0.5933 -1.7131 -0.0428 -0.1943 -0.1905 3 B :dxz -0.0557 -0.0111 -0.0317 -1.2570 -0.4086 0.4237 4 F :px -0.9272 0.3340 -0.1568 0.3673 -1.3004 0.1185 5 F :px 0.0300 0.1612 -0.0174 0.4631 2.0654 -0.4979 6 F :dxz 0.0240 0.0054 -0.0312 0.0298 0.0508 1.0463 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :py -0.2585 -0.5342 1.7422 -0.2996 -0.3561 0.4880 2 B :py 0.0936 -0.5933 -1.7131 -0.0428 -0.1943 -0.1905 3 B :dyz -0.0557 -0.0111 -0.0317 -1.2570 -0.4086 0.4237 4 F :py -0.9272 0.3340 -0.1568 0.3673 -1.3004 0.1185 5 F :py 0.0300 0.1612 -0.0174 0.4631 2.0654 -0.4979 6 F :dyz 0.0240 0.0054 -0.0312 0.0298 0.0508 1.0463 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 B :dxy -0.9962 -0.1391 2 F :dxy -0.0310 1.0054 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 15:31:58 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 : -124.3287062513330881 Iter. 1: Coupled cluster CC2 energy : -124.3284633802283707 Iter. 2: Coupled cluster CC2 energy : -124.3313983391370812 Iter. 3: Coupled cluster CC2 energy : -124.3322304571452861 Iter. 4: Coupled cluster CC2 energy : -124.3322123017292995 Iter. 5: Coupled cluster CC2 energy : -124.3322080987072411 Iter. 6: Coupled cluster CC2 energy : -124.3322092818381464 Iter. 7: Coupled cluster CC2 energy : -124.3322093341100043 Iter. 8: Coupled cluster CC2 energy : -124.3322092425879219 Iter. 9: Coupled cluster CC2 energy : -124.3322092416217970 CC2 energy converged to within 0.10D-07 is -124.332209241622 Final 2-norm of the CC vector function: 4.02175661D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0746175825 Total MP2 energy: -124.3287062513 Total CC2 energy: -124.3322092416 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3902 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 56 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3865294054 10.5180001589 2 0.5372527392 14.6193907036 3 0.5838761845 15.8880791869 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.945679836216982 @@ 1 2 -123.794956502445743 @@ 1 3 -123.748333057141394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6551 % Double Excitation Contribution : 2.3449 % ||T1||/||T2|| : 6.4533 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 | | 0.981729 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.043154 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.095868 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.032838 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.033708 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.032836 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.033708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.197641 Printed all double excitations greater than 0.030626 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9821 % Double Excitation Contribution : 4.0179 % ||T1||/||T2|| : 4.8876 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 | | 0.671891 | | 3 3 | 1 1 | 61 | | -0.671895 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.072212 | | 2 2 2 2 | 2 1 1 1 | 57 56 | 1652 | 0.042596 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.072216 | | 3 3 3 3 | 2 1 1 1 | 62 61 | 1952 | -0.042596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.195941 Printed all double excitations greater than 0.040090 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2632 % Double Excitation Contribution : 3.7368 % ||T1||/||T2|| : 5.0755 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.763174 | | 2 2 | 1 1 | 56 | | 0.411708 | | 3 3 | 1 1 | 61 | | 0.411703 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.038670 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.047422 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.078462 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.047420 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.063115 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.063116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.196228 Printed all double excitations greater than 0.038662 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 56 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3463260654 9.4240116270 2 0.4822829846 13.1235875924 3 0.5008912211 13.6299434649 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.985883176242609 @@ 1 2 -123.849926257000973 @@ 1 3 -123.831318020515113 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5191 % Double Excitation Contribution (+/-): 0.1170 % / 0.3639 % ||T1||/||T2|| : 14.3853 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 | | 0.982906 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.032186 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.019445 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.013990 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.015542 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.013992 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.015542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.199519 Printed all double excitations greater than 0.013870 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7544 % Double Excitation Contribution (+/-): 0.0609 % / 0.1847 % ||T1||/||T2|| : 20.1552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.967405 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 5 5 | 50 46 | (-) 1271 | 0.010199 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.010410 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | 0.016277 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | 0.016277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.199754 Printed all double excitations greater than 0.009911 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7703 % Double Excitation Contribution (+/-): 0.6092 % / 0.6205 % ||T1||/||T2|| : 8.9622 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 | | 0.660265 | | 3 3 | 1 1 | 61 | | 0.660245 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.050259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9351 Printed all single excitations greater than 0.198766 Printed all double excitations greater than 0.022178 ******************************************************************************* -------------------------- 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. 22 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 0.2655403425 7.2257202839 2 0.5322956723 14.4845020529 3 0.6335143807 17.2388032161 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.066668899088143 @@ 2 2 -123.799913569298752 @@ 2 3 -123.698694860908901 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6277 % Double Excitation Contribution : 2.3723 % ||T1||/||T2|| : 6.4151 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 | | 0.969873 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.051168 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.050432 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.055074 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.044450 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.046067 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.031446 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.044450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.197614 Printed all double excitations greater than 0.030804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4060 % Double Excitation Contribution : 2.5940 % ||T1||/||T2|| : 6.1278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.968589 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.127357 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.033891 | | 2 1 1 1 | 1 5 2 4 | 6 38 | 1412 | -0.039425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197389 Printed all double excitations greater than 0.032212 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7088 % Double Excitation Contribution : 5.2912 % ||T1||/||T2|| : 4.2307 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 | | 0.938014 | | 2 1 | 2 4 | 17 | | -0.208521 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 5 3 | 23 27 | 1011 | -0.062083 | | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.101625 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.089294 | | 2 1 1 1 | 3 6 3 3 | 13 28 | 1039 | 0.046062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.194637 Printed all double excitations greater than 0.046005 ******************************************************************************* -------------------------- 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. 22 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 0.1497580008 4.0751224980 2 0.5025027332 13.6737949409 3 0.6098674864 16.5953384892 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.182451240833615 @@ 2 2 -123.829706508375651 @@ 2 3 -123.722341755237636 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7372 % Double Excitation Contribution (+/-): 0.0538 % / 0.2090 % ||T1||/||T2|| : 19.4823 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 | | 0.953838 | | 2 1 | 2 5 | 22 | | -0.290152 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.019702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199737 Printed all double excitations greater than 0.010252 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7207 % Double Excitation Contribution (+/-): 0.0499 % / 0.2294 % ||T1||/||T2|| : 18.8963 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 | | 0.284699 | | 2 1 | 2 5 | 22 | | 0.955724 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.013212 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.011012 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.014813 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.019439 | | 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.012889 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.017729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199721 Printed all double excitations greater than 0.010569 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2343 % Double Excitation Contribution (+/-): 0.5732 % / 1.1925 % ||T1||/||T2|| : 7.4589 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 | | 0.950739 | | 2 1 | 2 4 | 17 | | -0.262988 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | 0.027842 | | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.041835 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.039002 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.044396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198226 Printed all double excitations greater than 0.026576 ******************************************************************************* -------------------------- 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. 22 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 0.2655403425 7.2257202839 2 0.5322956723 14.4845020529 3 0.6335143807 17.2388032161 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.066668899088143 @@ 3 2 -123.799913569298752 @@ 3 3 -123.698694860908915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6277 % Double Excitation Contribution : 2.3723 % ||T1||/||T2|| : 6.4151 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 | | 0.969873 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.051168 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.050432 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.055074 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.044450 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.046067 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.031446 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.044450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.197614 Printed all double excitations greater than 0.030804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4060 % Double Excitation Contribution : 2.5940 % ||T1||/||T2|| : 6.1278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.968589 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.127357 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.033891 | | 3 1 1 1 | 1 5 2 4 | 6 38 | 1412 | -0.039425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197389 Printed all double excitations greater than 0.032212 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7088 % Double Excitation Contribution : 5.2912 % ||T1||/||T2|| : 4.2307 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 | | 0.938014 | | 3 1 | 2 4 | 17 | | -0.208521 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 5 3 | 23 27 | 1011 | -0.062083 | | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.089294 | | 3 1 1 1 | 3 6 2 3 | 8 28 | 1034 | 0.046062 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.101625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.194637 Printed all double excitations greater than 0.046005 ******************************************************************************* -------------------------- 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. 22 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 0.1497580008 4.0751224980 2 0.5025027332 13.6737949409 3 0.6098674864 16.5953384892 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.182451240833615 @@ 3 2 -123.829706508375637 @@ 3 3 -123.722341755237636 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7372 % Double Excitation Contribution (+/-): 0.0538 % / 0.2090 % ||T1||/||T2|| : 19.4823 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 | | 0.953838 | | 3 1 | 2 5 | 22 | | -0.290152 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.019702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199737 Printed all double excitations greater than 0.010252 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7207 % Double Excitation Contribution (+/-): 0.0499 % / 0.2294 % ||T1||/||T2|| : 18.8963 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 | | 0.284699 | | 3 1 | 2 5 | 22 | | 0.955724 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.013212 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.011012 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.014813 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.019439 | | 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.012889 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.017729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199721 Printed all double excitations greater than 0.010569 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2343 % Double Excitation Contribution (+/-): 0.5732 % / 1.1925 % ||T1||/||T2|| : 7.4589 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 | | 0.950739 | | 3 1 | 2 4 | 17 | | -0.262988 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | 0.027842 | | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.044396 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.041835 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.039002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198226 Printed all double excitations greater than 0.026576 ******************************************************************************* -------------------------- 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. 16 Start vector guessed from diagonal ... selected element no. 11 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 0.5359239121 14.5832314790 2 0.5372529062 14.6193952473 3 0.8676646161 23.6103552352 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.796285329539359 @@ 4 2 -123.794956335467731 @@ 4 3 -123.464544625480272 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4298 % Double Excitation Contribution : 4.5702 % ||T1||/||T2|| : 4.5696 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 | | -0.668988 | | 3 2 | 1 1 | 11 | | 0.668988 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.065414 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.065414 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.065414 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.065414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.195376 Printed all double excitations greater than 0.042756 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8054 % Double Excitation Contribution : 5.1946 % ||T1||/||T2|| : 4.2721 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 | | 0.667762 | | 3 2 | 1 1 | 11 | | 0.667762 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.075204 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.068336 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.068336 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.075204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.194736 Printed all double excitations greater than 0.045583 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7635 % Double Excitation Contribution : 6.2365 % ||T1||/||T2|| : 3.8774 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 | | 0.655919 | | 3 2 | 2 1 | 12 | | 0.655918 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.051520 | | 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | -0.073748 | | 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | -0.068082 | | 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | -0.068082 | | 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | -0.073748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.193663 Printed all double excitations greater than 0.049946 ******************************************************************************* -------------------------- 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. 16 Start vector guessed from diagonal ... selected element no. 11 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 0.5191618789 14.1271133552 2 0.5341664659 14.5354089345 3 0.8636973205 23.5023996302 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.813047362674709 @@ 4 2 -123.798042775765893 @@ 4 3 -123.468511921087696 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5910 % Double Excitation Contribution (+/-): 0.3706 % / 1.0384 % ||T1||/||T2|| : 8.3650 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 | | 0.676200 | | 3 2 | 1 1 | 11 | | 0.676200 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.031105 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.027645 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.027645 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.031105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.198586 Printed all double excitations greater than 0.023740 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3666 % Double Excitation Contribution (+/-): 0.3960 % / 1.2374 % ||T1||/||T2|| : 7.7602 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 | | -0.679212 | | 3 2 | 1 1 | 11 | | 0.679212 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.036652 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.029658 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.029658 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.036652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.198360 Printed all double excitations greater than 0.025561 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4241 % Double Excitation Contribution (+/-): 0.4084 % / 1.1675 % ||T1||/||T2|| : 7.9030 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 | | 0.594578 | | 3 2 | 2 1 | 12 | | 0.594578 | | 4 1 | 1 5 | 9 | | 0.466702 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | 0.025656 | | 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | 0.032698 | | 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | 0.030123 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | -0.025656 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | 0.030123 | | 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | 0.032698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.198418 Printed all double excitations greater than 0.025107 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 : -124.3322092416217970 Iter. 1: Coupled cluster CCSD energy : -124.3356227264684861 Iter. 2: Coupled cluster CCSD energy : -124.3431147932678158 Iter. 3: Coupled cluster CCSD energy : -124.3433725312575149 Iter. 4: Coupled cluster CCSD energy : -124.3432443183183977 Iter. 5: Coupled cluster CCSD energy : -124.3432439863599370 Iter. 6: Coupled cluster CCSD energy : -124.3432244622460985 Iter. 7: Coupled cluster CCSD energy : -124.3432232607767673 Iter. 8: Coupled cluster CCSD energy : -124.3432231428106007 Iter. 9: Coupled cluster CCSD energy : -124.3432231546754849 Iter. 10: Coupled cluster CCSD energy : -124.3432230993659431 Iter. 11: Coupled cluster CCSD energy : -124.3432231035552888 CCSD energy converged to within 0.10D-07 is -124.343223103555 Final 2-norm of the CC vector function: 2.65117080D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0746175825 Total RSTAR energy: -124.3322092416 Total CCSD energy: -124.3432231036 +--------------------------------------------+ ! 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 0.3882559095 10.5649807256 2 0.4855235806 13.2117686956 3 0.5397197395 14.6865211979 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.954967194039639 @@ 1 2 -123.857699522921564 @@ 1 3 -123.803503364031982 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5009 % Double Excitation Contribution : 4.4991 % ||T1||/||T2|| : 4.6072 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 | | 0.971398 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.055908 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.132932 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.058315 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.044096 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.047695 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.044096 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.047695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.195449 Printed all double excitations greater than 0.042422 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.4605 % Double Excitation Contribution : 66.5395 % ||T1||/||T2|| : 0.7091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 5 | 48 | | -0.224616 | | 2 2 | 1 1 | 56 | | 0.364059 | | 3 3 | 1 1 | 61 | | -0.364059 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.469938 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.310795 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.469938 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.310795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.115690 Printed all double excitations greater than 0.163143 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.4717 % Double Excitation Contribution : 66.5283 % ||T1||/||T2|| : 0.7093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.413652 | | 1 1 | 3 5 | 47 | | -0.116951 | | 2 2 | 1 1 | 56 | | 0.258463 | | 3 3 | 1 1 | 61 | | 0.258463 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.447746 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.339376 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.447746 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.339376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.115710 Printed all double excitations greater than 0.163130 -------------------------- 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 0.3511951363 9.5565057856 2 0.4881882998 13.2842793934 3 0.5013344968 13.6420056093 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.992027967288536 @@ 1 2 -123.855034803726838 @@ 1 3 -123.841888606785091 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1020 % Double Excitation Contribution (+/-): 0.1424 % / 0.7557 % ||T1||/||T2|| : 10.5049 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 | | 0.981706 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.045922 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.031814 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.020970 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.022723 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.020970 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.022723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.199100 Printed all double excitations greater than 0.018953 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1864 % Double Excitation Contribution (+/-): 0.1041 % / 0.7095 % ||T1||/||T2|| : 11.0412 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.923247 | | 2 2 | 1 1 | 56 | | -0.234907 | | 3 3 | 1 1 | 61 | | -0.234904 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | 0.044543 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | 0.044543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.199185 Printed all double excitations greater than 0.018040 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6364 % Double Excitation Contribution (+/-): 0.5464 % / 0.8172 % ||T1||/||T2|| : 8.5050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.341490 | | 2 2 | 1 1 | 56 | | 0.629549 | | 3 3 | 1 1 | 61 | | 0.629533 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.039948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.198632 Printed all double excitations greater than 0.023355 ******************************************************************************* -------------------------- 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 0.2652770314 7.2185552238 2 0.5219810908 14.2038280109 3 0.6417974131 17.4641959924 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.077946072145565 @@ 2 2 -123.821242012799118 @@ 2 3 -123.701425690470458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3337 % Double Excitation Contribution : 4.6663 % ||T1||/||T2|| : 4.5200 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 | | 0.957970 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.084953 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.067849 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.091101 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.060653 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.061058 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.044017 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.060653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.195278 Printed all double excitations greater than 0.043203 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9010 % Double Excitation Contribution : 10.0990 % ||T1||/||T2|| : 2.9836 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.931572 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.272281 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.081710 | | 2 1 1 1 | 1 5 2 4 | 6 38 | 1412 | -0.064137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.189632 Printed all double excitations greater than 0.063558 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7082 % Double Excitation Contribution : 8.2918 % ||T1||/||T2|| : 3.3257 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 | | 0.912098 | | 2 1 | 2 4 | 17 | | -0.220903 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.082787 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.067979 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.107847 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.062048 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.095368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.191529 Printed all double excitations greater than 0.057591 ******************************************************************************* -------------------------- 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 0.1566916257 4.2637960285 2 0.5067530161 13.7894510212 3 0.6177983413 16.8111480297 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.186531477888266 @@ 2 2 -123.836470087434563 @@ 2 3 -123.725424762245353 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5343 % Double Excitation Contribution (+/-): 0.0569 % / 0.4088 % ||T1||/||T2|| : 14.6190 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 | | 0.953021 | | 2 1 | 2 5 | 22 | | -0.289544 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.019445 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.028586 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.018893 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.013895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.199534 Printed all double excitations greater than 0.013649 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2345 % Double Excitation Contribution (+/-): 0.0762 % / 0.6893 % ||T1||/||T2|| : 11.3855 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 | | 0.281243 | | 2 1 | 2 5 | 22 | | 0.954680 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.022951 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.018378 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.034458 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.032614 | | 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.026329 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.032451 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.018950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199233 Printed all double excitations greater than 0.017499 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1107 % Double Excitation Contribution (+/-): 0.4803 % / 1.4090 % ||T1||/||T2|| : 7.2062 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 | | 0.944929 | | 2 1 | 2 4 | 17 | | -0.278552 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.034173 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.028672 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.036090 | | 2 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | -0.030768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198102 Printed all double excitations greater than 0.027491 ******************************************************************************* -------------------------- 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 0.2652770314 7.2185552238 2 0.5219810908 14.2038280109 3 0.6417974131 17.4641959924 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.077946072145565 @@ 3 2 -123.821242012799132 @@ 3 3 -123.701425690470458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3337 % Double Excitation Contribution : 4.6663 % ||T1||/||T2|| : 4.5200 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 | | 0.957970 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.084953 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.067849 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.091101 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.060653 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.061058 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.044017 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.060653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.195278 Printed all double excitations greater than 0.043203 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9010 % Double Excitation Contribution : 10.0990 % ||T1||/||T2|| : 2.9836 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.931572 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.272281 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.081710 | | 3 1 1 1 | 1 5 2 4 | 6 38 | 1412 | -0.064137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.189632 Printed all double excitations greater than 0.063558 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7082 % Double Excitation Contribution : 8.2918 % ||T1||/||T2|| : 3.3257 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 | | 0.912098 | | 3 1 | 2 4 | 17 | | -0.220903 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.067979 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.082787 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.107847 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.062048 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.095368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.191529 Printed all double excitations greater than 0.057591 ******************************************************************************* -------------------------- 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 0.1566916257 4.2637960285 2 0.5067530161 13.7894510212 3 0.6177983413 16.8111480297 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.186531477888266 @@ 3 2 -123.836470087434577 @@ 3 3 -123.725424762245368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5343 % Double Excitation Contribution (+/-): 0.0569 % / 0.4088 % ||T1||/||T2|| : 14.6190 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 | | 0.953021 | | 3 1 | 2 5 | 22 | | -0.289544 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.019445 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.028586 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.018893 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.013895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.199534 Printed all double excitations greater than 0.013649 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2345 % Double Excitation Contribution (+/-): 0.0762 % / 0.6893 % ||T1||/||T2|| : 11.3855 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 | | 0.281243 | | 3 1 | 2 5 | 22 | | 0.954680 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.022951 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.018378 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.034458 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.032614 | | 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.026329 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.018950 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.032451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199233 Printed all double excitations greater than 0.017499 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1107 % Double Excitation Contribution (+/-): 0.4803 % / 1.4090 % ||T1||/||T2|| : 7.2062 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 | | 0.944929 | | 3 1 | 2 4 | 17 | | -0.278552 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.036090 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.034173 | | 3 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | -0.030768 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.028672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198102 Printed all double excitations greater than 0.027491 ******************************************************************************* -------------------------- 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 0.4855219621 13.2117246530 2 0.5380183209 14.6402232429 3 0.5560431821 15.1307046642 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.857701141457355 @@ 4 2 -123.805204782623377 @@ 4 3 -123.787179921499515 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.1512 % Double Excitation Contribution : 76.8488 % ||T1||/||T2|| : 0.5489 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 | | -0.302824 | | 3 2 | 1 1 | 11 | | -0.302824 | | 4 1 | 1 5 | 9 | | -0.186847 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.781840 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.258523 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.258523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.096231 Printed all double excitations greater than 0.175327 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5831 % Double Excitation Contribution : 5.4169 % ||T1||/||T2|| : 4.1786 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 | | -0.663385 | | 3 2 | 1 1 | 11 | | 0.663385 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.060567 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.060567 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.060567 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.060567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.194508 Printed all double excitations greater than 0.046548 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.1746 % Double Excitation Contribution : 27.8254 % ||T1||/||T2|| : 1.6105 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 | | 0.574589 | | 3 2 | 1 1 | 11 | | 0.574589 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.436352 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.139530 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.139530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.169911 Printed all double excitations greater than 0.105500 ******************************************************************************* -------------------------- 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 0.4709884488 12.8162476397 2 0.5203266784 14.1588091610 3 0.5497874445 14.9604773872 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.872234654721126 @@ 4 2 -123.822896425140073 @@ 4 3 -123.793435659016140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.0421 % Double Excitation Contribution (+/-): 0.6456 % / 58.3122 % ||T1||/||T2|| : 0.8343 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 | | -0.437351 | | 3 2 | 1 1 | 11 | | 0.437351 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.679662 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.228865 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.228865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.128128 Printed all double excitations greater than 0.153568 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3731 % Double Excitation Contribution (+/-): 0.3682 % / 1.2587 % ||T1||/||T2|| : 7.7760 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 | | 0.672875 | | 3 2 | 1 1 | 11 | | 0.672875 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.029158 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.029158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.198366 Printed all double excitations greater than 0.025510 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0634 % Double Excitation Contribution (+/-): 0.3661 % / 6.5705 % ||T1||/||T2|| : 3.6628 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 | | -0.657581 | | 3 2 | 1 1 | 11 | | 0.657581 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.203916 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.066723 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.066723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.192939 Printed all double excitations greater than 0.052675 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 : -124.3432231035552888 Iter. 1: Coupled cluster CC3 energy : -124.3491396635023847 Iter. 2: Coupled cluster CC3 energy : -124.3489099846854486 Iter. 3: Coupled cluster CC3 energy : -124.3492695366163474 Iter. 4: Coupled cluster CC3 energy : -124.3493201716042620 Iter. 5: Coupled cluster CC3 energy : -124.3493189077208285 Iter. 6: Coupled cluster CC3 energy : -124.3493185763451976 Iter. 7: Coupled cluster CC3 energy : -124.3493186815742604 Iter. 8: Coupled cluster CC3 energy : -124.3493186618828474 Iter. 9: Coupled cluster CC3 energy : -124.3493186710730498 CC3 energy converged to within 0.10D-07 is -124.349318671073 Final 2-norm of the CC vector function: 3.47083122D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0746175825 Total RSTAR energy: -124.3432231036 Total CC3 energy: -124.3493186711 +--------------------------------------------+ ! 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= 0.539720 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3823743229 10.4049346135 2 0.4602066742 12.5228606274 3 0.5145744239 14.0022823532 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.966944348136124 @@ 1 2 -123.889111996881439 @@ 1 3 -123.834744247177809 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7298 % Double Excitation Contribution : 5.2702 % ||T1||/||T2|| : 4.2397 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 | | 0.968074 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.061420 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.136680 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.058432 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.053039 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.055194 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.053039 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.055194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.194658 Printed all double excitations greater than 0.045914 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.5516 % Double Excitation Contribution : 79.4484 % ||T1||/||T2|| : 0.5086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 5 | 48 | | -0.225507 | | 2 2 | 1 1 | 56 | | 0.268189 | | 3 3 | 1 1 | 61 | | -0.268189 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.520741 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.333659 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.520741 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.333659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.090668 Printed all double excitations greater than 0.178268 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.8024 % Double Excitation Contribution : 83.1976 % ||T1||/||T2|| : 0.4494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.276562 | | 1 1 | 3 5 | 47 | | -0.121457 | | 2 2 | 1 1 | 56 | | 0.182867 | | 3 3 | 1 1 | 61 | | 0.182867 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.522789 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.351995 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.522789 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.351995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.081981 Printed all double excitations greater than 0.182425 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= 0.514574 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382465 10.407398 2 0.460451 12.529511 3 0.514805 14.008561 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= 0.514805 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382464 10.407379 2 0.460449 12.529462 3 0.514804 14.008517 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.834515128176136 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7358 % Double Excitation Contribution : 5.2642 % ||T1||/||T2|| : 4.2422 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 | | 0.968102 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.061368 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.136645 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.058446 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.052974 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.055145 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.052974 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.055145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.194665 Printed all double excitations greater than 0.045887 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.6000 % Double Excitation Contribution : 79.4000 % ||T1||/||T2|| : 0.5094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 5 | 48 | | -0.225642 | | 2 2 | 1 1 | 56 | | 0.268557 | | 3 3 | 1 1 | 61 | | -0.268557 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.520526 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.333666 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.520526 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.333666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.090774 Printed all double excitations greater than 0.178213 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.9199 % Double Excitation Contribution : 83.0801 % ||T1||/||T2|| : 0.4513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.277536 | | 1 1 | 3 5 | 47 | | -0.121437 | | 2 2 | 1 1 | 56 | | 0.183676 | | 3 3 | 1 1 | 61 | | 0.183676 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.522261 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.351979 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.522261 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.351979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.082268 Printed all double excitations greater than 0.182297 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= 0.460449 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382656 10.412589 2 0.460966 12.543520 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= 0.460966 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382654 10.412548 2 0.460962 12.543414 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -123.888356672914838 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7517 % Double Excitation Contribution : 5.2483 % ||T1||/||T2|| : 4.2490 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 | | 0.968175 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.061252 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.136574 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.058450 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.052756 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.054981 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.052756 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.054981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.194681 Printed all double excitations greater than 0.045818 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.7355 % Double Excitation Contribution : 79.2645 % ||T1||/||T2|| : 0.5115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 5 | 48 | | -0.225781 | | 2 2 | 1 1 | 56 | | 0.269677 | | 3 3 | 1 1 | 61 | | -0.269677 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.519948 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.333591 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.519948 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.333591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.091072 Printed all double excitations greater than 0.178061 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.382654 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382912 10.419569 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.382912 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382911 10.419550 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -123.966407255829836 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7724 % Double Excitation Contribution : 5.2276 % ||T1||/||T2|| : 4.2579 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 | | 0.968267 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.061131 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.136512 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.058470 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.052463 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.054768 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.052463 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.054768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.194702 Printed all double excitations greater than 0.045728 -------------------------- 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= 0.501334 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3454890752 9.4012359662 2 0.4880951266 13.2817440202 3 0.5032720848 13.6947300609 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.003829595853006 @@ 1 2 -123.861223544500490 @@ 1 3 -123.846046586300488 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9325 % Double Excitation Contribution (+/-): 0.1762 % / 0.8913 % ||T1||/||T2|| : 9.6268 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 | | 0.981308 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.046932 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.032347 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.025297 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.026174 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.025297 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.026174 | | 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.021642 | | 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.021642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198930 Printed all double excitations greater than 0.020664 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0935 % Double Excitation Contribution (+/-): 0.1129 % / 0.7937 % ||T1||/||T2|| : 10.4552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.942922 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.019346 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | 0.047357 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | 0.047357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9455 Printed all single excitations greater than 0.199091 Printed all double excitations greater than 0.019042 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1167 % Double Excitation Contribution (+/-): 0.8469 % / 1.0364 % ||T1||/||T2|| : 7.2178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.292906 | | 2 2 | 1 1 | 56 | | 0.638102 | | 3 3 | 1 1 | 61 | | 0.638091 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.028418 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.027847 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.028418 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.027847 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.055096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.198108 Printed all double excitations greater than 0.027447 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= 0.503272 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.345484 9.401099 2 0.488095 13.281740 3 0.503277 13.694868 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.846041531584888 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9325 % Double Excitation Contribution (+/-): 0.1762 % / 0.8913 % ||T1||/||T2|| : 9.6268 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 | | 0.981307 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.046932 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.032347 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.025297 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.026174 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.025297 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.026174 | | 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.021642 | | 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.021642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198930 Printed all double excitations greater than 0.020664 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0936 % Double Excitation Contribution (+/-): 0.1128 % / 0.7936 % ||T1||/||T2|| : 10.4558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.942960 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.019347 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | 0.047357 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | 0.047357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9455 Printed all single excitations greater than 0.199092 Printed all double excitations greater than 0.019041 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1166 % Double Excitation Contribution (+/-): 0.8470 % / 1.0364 % ||T1||/||T2|| : 7.2176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.292795 | | 2 2 | 1 1 | 56 | | 0.638125 | | 3 3 | 1 1 | 61 | | 0.638114 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.028418 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.027848 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.028418 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.027848 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.055098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.198108 Printed all double excitations greater than 0.027448 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= 0.488095 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.345523 9.402164 2 0.488096 13.281773 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -123.861222475598780 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9325 % Double Excitation Contribution (+/-): 0.1762 % / 0.8913 % ||T1||/||T2|| : 9.6268 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 | | 0.981309 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.046932 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.032347 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.025297 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.026174 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.025297 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.026174 | | 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.021642 | | 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.021642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198930 Printed all double excitations greater than 0.020664 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0936 % Double Excitation Contribution (+/-): 0.1128 % / 0.7936 % ||T1||/||T2|| : 10.4558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.942961 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.019346 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | 0.047358 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | 0.047358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9455 Printed all single excitations greater than 0.199092 Printed all double excitations greater than 0.019041 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.345523 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.345995 9.415010 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.345995 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.345994 9.414980 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.003324500746601 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9421 % Double Excitation Contribution (+/-): 0.1740 % / 0.8839 % ||T1||/||T2|| : 9.6711 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 | | 0.981331 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.046871 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.032335 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.025041 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.025987 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.025041 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.025987 | | 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.021477 | | 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.021477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198939 Printed all double excitations greater than 0.020570 ******************************************************************************* -------------------------- 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= 0.641797 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2621219573 7.1327012891 2 0.5195489743 14.1376467547 3 0.6361105143 17.3094476042 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.087196713803621 @@ 2 2 -123.829769696803311 @@ 2 3 -123.713208156788838 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8049 % Double Excitation Contribution : 5.1951 % ||T1||/||T2|| : 4.2719 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 | | 0.956478 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.092584 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.070790 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.093555 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.060816 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.060459 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.054120 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.060816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.194736 Printed all double excitations greater than 0.045585 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6517 % Double Excitation Contribution : 11.3483 % ||T1||/||T2|| : 2.7950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.925917 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.287202 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.087938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.188310 Printed all double excitations greater than 0.067374 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.7005 % Double Excitation Contribution : 18.2995 % ||T1||/||T2|| : 2.1130 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 | | 0.855102 | | 2 1 | 2 4 | 17 | | -0.217002 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.105107 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.091191 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.229269 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.118256 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.158244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9430 Printed all single excitations greater than 0.180777 Printed all double excitations greater than 0.085556 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= 0.636111 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262135 7.133064 2 0.519558 14.137882 3 0.636134 17.310085 Converged root to diff. -0.000023 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.713184735780871 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8050 % Double Excitation Contribution : 5.1950 % ||T1||/||T2|| : 4.2719 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 | | 0.956476 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.092581 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.070787 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.093554 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.060817 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.060460 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.054118 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.060817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.194736 Printed all double excitations greater than 0.045585 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6517 % Double Excitation Contribution : 11.3483 % ||T1||/||T2|| : 2.7950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.925916 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.287203 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.087939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.188310 Printed all double excitations greater than 0.067374 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.7102 % Double Excitation Contribution : 18.2898 % ||T1||/||T2|| : 2.1137 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 | | 0.855156 | | 2 1 | 2 4 | 17 | | -0.217008 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.105032 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.091118 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.229231 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.118249 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.158201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9430 Printed all single excitations greater than 0.180787 Printed all double excitations greater than 0.085533 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= 0.519558 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262420 7.140807 2 0.519742 14.142911 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= 0.519742 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262419 7.140797 2 0.519742 14.142904 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -123.829576506749362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8290 % Double Excitation Contribution : 5.1710 % ||T1||/||T2|| : 4.2823 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 | | 0.956550 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.092252 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.070696 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.093496 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.060808 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.060458 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.053655 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.060808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.194760 Printed all double excitations greater than 0.045480 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7006 % Double Excitation Contribution : 11.2994 % ||T1||/||T2|| : 2.8018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.926119 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.286647 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.087799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.188362 Printed all double excitations greater than 0.067229 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.262419 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262960 7.155517 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.262960 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262959 7.155491 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.086359212668143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8730 % Double Excitation Contribution : 5.1270 % ||T1||/||T2|| : 4.3017 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 | | 0.956692 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.091636 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.070554 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.093385 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.060783 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.060441 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.052813 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.060783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.194806 Printed all double excitations greater than 0.045286 ******************************************************************************* -------------------------- 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= 0.617798 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1555615256 4.2330444403 2 0.5041491357 13.7185958315 3 0.6153402137 16.7442589737 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.193757145514454 @@ 2 2 -123.845169535342350 @@ 2 3 -123.733978457412789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4613 % Double Excitation Contribution (+/-): 0.0670 % / 0.4716 % ||T1||/||T2|| : 13.5883 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 | | 0.954244 | | 2 1 | 2 5 | 22 | | -0.284623 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.021857 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.029564 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019728 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.017553 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.016846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199461 Printed all double excitations greater than 0.014679 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0746 % Double Excitation Contribution (+/-): 0.1006 % / 0.8248 % ||T1||/||T2|| : 10.3470 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 | | 0.274494 | | 2 1 | 2 5 | 22 | | 0.956017 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.023179 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.037128 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.032713 | | 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.026757 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.039192 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.023452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.199072 Printed all double excitations greater than 0.019240 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3569 % Double Excitation Contribution (+/-): 1.1146 % / 3.5285 % ||T1||/||T2|| : 4.5318 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 | | 0.929938 | | 2 1 | 2 4 | 17 | | -0.278842 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.047889 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.048473 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.058936 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.073751 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.093735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.195302 Printed all double excitations greater than 0.043096 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= 0.615340 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155565 4.233128 2 0.504152 13.718680 3 0.615331 16.744014 Converged root to diff. 0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.733987443904752 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4613 % Double Excitation Contribution (+/-): 0.0670 % / 0.4716 % ||T1||/||T2|| : 13.5883 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 | | 0.954243 | | 2 1 | 2 5 | 22 | | -0.284627 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.021857 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.029564 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019728 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.017553 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.016846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199461 Printed all double excitations greater than 0.014679 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0746 % Double Excitation Contribution (+/-): 0.1006 % / 0.8248 % ||T1||/||T2|| : 10.3470 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 | | 0.274501 | | 2 1 | 2 5 | 22 | | 0.956016 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.023179 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.037128 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.032713 | | 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.026757 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.039192 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.023452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.199072 Printed all double excitations greater than 0.019240 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3569 % Double Excitation Contribution (+/-): 1.1146 % / 3.5285 % ||T1||/||T2|| : 4.5318 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 | | 0.929938 | | 2 1 | 2 4 | 17 | | -0.278842 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.047889 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.048472 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.058937 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.073751 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.093735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.195302 Printed all double excitations greater than 0.043096 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= 0.504152 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155735 4.237777 2 0.504357 13.724260 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= 0.504357 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155735 4.237771 2 0.504357 13.724253 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -123.844961629817334 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4641 % Double Excitation Contribution (+/-): 0.0666 % / 0.4693 % ||T1||/||T2|| : 13.6234 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 | | 0.954185 | | 2 1 | 2 5 | 22 | | -0.284852 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.021796 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.029533 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019708 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.017412 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.016722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199463 Printed all double excitations greater than 0.014641 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0814 % Double Excitation Contribution (+/-): 0.0993 % / 0.8192 % ||T1||/||T2|| : 10.3858 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 | | 0.274899 | | 2 1 | 2 5 | 22 | | 0.955933 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.023150 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.037072 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.032707 | | 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.026753 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.038926 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.023266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9976 Printed all single excitations greater than 0.199079 Printed all double excitations greater than 0.019168 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.155735 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156180 4.249867 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.156180 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156179 4.249856 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 -124.193139313735031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4713 % Double Excitation Contribution (+/-): 0.0656 % / 0.4631 % ||T1||/||T2|| : 13.7167 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 | | 0.954035 | | 2 1 | 2 5 | 22 | | -0.285433 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.021630 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.029460 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019670 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.017020 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.016361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199471 Printed all double excitations greater than 0.014542 ******************************************************************************* -------------------------- 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= 0.641797 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2621219573 7.1327012891 2 0.5195489743 14.1376467547 3 0.6361105143 17.3094476042 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.087196713803621 @@ 3 2 -123.829769696803325 @@ 3 3 -123.713208156788838 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8049 % Double Excitation Contribution : 5.1951 % ||T1||/||T2|| : 4.2719 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 | | 0.956478 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.092584 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.070790 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.093555 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.060816 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.060459 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.054120 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.060816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.194736 Printed all double excitations greater than 0.045585 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6517 % Double Excitation Contribution : 11.3483 % ||T1||/||T2|| : 2.7950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.925917 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.287202 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.087938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.188310 Printed all double excitations greater than 0.067374 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.7005 % Double Excitation Contribution : 18.2995 % ||T1||/||T2|| : 2.1130 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 | | 0.855102 | | 3 1 | 2 4 | 17 | | -0.217002 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.091191 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.105107 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.229269 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.118256 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.158244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9430 Printed all single excitations greater than 0.180777 Printed all double excitations greater than 0.085556 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= 0.636111 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262135 7.133064 2 0.519558 14.137882 3 0.636134 17.310085 Converged root to diff. -0.000023 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.713184735780871 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8050 % Double Excitation Contribution : 5.1950 % ||T1||/||T2|| : 4.2719 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 | | 0.956476 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.092581 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.070787 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.093554 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.060817 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.060460 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.054118 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.060817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.194736 Printed all double excitations greater than 0.045585 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6517 % Double Excitation Contribution : 11.3483 % ||T1||/||T2|| : 2.7950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.925916 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.287203 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.087939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.188310 Printed all double excitations greater than 0.067374 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.7102 % Double Excitation Contribution : 18.2898 % ||T1||/||T2|| : 2.1137 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 | | 0.855156 | | 3 1 | 2 4 | 17 | | -0.217008 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.091118 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.105032 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.229231 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.118249 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.158201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9430 Printed all single excitations greater than 0.180787 Printed all double excitations greater than 0.085533 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= 0.519558 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262420 7.140807 2 0.519742 14.142911 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= 0.519742 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262419 7.140797 2 0.519742 14.142904 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -123.829576506749362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8290 % Double Excitation Contribution : 5.1710 % ||T1||/||T2|| : 4.2823 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 | | 0.956550 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.092252 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.070696 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.093496 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.060808 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.060458 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.053655 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.060808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.194760 Printed all double excitations greater than 0.045480 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7006 % Double Excitation Contribution : 11.2994 % ||T1||/||T2|| : 2.8018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.926119 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.286647 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.087799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.188362 Printed all double excitations greater than 0.067229 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.262419 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262960 7.155517 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.262960 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262959 7.155491 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.086359212668143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8730 % Double Excitation Contribution : 5.1270 % ||T1||/||T2|| : 4.3017 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 | | 0.956692 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.091636 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.070554 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.093385 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.060783 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.060441 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.052813 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.060783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.194806 Printed all double excitations greater than 0.045286 ******************************************************************************* -------------------------- 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= 0.617798 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1555615256 4.2330444403 2 0.5041491357 13.7185958315 3 0.6153402137 16.7442589737 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.193757145514454 @@ 3 2 -123.845169535342364 @@ 3 3 -123.733978457412803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4613 % Double Excitation Contribution (+/-): 0.0670 % / 0.4716 % ||T1||/||T2|| : 13.5883 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 | | 0.954244 | | 3 1 | 2 5 | 22 | | -0.284623 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.021857 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.029564 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019728 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.017553 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.016846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199461 Printed all double excitations greater than 0.014679 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0746 % Double Excitation Contribution (+/-): 0.1006 % / 0.8248 % ||T1||/||T2|| : 10.3470 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 | | 0.274494 | | 3 1 | 2 5 | 22 | | 0.956017 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.023179 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.037128 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.032713 | | 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.026757 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.023452 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.039192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.199072 Printed all double excitations greater than 0.019240 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3569 % Double Excitation Contribution (+/-): 1.1146 % / 3.5285 % ||T1||/||T2|| : 4.5318 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 | | 0.929938 | | 3 1 | 2 4 | 17 | | -0.278842 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.048473 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.047889 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.073751 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.058936 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.093735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.195302 Printed all double excitations greater than 0.043096 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= 0.615340 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155565 4.233128 2 0.504152 13.718680 3 0.615331 16.744014 Converged root to diff. 0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.733987443904752 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4613 % Double Excitation Contribution (+/-): 0.0670 % / 0.4716 % ||T1||/||T2|| : 13.5883 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 | | 0.954243 | | 3 1 | 2 5 | 22 | | -0.284627 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.021857 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.029564 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019728 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.017553 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.016846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199461 Printed all double excitations greater than 0.014679 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0746 % Double Excitation Contribution (+/-): 0.1006 % / 0.8248 % ||T1||/||T2|| : 10.3470 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 | | 0.274501 | | 3 1 | 2 5 | 22 | | 0.956016 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.023179 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.037128 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.032713 | | 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.026757 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.023452 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.039192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.199072 Printed all double excitations greater than 0.019240 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3569 % Double Excitation Contribution (+/-): 1.1146 % / 3.5285 % ||T1||/||T2|| : 4.5318 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 | | 0.929938 | | 3 1 | 2 4 | 17 | | -0.278842 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.048472 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.047889 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.073751 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.058937 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.093735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.195302 Printed all double excitations greater than 0.043096 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= 0.504152 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155735 4.237777 2 0.504357 13.724260 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= 0.504357 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155735 4.237771 2 0.504357 13.724253 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -123.844961629817334 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4641 % Double Excitation Contribution (+/-): 0.0666 % / 0.4693 % ||T1||/||T2|| : 13.6234 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 | | 0.954185 | | 3 1 | 2 5 | 22 | | -0.284852 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.021796 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.029533 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019708 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.017412 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.016722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199463 Printed all double excitations greater than 0.014641 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0814 % Double Excitation Contribution (+/-): 0.0993 % / 0.8192 % ||T1||/||T2|| : 10.3858 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 | | 0.274899 | | 3 1 | 2 5 | 22 | | 0.955933 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.023150 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.037072 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.032707 | | 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.026753 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.023266 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.038926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9976 Printed all single excitations greater than 0.199079 Printed all double excitations greater than 0.019168 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.155735 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156180 4.249867 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.156180 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156179 4.249856 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 -124.193139313735045 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4713 % Double Excitation Contribution (+/-): 0.0656 % / 0.4631 % ||T1||/||T2|| : 13.7167 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 | | 0.954035 | | 3 1 | 2 5 | 22 | | -0.285433 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.021630 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.029460 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019670 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.017020 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.016361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199471 Printed all double excitations greater than 0.014542 ******************************************************************************* -------------------------- 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= 0.556043 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4600418807 12.5183763691 2 0.5377453819 14.6327961944 3 0.5502492712 14.9730443312 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.889276790346713 @@ 4 2 -123.811573289159924 @@ 4 3 -123.799069399824319 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.2692 % Double Excitation Contribution : 86.7308 % ||T1||/||T2|| : 0.3911 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 | | -0.215448 | | 3 2 | 1 1 | 11 | | -0.215448 | | 4 1 | 1 5 | 9 | | -0.181324 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.837934 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.268346 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.268346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.072854 Printed all double excitations greater than 0.186259 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5518 % Double Excitation Contribution : 7.4482 % ||T1||/||T2|| : 3.5251 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 | | -0.655138 | | 3 2 | 1 1 | 11 | | 0.655138 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.077535 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.056197 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.077535 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.077535 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.056197 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.077535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9427 Printed all single excitations greater than 0.192408 Printed all double excitations greater than 0.054583 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.5344 % Double Excitation Contribution : 18.4656 % ||T1||/||T2|| : 2.1013 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 | | 0.613419 | | 3 2 | 1 1 | 11 | | 0.613419 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.305160 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.092686 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.092686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9289 Printed all single excitations greater than 0.180593 Printed all double excitations greater than 0.085943 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= 0.550249 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.460100 12.519958 2 0.537753 14.633012 3 0.550260 14.973344 Converged root to diff. -0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.799058388357295 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.2786 % Double Excitation Contribution : 86.7214 % ||T1||/||T2|| : 0.3913 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 | | -0.215542 | | 3 2 | 1 1 | 11 | | -0.215542 | | 4 1 | 1 5 | 9 | | -0.181342 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.837874 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.268351 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.268351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.072880 Printed all double excitations greater than 0.186249 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5565 % Double Excitation Contribution : 7.4435 % ||T1||/||T2|| : 3.5263 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 | | -0.655155 | | 3 2 | 1 1 | 11 | | 0.655155 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.077493 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.056182 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.077493 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.077493 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.056182 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.077493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9428 Printed all single excitations greater than 0.192413 Printed all double excitations greater than 0.054566 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.5277 % Double Excitation Contribution : 18.4723 % ||T1||/||T2|| : 2.1008 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.613393 | | 3 2 | 1 1 | 11 | | 0.613393 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.305310 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.092747 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.092747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9289 Printed all single excitations greater than 0.180585 Printed all double excitations greater than 0.085959 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= 0.537753 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.460224 12.523344 2 0.537769 14.633435 Converged root to diff. -0.000016 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.811549823134015 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.2902 % Double Excitation Contribution : 86.7098 % ||T1||/||T2|| : 0.3915 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 | | -0.215636 | | 3 2 | 1 1 | 11 | | -0.215636 | | 4 1 | 1 5 | 9 | | -0.181425 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.837783 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.268400 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.268400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.072912 Printed all double excitations greater than 0.186236 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5671 % Double Excitation Contribution : 7.4329 % ||T1||/||T2|| : 3.5290 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 | | -0.655195 | | 3 2 | 1 1 | 11 | | 0.655195 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.077398 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.056140 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.077398 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.077398 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.056140 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.077398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9428 Printed all single excitations greater than 0.192424 Printed all double excitations greater than 0.054527 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.460224 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.460969 12.543617 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.460969 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.460963 12.543430 Converged root to diff. 0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -123.888356097382825 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.4308 % Double Excitation Contribution : 86.5692 % ||T1||/||T2|| : 0.3939 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 | | -0.217040 | | 3 2 | 1 1 | 11 | | -0.217040 | | 4 1 | 1 5 | 9 | | -0.181707 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.836921 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.268476 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.268476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.073296 Printed all double excitations greater than 0.186085 ******************************************************************************* -------------------------- 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= 0.549787 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4418768781 12.0240815040 2 0.5214505845 14.1893922013 3 0.5451726586 14.8349026735 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.907441792953577 @@ 4 2 -123.827868086573602 @@ 4 3 -123.804146012488403 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.4658 % Double Excitation Contribution (+/-): 1.0135 % / 75.5206 % ||T1||/||T2|| : 0.5537 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 | | -0.330723 | | 3 2 | 1 1 | 11 | | 0.330723 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.777473 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.255336 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.255336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.096883 Printed all double excitations greater than 0.174968 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7716 % Double Excitation Contribution (+/-): 0.4827 % / 1.7457 % ||T1||/||T2|| : 6.6238 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 | | 0.669839 | | 3 2 | 1 1 | 11 | | 0.669839 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.037786 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.031213 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.031213 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.037786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.197759 Printed all double excitations greater than 0.029856 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2420 % Double Excitation Contribution (+/-): 0.4958 % / 4.2622 % ||T1||/||T2|| : 4.4741 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 | | -0.664231 | | 3 2 | 1 1 | 11 | | 0.664231 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.132873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.195184 Printed all double excitations greater than 0.043626 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= 0.545173 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.441926 12.025419 2 0.521437 14.189034 3 0.545164 14.834660 Converged root to diff. 0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.804154921349692 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.4871 % Double Excitation Contribution (+/-): 1.0134 % / 75.4995 % ||T1||/||T2|| : 0.5540 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 | | -0.330872 | | 3 2 | 1 1 | 11 | | 0.330872 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.777361 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.255299 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.255299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.096927 Printed all double excitations greater than 0.174943 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7716 % Double Excitation Contribution (+/-): 0.4827 % / 1.7457 % ||T1||/||T2|| : 6.6238 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 | | 0.669839 | | 3 2 | 1 1 | 11 | | 0.669839 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.037786 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.031213 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.031213 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.037786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.197759 Printed all double excitations greater than 0.029856 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2392 % Double Excitation Contribution (+/-): 0.4958 % / 4.2650 % ||T1||/||T2|| : 4.4727 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 | | -0.664221 | | 3 2 | 1 1 | 11 | | 0.664221 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.132959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.195181 Printed all double excitations greater than 0.043639 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= 0.521437 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.442178 12.032281 2 0.521461 14.189677 Converged root to diff. -0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.827857633230565 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.5403 % Double Excitation Contribution (+/-): 1.0092 % / 75.4505 % ||T1||/||T2|| : 0.5549 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 | | -0.331246 | | 3 2 | 1 1 | 11 | | 0.331246 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.777056 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.255344 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.255344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.097037 Printed all double excitations greater than 0.174882 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7788 % Double Excitation Contribution (+/-): 0.4815 % / 1.7397 % ||T1||/||T2|| : 6.6348 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 | | 0.669869 | | 3 2 | 1 1 | 11 | | 0.669869 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.037669 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.031101 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.031101 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.037669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.197766 Printed all double excitations greater than 0.029807 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.442178 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.443007 12.054827 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.443007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.443000 12.054653 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -123.906318323456574 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.8240 % Double Excitation Contribution (+/-): 0.9981 % / 75.1780 % ||T1||/||T2|| : 0.5592 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 | | -0.333221 | | 3 2 | 1 1 | 11 | | 0.333221 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.775551 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.255122 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.255122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.097620 Printed all double excitations greater than 0.174558 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.0746175825 Total MP2 energy: -124.3287062513 Total CC2 energy: -124.3322092416 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3865294 | 10.51800 | 84833.398 | 97.66 | | ^1A1 | 2 | 0.5372527 | 14.61939 | 117913.346 | 95.98 | | ^1A1 | 3 | 0.5838762 | 15.88808 | 128146.009 | 96.26 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3463261 | 9.42401 | 76009.785 | 99.52 | | ^3A1 | 2 | 0.4822830 | 13.12359 | 105848.879 | 99.75 | | ^3A1 | 3 | 0.5008912 | 13.62994 | 109932.915 | 98.77 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2655403 | 7.22572 | 58279.368 | 97.63 | | ^1B1 | 2 | 0.5322957 | 14.48450 | 116825.395 | 97.41 | | ^1B1 | 3 | 0.6335144 | 17.23880 | 139040.334 | 94.71 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1497580 | 4.07512 | 32868.082 | 99.74 | | ^3B1 | 2 | 0.5025027 | 13.67379 | 110286.601 | 99.72 | | ^3B1 | 3 | 0.6098675 | 16.59534 | 133850.441 | 98.23 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2655403 | 7.22572 | 58279.368 | 97.63 | | ^1B2 | 2 | 0.5322957 | 14.48450 | 116825.395 | 97.41 | | ^1B2 | 3 | 0.6335144 | 17.23880 | 139040.334 | 94.71 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1497580 | 4.07512 | 32868.082 | 99.74 | | ^3B2 | 2 | 0.5025027 | 13.67379 | 110286.601 | 99.72 | | ^3B2 | 3 | 0.6098675 | 16.59534 | 133850.441 | 98.23 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5359239 | 14.58323 | 117621.702 | 95.43 | | ^1A2 | 2 | 0.5372529 | 14.61940 | 117913.382 | 94.81 | | ^1A2 | 3 | 0.8676646 | 23.61036 | 190430.370 | 93.76 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5191619 | 14.12711 | 113942.861 | 98.59 | | ^3A2 | 2 | 0.5341665 | 14.53541 | 117235.987 | 98.37 | | ^3A2 | 3 | 0.8636973 | 23.50240 | 189559.649 | 98.42 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.9456798362 2 ^1A1 -123.7949565024 3 ^1A1 -123.7483330571 1 ^3A1 -123.9858831762 2 ^3A1 -123.8499262570 3 ^3A1 -123.8313180205 1 ^1B1 -124.0666688991 2 ^1B1 -123.7999135693 3 ^1B1 -123.6986948609 1 ^3B1 -124.1824512408 2 ^3B1 -123.8297065084 3 ^3B1 -123.7223417552 1 ^1B2 -124.0666688991 2 ^1B2 -123.7999135693 3 ^1B2 -123.6986948609 1 ^3B2 -124.1824512408 2 ^3B2 -123.8297065084 3 ^3B2 -123.7223417552 1 ^1A2 -123.7962853295 2 ^1A2 -123.7949563355 3 ^1A2 -123.4645446255 1 ^3A2 -123.8130473627 2 ^3A2 -123.7980427758 3 ^3A2 -123.4685119211 Total SCF energy: -124.0746175825 Total RSTAR energy: -124.3322092416 Total CCSD energy: -124.3432231036 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3882559 | 10.56498 | 85212.322 | 95.50 | | ^1A1 | 2 | 0.4855236 | 13.21177 | 106560.108 | 33.46 | | ^1A1 | 3 | 0.5397197 | 14.68652 | 118454.790 | 33.47 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3511951 | 9.55651 | 77078.422 | 99.10 | | ^3A1 | 2 | 0.4881883 | 13.28428 | 107144.946 | 99.19 | | ^3A1 | 3 | 0.5013345 | 13.64201 | 110030.203 | 98.64 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2652770 | 7.21856 | 58221.578 | 95.33 | | ^1B1 | 2 | 0.5219811 | 14.20383 | 114561.606 | 89.90 | | ^1B1 | 3 | 0.6417974 | 17.46420 | 140858.249 | 91.71 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1566916 | 4.26380 | 34389.836 | 99.53 | | ^3B1 | 2 | 0.5067530 | 13.78945 | 111219.430 | 99.23 | | ^3B1 | 3 | 0.6177983 | 16.81115 | 135591.062 | 98.11 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2652770 | 7.21856 | 58221.578 | 95.33 | | ^1B2 | 2 | 0.5219811 | 14.20383 | 114561.606 | 89.90 | | ^1B2 | 3 | 0.6417974 | 17.46420 | 140858.249 | 91.71 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1566916 | 4.26380 | 34389.836 | 99.53 | | ^3B2 | 2 | 0.5067530 | 13.78945 | 111219.430 | 99.23 | | ^3B2 | 3 | 0.6177983 | 16.81115 | 135591.062 | 98.11 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4855220 | 13.21172 | 106559.753 | 23.15 | | ^1A2 | 2 | 0.5380183 | 14.64022 | 118081.372 | 94.58 | | ^1A2 | 3 | 0.5560432 | 15.13070 | 122037.371 | 72.17 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4709884 | 12.81625 | 103370.015 | 41.04 | | ^3A2 | 2 | 0.5203267 | 14.15881 | 114198.505 | 98.37 | | ^3A2 | 3 | 0.5497874 | 14.96048 | 120664.396 | 93.06 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.9549671940 2 ^1A1 -123.8576995229 3 ^1A1 -123.8035033640 1 ^3A1 -123.9920279673 2 ^3A1 -123.8550348037 3 ^3A1 -123.8418886068 1 ^1B1 -124.0779460721 2 ^1B1 -123.8212420128 3 ^1B1 -123.7014256905 1 ^3B1 -124.1865314779 2 ^3B1 -123.8364700874 3 ^3B1 -123.7254247622 1 ^1B2 -124.0779460721 2 ^1B2 -123.8212420128 3 ^1B2 -123.7014256905 1 ^3B2 -124.1865314779 2 ^3B2 -123.8364700874 3 ^3B2 -123.7254247622 1 ^1A2 -123.8577011415 2 ^1A2 -123.8052047826 3 ^1A2 -123.7871799215 1 ^3A2 -123.8722346547 2 ^3A2 -123.8228964251 3 ^3A2 -123.7934356590 Total SCF energy: -124.0746175825 Total RSTAR energy: -124.3432231036 Total CC3 energy: -124.3493186711 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3829114 | 10.41955 | 84039.341 | 94.77 | | ^1A1 | 2 | 0.4609620 | 12.54341 | 101169.464 | 20.74 | | ^1A1 | 3 | 0.5148035 | 14.00852 | 112986.317 | 16.92 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3459942 | 9.41498 | 75936.942 | 98.94 | | ^3A1 | 2 | 0.4880962 | 13.28177 | 107124.732 | 99.09 | | ^3A1 | 3 | 0.5032771 | 13.69487 | 110456.564 | 98.12 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2629595 | 7.15549 | 57712.930 | 94.87 | | ^1B1 | 2 | 0.5197422 | 14.14290 | 114070.219 | 88.70 | | ^1B1 | 3 | 0.6361339 | 17.31008 | 139615.260 | 81.71 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1561794 | 4.24986 | 34277.407 | 99.47 | | ^3B1 | 2 | 0.5043570 | 13.72425 | 110693.575 | 99.08 | | ^3B1 | 3 | 0.6153312 | 16.74401 | 135049.593 | 95.36 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2629595 | 7.15549 | 57712.930 | 94.87 | | ^1B2 | 2 | 0.5197422 | 14.14290 | 114070.219 | 88.70 | | ^1B2 | 3 | 0.6361339 | 17.31008 | 139615.260 | 81.71 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1561794 | 4.24986 | 34277.407 | 99.47 | | ^3B2 | 2 | 0.5043570 | 13.72425 | 110693.575 | 99.08 | | ^3B2 | 3 | 0.6153312 | 16.74401 | 135049.593 | 95.36 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4609626 | 12.54343 | 101169.590 | 13.43 | | ^1A2 | 2 | 0.5377688 | 14.63343 | 118026.619 | 92.57 | | ^1A2 | 3 | 0.5502603 | 14.97334 | 120768.172 | 81.53 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4430003 | 12.05465 | 97227.337 | 23.82 | | ^3A2 | 2 | 0.5214610 | 14.18968 | 114447.468 | 97.78 | | ^3A2 | 3 | 0.5451637 | 14.83466 | 119649.612 | 95.24 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.9664072558 2 ^1A1 -123.8883566729 3 ^1A1 -123.8345151282 1 ^3A1 -124.0033245007 2 ^3A1 -123.8612224756 3 ^3A1 -123.8460415316 1 ^1B1 -124.0863592127 2 ^1B1 -123.8295765067 3 ^1B1 -123.7131847358 1 ^3B1 -124.1931393137 2 ^3B1 -123.8449616298 3 ^3B1 -123.7339874439 1 ^1B2 -124.0863592127 2 ^1B2 -123.8295765067 3 ^1B2 -123.7131847358 1 ^3B2 -124.1931393137 2 ^3B2 -123.8449616298 3 ^3B2 -123.7339874439 1 ^1A2 -123.8883560974 2 ^1A2 -123.8115498231 3 ^1A2 -123.7990583884 1 ^3A2 -123.9063183235 2 ^3A2 -123.8278576332 3 ^3A2 -123.8041549213 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1302.268 175.048 Date and time (Linux) : Wed Oct 9 15:34:53 2019 Host name : nazare087.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 21 minutes 42 seconds Total wall time used in DALTON: 2 minutes 55 seconds Date and time (Linux) : Wed Oct 9 15:34:53 2019 Host name : nazare087.cluster