************************************************************************ *************** 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 15:35:17 2019 Host name : nazare064.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 1.000 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 5.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 5 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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 0.36688257 Isotope 1 5 : 0.00000000 0.00000000 -0.63311743 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- B 11.009305 F 18.998403 Total mass: 30.007708 amu Natural abundance: 80.100 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-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 -0.6331174310 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.3668825690 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 B z 3 2 F z 6 Symmetry B1 ( 2) 3 B x 1 4 F x 4 Symmetry B2 ( 3) 5 B y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- B F ------ ------ B : 0.000000 F : 0.529177 0.000000 Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 0.529177 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.951850 0.000000 1.000000 0.000000 IC 1.951850 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 258923.08 MHz ( 8.636744 cm-1) @ Nuclear repulsion energy : 45.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 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 0.13635597 0.34658227 1.15607402 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 28697 ( 26.5% ) HERMIT - Megabytes written: 0.330 Total CPU time used in HERMIT: 0.09 seconds Total wall time used in HERMIT: 0.05 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.415269 -7.997135 -1.717838 -0.695650 -0.260356 -0.098853 Huckel EWMO eigenvalues for symmetry : 2 -0.878475 -0.161425 Huckel EWMO eigenvalues for symmetry : 3 -0.878475 -0.161425 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:35:17 2019 Host name : nazare064.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -117.775504924 7.25D+00 -1.18D+02 5 1 1 0 Virial theorem: -V/T = 1.896944 @ MULPOP B -0.43; F 0.43; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -119.282786213 2.05D+00 -1.51D+00 5 1 1 0 Virial theorem: -V/T = 1.860831 @ MULPOP B -1.06; F 1.06; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -119.411096847 5.10D-01 -1.28D-01 5 1 1 0 Virial theorem: -V/T = 1.890880 @ MULPOP B -1.58; F 1.58; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -119.422909347 8.40D-02 -1.18D-02 5 1 1 0 Virial theorem: -V/T = 1.886690 @ MULPOP B -1.55; F 1.55; ----------------------------------------------------------------------------- @ 5 -119.423570387 1.40D-02 -6.61D-04 5 1 1 0 Virial theorem: -V/T = 1.886544 @ MULPOP B -1.57; F 1.57; ----------------------------------------------------------------------------- @ 6 -119.423601193 3.21D-03 -3.08D-05 5 1 1 0 Virial theorem: -V/T = 1.886517 @ MULPOP B -1.57; F 1.57; ----------------------------------------------------------------------------- @ 7 -119.423603045 7.45D-04 -1.85D-06 5 1 1 0 Virial theorem: -V/T = 1.886533 @ MULPOP B -1.57; F 1.57; ----------------------------------------------------------------------------- @ 8 -119.423603188 9.48D-05 -1.43D-07 5 1 1 0 Virial theorem: -V/T = 1.886529 @ MULPOP B -1.57; F 1.57; ----------------------------------------------------------------------------- @ 9 -119.423603189 1.12D-05 -9.14D-10 5 1 1 0 Virial theorem: -V/T = 1.886529 @ MULPOP B -1.57; F 1.57; ----------------------------------------------------------------------------- @ 10 -119.423603189 1.33D-06 -1.75D-11 5 1 1 0 Virial theorem: -V/T = 1.886529 @ MULPOP B -1.57; F 1.57; ----------------------------------------------------------------------------- @ 11 -119.423603189 2.69D-07 -2.27D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -119.423603189178 2.69D-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 -26.73166956 -8.29362583 -1.79181334 -0.73048522 -0.33738970 0.21414300 0.41986430 0.87830125 1.04957653 1.51846010 1.64029679 2.74483228 3.80752799 4.81798991 8.12759783 9.03487744 2 B1 -1.32113637 0.19673062 0.73512896 1.21038066 1.78468463 4.69633225 3 B2 -1.32113637 0.19673062 0.73512896 1.21038066 1.78468463 4.69633225 4 A2 0.87830125 3.80752799 E(LUMO) : 0.19673062 au (symmetry 2) - E(HOMO) : -0.33738970 au (symmetry 1) ------------------------------------------ gap : 0.53412032 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.033 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -119.423603189178 @ Nuclear repulsion: 45.000000000000 @ Electronic energy: -164.423603189178 @ Final gradient norm: 0.000000269475 Date and time (Linux) : Wed Oct 9 15:35:17 2019 Host name : nazare064.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 0.0038 1.0430 -0.0133 -0.0876 0.0598 0.0424 0.0377 2 B :s 0.0115 0.3166 1.0789 -1.6945 -0.4327 0.1661 -0.2783 3 B :s -0.0100 -0.2068 -0.6252 1.1306 -0.4228 -1.3238 1.8484 4 B :pz 0.0013 0.1375 0.6383 -1.4042 0.5317 -0.3851 0.8941 5 B :pz -0.0010 -0.0705 -0.3239 0.7339 -0.0727 -0.8438 -1.1949 6 B :dxx 0.0013 0.0025 -0.0196 -0.0003 -0.0008 0.1081 -0.2547 7 B :dyy 0.0013 0.0025 -0.0196 -0.0003 -0.0008 0.1081 -0.2547 8 B :dzz 0.0008 0.0188 0.0460 -0.1129 0.0533 0.0024 -0.2923 9 F :s 1.0031 -0.0312 0.0008 0.0011 0.0181 0.0170 -0.0289 10 F :s 0.0192 0.1434 1.0538 -0.2121 0.2743 0.2463 0.0324 11 F :s -0.0180 -0.2840 -0.7549 1.4335 -0.1890 0.7551 -0.5139 12 F :pz -0.0123 -0.1252 0.0051 1.1376 0.0158 0.1597 -0.0258 13 F :pz 0.0113 0.1087 0.0898 -0.2692 0.1262 0.1574 0.5810 14 F :dxx -0.0019 -0.0096 0.0068 -0.0019 -0.0103 -0.0094 -0.0058 15 F :dyy -0.0019 -0.0096 0.0068 -0.0019 -0.0103 -0.0094 -0.0058 16 F :dzz 0.0001 0.0122 0.0048 -0.0039 0.0185 -0.0015 -0.0057 Orbital 8 9 10 11 12 13 14 1 B :s -0.0000 -0.2278 -0.4178 0.9876 1.3820 -0.0000 -1.3928 2 B :s -0.0000 -1.5838 -1.1814 5.1430 5.8334 -0.0000 -6.5107 3 B :s -0.0000 0.4169 2.2714 -2.2911 -4.0046 0.0000 3.3613 4 B :pz 0.0000 -0.5096 0.3011 -1.3768 -1.5116 -0.0000 -4.3019 5 B :pz -0.0000 -0.1707 0.2213 0.1089 0.7525 0.0000 2.0028 6 B :dxx 0.4912 0.4629 -0.4676 -0.4709 0.4274 -0.1747 0.4672 7 B :dyy -0.4912 0.4629 -0.4676 -0.4709 0.4274 0.1747 0.4672 8 B :dzz 0.0000 -0.6398 -0.3325 -1.3054 -0.6256 -0.0000 -0.4452 9 F :s 0.0000 0.0002 0.0382 -0.0804 1.0685 -0.0000 0.6977 10 F :s 0.0000 -0.3032 0.4390 -0.4160 3.9219 -0.0000 2.4295 11 F :s -0.0000 1.5702 -0.3387 0.8470 -5.9453 0.0000 1.7300 12 F :pz -0.0000 0.4132 1.1327 -0.5429 -0.6529 0.0000 -0.5819 13 F :pz 0.0000 0.1876 -1.9091 2.3911 2.8216 -0.0000 1.0184 14 F :dxx 0.0283 0.0106 0.0690 -0.0299 0.0053 0.5206 0.3002 15 F :dyy -0.0283 0.0106 0.0690 -0.0299 0.0053 -0.5206 0.3002 16 F :dzz -0.0000 0.0001 -0.0338 0.0137 0.3858 0.0000 -0.6320 Orbital 15 1 B :s 1.0969 2 B :s 4.1920 3 B :s -2.5668 4 B :pz -0.0818 5 B :pz 0.1707 6 B :dxx 0.1760 7 B :dyy 0.1760 8 B :dzz -0.1560 9 F :s -0.1364 10 F :s -2.7699 11 F :s -2.3761 12 F :pz -0.3316 13 F :pz 1.4287 14 F :dxx 0.9487 15 F :dyy 0.9487 16 F :dzz 0.9407 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :px 0.6377 -0.0450 1.4423 -1.5818 3.1161 3.6686 2 B :px -0.3123 -1.0979 -1.0725 0.0917 -1.3871 -1.6357 3 B :dxz 0.1391 -0.0587 -0.5981 -0.7474 1.6620 1.1323 4 F :px 1.0186 0.2648 -0.3245 -0.8653 -1.0613 -0.2966 5 F :px -0.4872 0.1647 -0.0551 2.8582 -1.5187 -2.2879 6 F :dxz -0.0775 -0.0214 -0.0297 0.0389 -0.0670 1.3059 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :py 0.6377 -0.0450 1.4423 -1.5818 3.1161 3.6686 2 B :py -0.3123 -1.0979 -1.0725 0.0917 -1.3871 -1.6357 3 B :dyz 0.1391 -0.0587 -0.5981 -0.7474 1.6620 1.1323 4 F :py 1.0186 0.2648 -0.3245 -0.8653 -1.0613 -0.2966 5 F :py -0.4872 0.1647 -0.0551 2.8582 -1.5187 -2.2879 6 F :dyz -0.0775 -0.0214 -0.0297 0.0389 -0.0670 1.3059 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 B :dxy -0.9825 -0.3495 2 F :dxy -0.0566 1.0412 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 15:35:17 2019 Host name : nazare064.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.7317 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -8.2936 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster MP2 energy : -119.6298948064014382 Iter. 1: Coupled cluster CC2 energy : -119.6298113967319665 Iter. 2: Coupled cluster CC2 energy : -119.6309530137706076 Iter. 3: Coupled cluster CC2 energy : -119.6310901445833110 Iter. 4: Coupled cluster CC2 energy : -119.6310630844788960 Iter. 5: Coupled cluster CC2 energy : -119.6310630528500383 Iter. 6: Coupled cluster CC2 energy : -119.6310644475006484 Iter. 7: Coupled cluster CC2 energy : -119.6310646162336013 Iter. 8: Coupled cluster CC2 energy : -119.6310645874156080 Iter. 9: Coupled cluster CC2 energy : -119.6310645885999122 CC2 energy converged to within 0.10D-07 is -119.631064588600 Final 2-norm of the CC vector function: 8.18763808D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -119.4236031892 Total MP2 energy: -119.6298948064 Total CC2 energy: -119.6310645886 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1937 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3154129505 8.5828229822 2 0.5052939799 13.7497486273 3 0.5501464915 14.9702475519 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -119.315651638050895 @@ 1 2 -119.125770608655259 @@ 1 3 -119.080918097103648 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1098 % Double Excitation Contribution : 1.8902 % ||T1||/||T2|| : 7.2046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.986896 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 23 12 | 265 | 0.035511 | | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.051664 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.077617 | | 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | 0.031620 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.028947 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.028947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.198101 Printed all double excitations greater than 0.027497 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9196 % Double Excitation Contribution : 2.0804 % ||T1||/||T2|| : 6.8605 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | -0.576912 | | 1 1 | 2 3 | 24 | | 0.795700 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | -0.039078 | | 1 1 1 1 | 4 1 2 2 | 15 12 | 117 | -0.033807 | | 1 1 1 1 | 2 1 3 2 | 24 12 | 288 | -0.034125 | | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.050054 | | 2 1 2 1 | 3 1 1 2 | 36 12 | 642 | 0.031042 | | 3 1 3 1 | 3 1 1 2 | 41 12 | 832 | 0.031042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.197909 Printed all double excitations greater than 0.028847 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7086 % Double Excitation Contribution : 3.2914 % ||T1||/||T2|| : 5.4205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | 0.805196 | | 1 1 | 2 3 | 24 | | 0.555219 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | 0.056369 | | 1 1 1 1 | 4 1 2 2 | 15 12 | 117 | 0.047755 | | 1 1 1 1 | 5 1 2 2 | 16 12 | 132 | 0.039497 | | 1 1 1 1 | 2 1 3 2 | 24 12 | 288 | 0.072330 | | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.037307 | | 2 1 2 1 | 3 1 1 2 | 36 12 | 642 | -0.043911 | | 3 1 3 1 | 3 1 1 2 | 41 12 | 832 | -0.043911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.196681 Printed all double excitations greater than 0.036284 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2957583235 8.0479933746 2 0.4110008363 11.1839016662 3 0.5096146701 13.8673205863 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -119.335306265077975 @@ 1 2 -119.220063752335804 @@ 1 3 -119.121449918531098 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5997 % Double Excitation Contribution (+/-): 0.0810 % / 0.3192 % ||T1||/||T2|| : 15.7747 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.989109 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.031771 | | 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | 0.020838 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.014159 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.014159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199599 Printed all double excitations greater than 0.012653 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.8415 % Double Excitation Contribution (+/-): 0.0289 % / 0.1297 % ||T1||/||T2|| : 25.0969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.991326 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.014567 | | 1 1 1 1 | 6 2 3 3 | 28 24 | (-) 402 | -0.012752 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.009876 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.009876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199841 Printed all double excitations greater than 0.007963 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7592 % Double Excitation Contribution (+/-): 0.4140 % / 0.8268 % ||T1||/||T2|| : 8.9215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | 0.979704 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 15 12 | (-) 117 | 0.026323 | | 1 1 1 1 | 5 1 2 2 | 16 12 | (-) 132 | 0.026910 | | 1 1 1 1 | 2 1 3 2 | 24 12 | (+) 288 | 0.030439 | | 1 1 1 1 | 2 1 3 2 | 24 12 | (-) 288 | 0.037647 | | 2 1 2 1 | 3 1 1 2 | 36 12 | (+) 642 | -0.022750 | | 2 1 2 1 | 3 1 1 2 | 36 12 | (-) 642 | -0.026095 | | 3 1 3 1 | 3 1 1 2 | 41 12 | (+) 832 | -0.022750 | | 3 1 3 1 | 3 1 1 2 | 41 12 | (-) 832 | -0.026095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198755 Printed all double excitations greater than 0.022278 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3036293147 8.2621739404 2 0.5301320417 14.4256266678 3 0.7439159193 20.2429819008 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -119.327435273874912 @@ 2 2 -119.100932546931588 @@ 2 3 -118.887148669270900 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6856 % Double Excitation Contribution : 2.3144 % ||T1||/||T2|| : 6.4967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.986955 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.061589 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.101151 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.044253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.197672 Printed all double excitations greater than 0.030426 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8119 % Double Excitation Contribution : 4.1881 % ||T1||/||T2|| : 4.7830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.969905 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.064248 | | 2 1 1 1 | 1 9 2 1 | 6 9 | 230 | 0.055956 | | 2 1 1 1 | 2 9 2 1 | 7 9 | 231 | 0.046014 | | 2 1 1 1 | 5 9 3 1 | 15 9 | 239 | 0.082168 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.042730 | | 2 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.050868 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.049330 | | 4 1 3 1 | 1 9 1 1 | 27 9 | 251 | -0.052357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.195767 Printed all double excitations greater than 0.040929 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2606 % Double Excitation Contribution : 1.7394 % ||T1||/||T2|| : 7.5161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.987062 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.055640 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.051379 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.042098 | | 1 1 2 1 | 7 7 1 2 | 22 18 | 498 | 0.038197 | | 2 3 3 1 | 1 3 1 2 | 12 8 | 1328 | -0.038197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198253 Printed all double excitations greater than 0.026377 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2478210572 6.7435540025 2 0.5254676883 14.2987031561 3 0.6200685594 16.8729238054 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -119.383243531408993 @@ 2 2 -119.105596900304775 @@ 2 3 -119.010996029234789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7246 % Double Excitation Contribution (+/-): 0.0466 % / 0.2288 % ||T1||/||T2|| : 19.0281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.985230 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.027793 | | 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.012765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.199724 Printed all double excitations greater than 0.010496 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5525 % Double Excitation Contribution (+/-): 0.4426 % / 1.0049 % ||T1||/||T2|| : 8.2513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.979123 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.030238 | | 2 1 1 1 | 1 9 2 1 | 6 9 | (-) 230 | -0.028759 | | 2 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | -0.041023 | | 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 256 | 0.025564 | | 1 1 2 1 | 8 5 1 2 | 23 16 | (+) 443 | -0.028036 | | 4 1 3 1 | 1 9 1 1 | 27 9 | (-) 251 | 0.026030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198547 Printed all double excitations greater than 0.024062 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7810 % Double Excitation Contribution (+/-): 0.0508 % / 0.1682 % ||T1||/||T2|| : 21.3438 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.983709 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.013243 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.012726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.199781 Printed all double excitations greater than 0.009360 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3036293147 8.2621739404 2 0.5301320417 14.4256266678 3 0.7439159193 20.2429819008 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -119.327435273874897 @@ 3 2 -119.100932546931588 @@ 3 3 -118.887148669270900 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6856 % Double Excitation Contribution : 2.3144 % ||T1||/||T2|| : 6.4967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.986955 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.061589 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.101151 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.044253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.197672 Printed all double excitations greater than 0.030426 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8119 % Double Excitation Contribution : 4.1881 % ||T1||/||T2|| : 4.7830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.969905 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.064248 | | 3 1 1 1 | 1 9 2 1 | 6 9 | 230 | 0.055956 | | 3 1 1 1 | 2 9 2 1 | 7 9 | 231 | 0.046014 | | 3 1 1 1 | 5 9 3 1 | 15 9 | 239 | 0.082168 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.049330 | | 3 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.052357 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.042730 | | 1 1 3 1 | 10 9 1 1 | 27 9 | 251 | -0.050868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.195767 Printed all double excitations greater than 0.040929 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2606 % Double Excitation Contribution : 1.7394 % ||T1||/||T2|| : 7.5161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.987062 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.055640 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.051379 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.042098 | | 1 1 3 1 | 5 7 1 2 | 22 18 | 498 | -0.038197 | | 2 2 3 1 | 1 3 1 2 | 12 8 | 1328 | -0.038197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198253 Printed all double excitations greater than 0.026377 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2478210572 6.7435540025 2 0.5254676883 14.2987031561 3 0.6200685594 16.8729238054 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -119.383243531408993 @@ 3 2 -119.105596900304775 @@ 3 3 -119.010996029234775 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7246 % Double Excitation Contribution (+/-): 0.0466 % / 0.2288 % ||T1||/||T2|| : 19.0281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.985230 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.027793 | | 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.012765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.199724 Printed all double excitations greater than 0.010496 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5525 % Double Excitation Contribution (+/-): 0.4426 % / 1.0049 % ||T1||/||T2|| : 8.2513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.979123 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.030238 | | 3 1 1 1 | 1 9 2 1 | 6 9 | (-) 230 | -0.028759 | | 3 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | -0.041023 | | 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 256 | 0.026030 | | 1 1 3 1 | 10 9 1 1 | 27 9 | (-) 251 | 0.025564 | | 1 1 3 1 | 6 5 1 2 | 23 16 | (+) 443 | -0.028036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198547 Printed all double excitations greater than 0.024062 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7810 % Double Excitation Contribution (+/-): 0.0508 % / 0.1682 % ||T1||/||T2|| : 21.3438 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.983709 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.013243 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.012726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.199781 Printed all double excitations greater than 0.009360 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.307 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no.302 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8641836840 23.5156342534 2 1.0718053787 29.1653079570 3 1.0904942819 29.6738588822 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -118.766880904595496 @@ 4 2 -118.559259209939185 @@ 4 3 -118.540570306748066 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5923 % Double Excitation Contribution : 6.4077 % ||T1||/||T2|| : 3.8218 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 5 | | 0.967052 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.216900 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.051415 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.051415 | | 3 2 1 1 | 2 2 3 3 | 12 12 | 320 | -0.052595 | | 4 1 1 1 | 2 2 3 2 | 6 13 | 982 | 0.054096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.193486 Printed all double excitations greater than 0.050627 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.1653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.0407 % Double Excitation Contribution : 84.9593 % ||T1||/||T2|| : 0.4208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.229554 | | 3 2 | 1 1 | 7 | | -0.229556 | | 4 1 | 1 3 | 5 | | 0.207331 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.919175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.077565 Printed all double excitations greater than 0.184347 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.6739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6095 % Double Excitation Contribution : 4.3905 % ||T1||/||T2|| : 4.6665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | 0.973002 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | -0.058829 | | 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | -0.058847 | | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.064513 | | 4 1 1 1 | 2 7 1 1 | 2 7 | 882 | 0.047593 | | 4 1 1 1 | 1 7 3 1 | 5 7 | 885 | 0.051849 | | 3 1 2 1 | 4 8 1 1 | 10 8 | 906 | -0.048044 | | 2 1 3 1 | 4 8 1 1 | 15 8 | 911 | -0.048044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.195560 Printed all double excitations greater than 0.041907 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no.302 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8168146775 22.2266580191 2 1.0629562069 28.9245097431 3 1.0889376804 29.6315016013 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -118.814249911052784 @@ 4 2 -118.568108381744324 @@ 4 3 -118.542126908229548 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.8242 % Double Excitation Contribution (+/-): 0.0303 % / 0.1455 % ||T1||/||T2|| : 23.8311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 5 | | 0.996793 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 2 2 2 | 3 13 | (-) 979 | 0.012323 | | 4 1 1 1 | 2 2 2 2 | 4 13 | (-) 980 | -0.014147 | | 4 1 1 1 | 2 2 3 2 | 6 13 | (-) 982 | -0.012651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199824 Printed all double excitations greater than 0.008385 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.9245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.5155 % Double Excitation Contribution (+/-): 0.1195 % / 75.3650 % ||T1||/||T2|| : 0.5699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.347618 | | 3 2 | 1 1 | 7 | | 0.347618 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.866736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.099026 Printed all double excitations greater than 0.173764 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.6315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7237 % Double Excitation Contribution (+/-): 0.2995 % / 0.9768 % ||T1||/||T2|| : 8.7950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | -0.983474 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | -0.029015 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | 0.029015 | | 4 1 1 1 | 2 7 1 1 | 2 7 | (-) 882 | 0.024312 | | 4 1 1 1 | 1 7 3 1 | 5 7 | (-) 885 | 0.024693 | | 3 1 2 1 | 4 8 1 1 | 10 8 | (-) 906 | -0.024285 | | 2 1 3 1 | 4 8 1 1 | 15 8 | (-) 911 | -0.024285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198720 Printed all double excitations greater than 0.022595 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -119.6310645885999122 Iter. 1: Coupled cluster CCSD energy : -119.6401219187992098 Iter. 2: Coupled cluster CCSD energy : -119.6435501322553279 Iter. 3: Coupled cluster CCSD energy : -119.6434749906829609 Iter. 4: Coupled cluster CCSD energy : -119.6434637858419592 Iter. 5: Coupled cluster CCSD energy : -119.6434632990352753 Iter. 6: Coupled cluster CCSD energy : -119.6434620540423595 Iter. 7: Coupled cluster CCSD energy : -119.6434621241368745 Iter. 8: Coupled cluster CCSD energy : -119.6434621450526947 Iter. 9: Coupled cluster CCSD energy : -119.6434621471461952 CCSD energy converged to within 0.10D-07 is -119.643462147146 Final 2-norm of the CC vector function: 2.89684014D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -119.4236031892 Total RSTAR energy: -119.6310645886 Total CCSD energy: -119.6434621471 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1937 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3146268614 8.5614324091 2 0.5027951886 13.6817530567 3 0.5521129733 15.0237582444 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -119.328835285719222 @@ 1 2 -119.140666958515808 @@ 1 3 -119.091349173822664 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7451 % Double Excitation Contribution : 3.2549 % ||T1||/||T2|| : 5.4519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.980646 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 23 12 | 265 | 0.042314 | | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.059123 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.114100 | | 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | 0.053662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.196718 Printed all double excitations greater than 0.036082 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5296 % Double Excitation Contribution : 3.4704 % ||T1||/||T2|| : 5.2740 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | -0.509338 | | 1 1 | 2 3 | 24 | | 0.833948 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.039677 | | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.092292 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.059386 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.059386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.196499 Printed all double excitations greater than 0.037258 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7410 % Double Excitation Contribution : 4.2590 % ||T1||/||T2|| : 4.7413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | 0.842329 | | 1 1 | 2 3 | 24 | | 0.485664 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | 0.051806 | | 1 1 1 1 | 4 1 2 2 | 15 12 | 117 | 0.045163 | | 1 1 1 1 | 5 1 2 2 | 16 12 | 132 | 0.049512 | | 1 1 1 1 | 2 1 3 2 | 24 12 | 288 | 0.091696 | | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.056245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.195695 Printed all double excitations greater than 0.041275 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2964985188 8.0681351139 2 0.4143347344 11.2746216497 3 0.5110212142 13.9055945981 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -119.346963628304650 @@ 1 2 -119.229127412729625 @@ 1 3 -119.132440932981666 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3254 % Double Excitation Contribution (+/-): 0.0850 % / 0.5896 % ||T1||/||T2|| : 12.1344 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.988620 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.048418 | | 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | 0.029038 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.017842 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.017842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.199324 Printed all double excitations greater than 0.016426 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6842 % Double Excitation Contribution (+/-): 0.0305 % / 0.2853 % ||T1||/||T2|| : 17.7676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.991020 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.026084 | | 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | 0.011367 | | 1 1 1 1 | 6 2 3 3 | 28 24 | (-) 402 | -0.016048 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.018387 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.018387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199684 Printed all double excitations greater than 0.011239 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5962 % Double Excitation Contribution (+/-): 0.4292 % / 0.9747 % ||T1||/||T2|| : 8.3805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | 0.979085 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 15 12 | (-) 117 | 0.024440 | | 1 1 1 1 | 5 1 2 2 | 16 12 | (-) 132 | 0.026822 | | 1 1 1 1 | 2 1 3 2 | 24 12 | (+) 288 | 0.039335 | | 1 1 1 1 | 2 1 3 2 | 24 12 | (-) 288 | 0.049163 | | 2 1 2 1 | 3 1 1 2 | 36 12 | (-) 642 | -0.024214 | | 3 1 3 1 | 3 1 1 2 | 41 12 | (-) 832 | -0.024214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198591 Printed all double excitations greater than 0.023697 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2994738737 8.1490986379 2 0.5347310016 14.5507707338 3 0.7342474731 19.9798900958 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -119.343988273452709 @@ 2 2 -119.108731145535003 @@ 2 3 -118.909214674042659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2977 % Double Excitation Contribution : 4.7023 % ||T1||/||T2|| : 4.5018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.974962 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.081405 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.159239 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.066730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.195241 Printed all double excitations greater than 0.043369 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1426 % Double Excitation Contribution : 4.8574 % ||T1||/||T2|| : 4.4257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.965795 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.053959 | | 2 1 1 1 | 1 9 2 1 | 6 9 | 230 | 0.049094 | | 2 1 1 1 | 2 9 2 1 | 7 9 | 231 | 0.048654 | | 2 1 1 1 | 5 9 3 1 | 15 9 | 239 | 0.106879 | | 2 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.045177 | | 4 1 3 1 | 1 9 1 1 | 27 9 | 251 | -0.047654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.195082 Printed all double excitations greater than 0.044079 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2655 % Double Excitation Contribution : 11.7345 % ||T1||/||T2|| : 2.7426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.933391 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.223637 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.160997 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.104818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.187899 Printed all double excitations greater than 0.068511 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2495278029 6.7899969154 2 0.5292821440 14.4024997754 3 0.6215648690 16.9136404606 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -119.393934344259989 @@ 2 2 -119.114180003164478 @@ 2 3 -119.021897278190849 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4790 % Double Excitation Contribution (+/-): 0.0480 % / 0.4731 % ||T1||/||T2|| : 13.8176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.984523 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.016457 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.046026 | | 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.020413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.199478 Printed all double excitations greater than 0.014437 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3099 % Double Excitation Contribution (+/-): 0.4170 % / 1.2732 % ||T1||/||T2|| : 7.6267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.977012 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | -0.054614 | | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.028527 | | 1 1 2 1 | 8 5 1 2 | 23 16 | (+) 443 | -0.034000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198303 Printed all double excitations greater than 0.026001 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4684 % Double Excitation Contribution (+/-): 0.0738 % / 0.4578 % ||T1||/||T2|| : 13.6790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.983341 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.031657 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.028634 | | 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | -0.015749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.199468 Printed all double excitations greater than 0.014582 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2994738737 8.1490986379 2 0.5347310016 14.5507707338 3 0.7342474731 19.9798900958 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -119.343988273452723 @@ 3 2 -119.108731145535018 @@ 3 3 -118.909214674042687 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2977 % Double Excitation Contribution : 4.7023 % ||T1||/||T2|| : 4.5018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.974962 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.081405 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.159239 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.066730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.195241 Printed all double excitations greater than 0.043369 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1426 % Double Excitation Contribution : 4.8574 % ||T1||/||T2|| : 4.4257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.965795 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.053959 | | 3 1 1 1 | 1 9 2 1 | 6 9 | 230 | 0.049094 | | 3 1 1 1 | 2 9 2 1 | 7 9 | 231 | 0.048654 | | 3 1 1 1 | 5 9 3 1 | 15 9 | 239 | 0.106879 | | 3 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.047654 | | 1 1 3 1 | 10 9 1 1 | 27 9 | 251 | -0.045177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.195082 Printed all double excitations greater than 0.044079 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2655 % Double Excitation Contribution : 11.7345 % ||T1||/||T2|| : 2.7426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.933391 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.223637 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.160997 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.104818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.187899 Printed all double excitations greater than 0.068511 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2495278029 6.7899969154 2 0.5292821440 14.4024997754 3 0.6215648690 16.9136404606 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -119.393934344260003 @@ 3 2 -119.114180003164478 @@ 3 3 -119.021897278190863 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4790 % Double Excitation Contribution (+/-): 0.0480 % / 0.4731 % ||T1||/||T2|| : 13.8176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.984523 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.016457 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.046026 | | 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.020413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.199478 Printed all double excitations greater than 0.014437 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3099 % Double Excitation Contribution (+/-): 0.4170 % / 1.2732 % ||T1||/||T2|| : 7.6267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.977012 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | -0.054614 | | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.028527 | | 1 1 3 1 | 6 5 1 2 | 23 16 | (+) 443 | -0.034000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198303 Printed all double excitations greater than 0.026001 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4684 % Double Excitation Contribution (+/-): 0.0738 % / 0.4578 % ||T1||/||T2|| : 13.6790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.983341 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.031657 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.028634 | | 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | -0.015749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.199468 Printed all double excitations greater than 0.014582 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7117425730 19.3675006127 2 0.8784830856 23.9047407643 3 1.0254342973 27.9034866459 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -118.931719574137816 @@ 4 2 -118.764979061544608 @@ 4 3 -118.618027849844680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.9158 % Double Excitation Contribution : 89.0842 % ||T1||/||T2|| : 0.3500 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 5 | | -0.324388 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.875828 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.225115 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.225115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.066078 Printed all double excitations greater than 0.188769 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.9802 % Double Excitation Contribution : 20.0198 % ||T1||/||T2|| : 1.9988 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 5 | | 0.892403 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.352486 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.090615 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.090615 | | 3 2 1 1 | 2 2 3 3 | 12 12 | 320 | -0.138610 | | 4 1 1 1 | 1 2 2 2 | 3 13 | 979 | -0.116124 | | 4 1 1 1 | 2 2 3 2 | 6 13 | 982 | 0.093794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.178863 Printed all double excitations greater than 0.089487 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.9130 % Double Excitation Contribution : 71.0870 % ||T1||/||T2|| : 0.6378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | 0.521487 | | 4 1 | 1 3 | 5 | | 0.117439 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | -0.505073 | | 3 2 1 1 | 1 2 3 2 | 11 7 | 179 | 0.181404 | | 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | -0.505073 | | 3 2 1 1 | 2 1 2 3 | 7 11 | 287 | 0.181403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9283 Printed all single excitations greater than 0.107542 Printed all double excitations greater than 0.168626 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6997753340 19.0418554732 2 0.8178031228 22.2535549824 3 0.9873316248 26.8666601849 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -118.943686813181571 @@ 4 2 -118.825659024355332 @@ 4 3 -118.656130522351845 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6973 % Double Excitation Contribution (+/-): 0.2279 % / 98.0748 % ||T1||/||T2|| : 0.1314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.091095 | | 3 2 | 1 1 | 7 | | 0.091095 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.934270 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.205665 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.205665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.026056 Printed all double excitations greater than 0.198295 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5080 % Double Excitation Contribution (+/-): 0.0401 % / 0.4519 % ||T1||/||T2|| : 14.2217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 5 | | 0.995578 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.018296 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.018296 | | 4 1 1 1 | 1 2 2 2 | 3 13 | (-) 979 | 0.025209 | | 4 1 1 1 | 2 2 2 2 | 4 13 | (-) 980 | -0.029977 | | 4 1 1 1 | 2 2 3 2 | 6 13 | (-) 982 | -0.022108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.199507 Printed all double excitations greater than 0.014028 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.8561 % Double Excitation Contribution (+/-): 0.2403 % / 81.9037 % ||T1||/||T2|| : 0.4662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.244695 | | 3 2 | 1 1 | 7 | | -0.244695 | | 4 1 | 1 2 | 3 | | 0.225600 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.611160 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.611160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.084513 Printed all double excitations greater than 0.181267 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -119.6434621471461952 Iter. 1: Coupled cluster CC3 energy : -119.6465263696220944 Iter. 2: Coupled cluster CC3 energy : -119.6465330373934961 Iter. 3: Coupled cluster CC3 energy : -119.6466255887043388 Iter. 4: Coupled cluster CC3 energy : -119.6466323057726413 Iter. 5: Coupled cluster CC3 energy : -119.6466301707331326 Iter. 6: Coupled cluster CC3 energy : -119.6466298848814347 Iter. 7: Coupled cluster CC3 energy : -119.6466299660078647 Iter. 8: Coupled cluster CC3 energy : -119.6466299767685797 Iter. 9: Coupled cluster CC3 energy : -119.6466299789798740 CC3 energy converged to within 0.10D-07 is -119.646629978980 Final 2-norm of the CC vector function: 1.08496833D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -119.4236031892 Total RSTAR energy: -119.6434621471 Total CC3 energy: -119.6466299790 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1937 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.552113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3151995217 8.5770152874 2 0.5018763170 13.6567492888 3 0.5528984456 15.0451320320 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -119.331430457293010 @@ 1 2 -119.144753661941309 @@ 1 3 -119.093731533391434 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2797 % Double Excitation Contribution : 3.7203 % ||T1||/||T2|| : 5.0872 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.978368 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 23 12 | 265 | 0.052198 | | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.065511 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.119508 | | 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | 0.055016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.196244 Printed all double excitations greater than 0.038576 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8847 % Double Excitation Contribution : 4.1153 % ||T1||/||T2|| : 4.8270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | -0.475480 | | 1 1 | 2 3 | 24 | | 0.850266 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.042401 | | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.095469 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.070166 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.070166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.195841 Printed all double excitations greater than 0.040572 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4387 % Double Excitation Contribution : 5.5613 % ||T1||/||T2|| : 4.1209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | 0.833067 | | 1 1 | 2 3 | 24 | | 0.488728 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | 0.066425 | | 1 1 1 1 | 4 1 2 2 | 15 12 | 117 | 0.050923 | | 1 1 1 1 | 5 1 2 2 | 16 12 | 132 | 0.052684 | | 1 1 1 1 | 2 1 3 2 | 24 12 | 288 | 0.117425 | | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.057396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.194359 Printed all double excitations greater than 0.047165 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= 0.552898 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315200 8.577019 2 0.501876 13.656748 3 0.552900 15.045167 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -119.093730238530568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2797 % Double Excitation Contribution : 3.7203 % ||T1||/||T2|| : 5.0872 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.978368 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 23 12 | 265 | 0.052198 | | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.065511 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.119508 | | 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | 0.055017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.196244 Printed all double excitations greater than 0.038576 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8848 % Double Excitation Contribution : 4.1152 % ||T1||/||T2|| : 4.8270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | -0.475468 | | 1 1 | 2 3 | 24 | | 0.850273 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.042401 | | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.095470 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.070166 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.070166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.195842 Printed all double excitations greater than 0.040572 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4387 % Double Excitation Contribution : 5.5613 % ||T1||/||T2|| : 4.1209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | 0.833070 | | 1 1 | 2 3 | 24 | | 0.488723 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | 0.066426 | | 1 1 1 1 | 4 1 2 2 | 15 12 | 117 | 0.050923 | | 1 1 1 1 | 5 1 2 2 | 16 12 | 132 | 0.052684 | | 1 1 1 1 | 2 1 3 2 | 24 12 | 288 | 0.117426 | | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.057396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.194359 Printed all double excitations greater than 0.047165 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= 0.501876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315203 8.577109 2 0.501908 13.657607 Converged root to diff. -0.000032 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -119.144722156949058 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2872 % Double Excitation Contribution : 3.7128 % ||T1||/||T2|| : 5.0925 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.978406 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 23 12 | 265 | 0.052045 | | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.065414 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.119420 | | 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | 0.055000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.196252 Printed all double excitations greater than 0.038537 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8950 % Double Excitation Contribution : 4.1050 % ||T1||/||T2|| : 4.8333 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | -0.475659 | | 1 1 | 2 3 | 24 | | 0.850220 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.042364 | | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.095456 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.070050 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.070050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.195852 Printed all double excitations greater than 0.040521 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.315203 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315208 8.577247 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -119.331421958746091 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3145 % Double Excitation Contribution : 3.6855 % ||T1||/||T2|| : 5.1121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.978542 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 23 12 | 265 | 0.051407 | | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.065042 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.119104 | | 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | 0.054930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.196280 Printed all double excitations greater than 0.038395 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.511021 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2974800102 8.0948428524 2 0.4154752460 11.3056565486 3 0.5137481405 13.9797980392 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -119.349149968775990 @@ 1 2 -119.231154732980897 @@ 1 3 -119.132881838447588 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2478 % Double Excitation Contribution (+/-): 0.0963 % / 0.6559 % ||T1||/||T2|| : 11.4866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.988005 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.050835 | | 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | 0.029721 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.019032 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.019032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199246 Printed all double excitations greater than 0.017346 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6515 % Double Excitation Contribution (+/-): 0.0343 % / 0.3142 % ||T1||/||T2|| : 16.9100 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.990993 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.027711 | | 1 1 1 1 | 6 2 3 3 | 28 24 | (-) 402 | -0.016084 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.019191 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.019191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199651 Printed all double excitations greater than 0.011807 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1375 % Double Excitation Contribution (+/-): 0.5865 % / 1.2759 % ||T1||/||T2|| : 7.2589 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | 0.976672 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 15 12 | (-) 117 | 0.028278 | | 1 1 1 1 | 5 1 2 2 | 16 12 | (-) 132 | 0.028892 | | 1 1 1 1 | 2 1 3 2 | 24 12 | (+) 288 | 0.050141 | | 1 1 1 1 | 2 1 3 2 | 24 12 | (-) 288 | 0.061619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.198129 Printed all double excitations greater than 0.027294 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= 0.513748 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.297481 8.094875 2 0.415476 11.305677 3 0.513757 13.980038 Converged root to diff. -0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -119.132873033858559 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2478 % Double Excitation Contribution (+/-): 0.0963 % / 0.6559 % ||T1||/||T2|| : 11.4866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.988004 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.050834 | | 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | 0.029721 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.019032 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.019032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199246 Printed all double excitations greater than 0.017346 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6515 % Double Excitation Contribution (+/-): 0.0343 % / 0.3142 % ||T1||/||T2|| : 16.9100 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.990993 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.027711 | | 1 1 1 1 | 6 2 3 3 | 28 24 | (-) 402 | -0.016084 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.019190 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.019190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199651 Printed all double excitations greater than 0.011807 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1375 % Double Excitation Contribution (+/-): 0.5865 % / 1.2759 % ||T1||/||T2|| : 7.2590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | 0.976672 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 15 12 | (-) 117 | 0.028278 | | 1 1 1 1 | 5 1 2 2 | 16 12 | (-) 132 | 0.028892 | | 1 1 1 1 | 2 1 3 2 | 24 12 | (+) 288 | 0.050142 | | 1 1 1 1 | 2 1 3 2 | 24 12 | (-) 288 | 0.061619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.198129 Printed all double excitations greater than 0.027294 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= 0.415476 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.297473 8.094645 2 0.415460 11.305229 Converged root to diff. 0.000016 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -119.231170447494534 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2498 % Double Excitation Contribution (+/-): 0.0960 % / 0.6542 % ||T1||/||T2|| : 11.5023 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.988025 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.050773 | | 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | 0.029706 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.019006 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.019006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199248 Printed all double excitations greater than 0.017322 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6522 % Double Excitation Contribution (+/-): 0.0341 % / 0.3137 % ||T1||/||T2|| : 16.9264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.990997 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.027684 | | 1 1 1 1 | 6 2 3 3 | 28 24 | (-) 402 | -0.016084 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.019181 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.019181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199652 Printed all double excitations greater than 0.011795 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.297473 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.297468 8.094517 Converged root to diff. 0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -119.349161953916393 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2526 % Double Excitation Contribution (+/-): 0.0956 % / 0.6518 % ||T1||/||T2|| : 11.5239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.988041 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.050682 | | 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | 0.029685 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.018971 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.018971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199251 Printed all double excitations greater than 0.017290 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.734247 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3000348053 8.1643623639 2 0.5356612839 14.5760850036 3 0.7230331554 19.6747329868 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -119.346595173660177 @@ 2 2 -119.110968695041691 @@ 2 3 -118.923596823629168 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8189 % Double Excitation Contribution : 5.1811 % ||T1||/||T2|| : 4.2779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.972544 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.089959 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.165566 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.067660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.194750 Printed all double excitations greater than 0.045524 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3650 % Double Excitation Contribution : 6.6350 % ||T1||/||T2|| : 3.7512 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.956583 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.071205 | | 2 1 1 1 | 1 9 2 1 | 6 9 | 230 | 0.057140 | | 2 1 1 1 | 2 9 2 1 | 7 9 | 231 | 0.052475 | | 2 1 1 1 | 5 9 3 1 | 15 9 | 239 | 0.137134 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.051904 | | 4 1 3 1 | 1 9 1 1 | 27 9 | 251 | -0.051849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.193251 Printed all double excitations greater than 0.051517 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.9871 % Double Excitation Contribution : 44.0129 % ||T1||/||T2|| : 1.1279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.739349 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.574842 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | 0.172725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.149649 Printed all double excitations greater than 0.132684 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= 0.723033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.300033 8.164316 2 0.535664 14.576166 3 0.723127 19.677287 Converged root to diff. -0.000094 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -118.923502956095106 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8192 % Double Excitation Contribution : 5.1808 % ||T1||/||T2|| : 4.2781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.972546 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.089939 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.165566 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.067658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.194750 Printed all double excitations greater than 0.045523 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3721 % Double Excitation Contribution : 6.6279 % ||T1||/||T2|| : 3.7534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.956622 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.071122 | | 2 1 1 1 | 1 9 2 1 | 6 9 | 230 | 0.057105 | | 2 1 1 1 | 2 9 2 1 | 7 9 | 231 | 0.052463 | | 2 1 1 1 | 5 9 3 1 | 15 9 | 239 | 0.137040 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.051863 | | 4 1 3 1 | 1 9 1 1 | 27 9 | 251 | -0.051832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.193259 Printed all double excitations greater than 0.051489 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.2778 % Double Excitation Contribution : 43.7222 % ||T1||/||T2|| : 1.1345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.741318 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.572685 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | 0.172083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.150037 Printed all double excitations greater than 0.132246 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= 0.535664 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.300013 8.163769 2 0.535722 14.577732 Converged root to diff. -0.000058 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -119.110908174719384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8494 % Double Excitation Contribution : 5.1506 % ||T1||/||T2|| : 4.2913 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.972699 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.089404 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.165193 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.067605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.194781 Printed all double excitations greater than 0.045390 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5009 % Double Excitation Contribution : 6.4991 % ||T1||/||T2|| : 3.7930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.957282 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.069845 | | 2 1 1 1 | 1 9 2 1 | 6 9 | 230 | 0.056687 | | 2 1 1 1 | 2 9 2 1 | 7 9 | 231 | 0.052284 | | 2 1 1 1 | 5 9 3 1 | 15 9 | 239 | 0.134733 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.051347 | | 4 1 3 1 | 1 9 1 1 | 27 9 | 251 | -0.051666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.193392 Printed all double excitations greater than 0.050987 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.300013 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299995 8.163286 Converged root to diff. 0.000018 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -119.346634721794501 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8808 % Double Excitation Contribution : 5.1192 % ||T1||/||T2|| : 4.3052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.972859 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.088839 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.164797 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.067558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.194814 Printed all double excitations greater than 0.045251 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.621565 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2507810790 6.8241002945 2 0.5304144489 14.4333113603 3 0.6204846239 16.8842454970 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -119.395848899935842 @@ 2 2 -119.116215530050283 @@ 2 3 -119.026145355092126 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4257 % Double Excitation Contribution (+/-): 0.0548 % / 0.5194 % ||T1||/||T2|| : 13.1582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.984086 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.017730 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.047472 | | 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.020711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199425 Printed all double excitations greater than 0.015156 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6318 % Double Excitation Contribution (+/-): 0.5851 % / 1.7831 % ||T1||/||T2|| : 6.4207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.973507 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.033939 | | 2 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | -0.069502 | | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.038657 | | 1 1 2 1 | 8 5 1 2 | 23 16 | (+) 443 | -0.043858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197618 Printed all double excitations greater than 0.030778 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3197 % Double Excitation Contribution (+/-): 0.1097 % / 0.5706 % ||T1||/||T2|| : 12.0824 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.982125 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 5 1 2 | 22 16 | (+) 442 | 0.019152 | | 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | -0.023262 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.035708 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.029501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.199318 Printed all double excitations greater than 0.016497 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= 0.620485 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250781 6.824086 2 0.530411 14.433210 3 0.620485 16.884254 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -119.026145032807293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4257 % Double Excitation Contribution (+/-): 0.0548 % / 0.5194 % ||T1||/||T2|| : 13.1582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.984086 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.017730 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.047472 | | 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.020711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199425 Printed all double excitations greater than 0.015156 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6318 % Double Excitation Contribution (+/-): 0.5851 % / 1.7831 % ||T1||/||T2|| : 6.4207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.973507 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.033939 | | 2 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | -0.069502 | | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.038657 | | 1 1 2 1 | 8 5 1 2 | 23 16 | (+) 443 | -0.043858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197618 Printed all double excitations greater than 0.030778 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3197 % Double Excitation Contribution (+/-): 0.1097 % / 0.5706 % ||T1||/||T2|| : 12.0824 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.982125 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 5 1 2 | 22 16 | (+) 442 | 0.019152 | | 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | -0.023262 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.035708 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.029501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.199318 Printed all double excitations greater than 0.016497 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= 0.530411 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250759 6.823506 2 0.530437 14.433920 Converged root to diff. -0.000026 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -119.116193160000947 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4272 % Double Excitation Contribution (+/-): 0.0546 % / 0.5182 % ||T1||/||T2|| : 13.1755 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.984100 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.017704 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.047432 | | 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.020706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199426 Printed all double excitations greater than 0.015136 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6564 % Double Excitation Contribution (+/-): 0.5785 % / 1.7651 % ||T1||/||T2|| : 6.4552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.973630 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.033633 | | 2 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | -0.068952 | | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.038382 | | 1 1 2 1 | 8 5 1 2 | 23 16 | (+) 443 | -0.043440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.197643 Printed all double excitations greater than 0.030618 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.250759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250703 6.821968 Converged root to diff. 0.000057 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -119.395927271771015 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4319 % Double Excitation Contribution (+/-): 0.0540 % / 0.5142 % ||T1||/||T2|| : 13.2292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.984138 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.017605 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.047303 | | 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.020687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199431 Printed all double excitations greater than 0.015075 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.734247 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3000348053 8.1643623639 2 0.5356612839 14.5760850036 3 0.7230331554 19.6747329868 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -119.346595173660162 @@ 3 2 -119.110968695041691 @@ 3 3 -118.923596823629168 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8189 % Double Excitation Contribution : 5.1811 % ||T1||/||T2|| : 4.2779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.972544 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.089959 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.165566 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.067660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.194750 Printed all double excitations greater than 0.045524 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3650 % Double Excitation Contribution : 6.6350 % ||T1||/||T2|| : 3.7512 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.956583 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.071205 | | 3 1 1 1 | 1 9 2 1 | 6 9 | 230 | 0.057140 | | 3 1 1 1 | 2 9 2 1 | 7 9 | 231 | 0.052475 | | 3 1 1 1 | 5 9 3 1 | 15 9 | 239 | 0.137134 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.051904 | | 3 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.051849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.193251 Printed all double excitations greater than 0.051517 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.9871 % Double Excitation Contribution : 44.0129 % ||T1||/||T2|| : 1.1279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.739349 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.574842 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | 0.172725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.149649 Printed all double excitations greater than 0.132684 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= 0.723033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.300033 8.164316 2 0.535664 14.576166 3 0.723127 19.677287 Converged root to diff. -0.000094 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -118.923502956095120 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8192 % Double Excitation Contribution : 5.1808 % ||T1||/||T2|| : 4.2781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.972546 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.089939 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.165566 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.067658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.194750 Printed all double excitations greater than 0.045523 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3721 % Double Excitation Contribution : 6.6279 % ||T1||/||T2|| : 3.7534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.956622 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.071122 | | 3 1 1 1 | 1 9 2 1 | 6 9 | 230 | 0.057105 | | 3 1 1 1 | 2 9 2 1 | 7 9 | 231 | 0.052463 | | 3 1 1 1 | 5 9 3 1 | 15 9 | 239 | 0.137040 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.051863 | | 3 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.051832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.193259 Printed all double excitations greater than 0.051489 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.2778 % Double Excitation Contribution : 43.7222 % ||T1||/||T2|| : 1.1345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.741318 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.572685 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | 0.172083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.150037 Printed all double excitations greater than 0.132246 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= 0.535664 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.300013 8.163769 2 0.535722 14.577732 Converged root to diff. -0.000058 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -119.110908174719370 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8494 % Double Excitation Contribution : 5.1506 % ||T1||/||T2|| : 4.2913 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.972699 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.089404 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.165193 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.067605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.194781 Printed all double excitations greater than 0.045390 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5009 % Double Excitation Contribution : 6.4991 % ||T1||/||T2|| : 3.7930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.957282 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.069845 | | 3 1 1 1 | 1 9 2 1 | 6 9 | 230 | 0.056687 | | 3 1 1 1 | 2 9 2 1 | 7 9 | 231 | 0.052284 | | 3 1 1 1 | 5 9 3 1 | 15 9 | 239 | 0.134733 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.051347 | | 3 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.051666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.193392 Printed all double excitations greater than 0.050987 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.300013 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299995 8.163286 Converged root to diff. 0.000018 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -119.346634721794501 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8808 % Double Excitation Contribution : 5.1192 % ||T1||/||T2|| : 4.3052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.972859 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.088839 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.164797 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.067558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.194814 Printed all double excitations greater than 0.045251 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.621565 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2507810790 6.8241002945 2 0.5304144489 14.4333113603 3 0.6204846239 16.8842454970 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -119.395848899935842 @@ 3 2 -119.116215530050283 @@ 3 3 -119.026145355092112 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4257 % Double Excitation Contribution (+/-): 0.0548 % / 0.5194 % ||T1||/||T2|| : 13.1582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.984086 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.017730 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.047472 | | 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.020711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199425 Printed all double excitations greater than 0.015156 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6318 % Double Excitation Contribution (+/-): 0.5851 % / 1.7831 % ||T1||/||T2|| : 6.4207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.973507 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.033939 | | 3 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | -0.069502 | | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.038657 | | 1 1 3 1 | 6 5 1 2 | 23 16 | (+) 443 | -0.043858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197618 Printed all double excitations greater than 0.030778 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3197 % Double Excitation Contribution (+/-): 0.1097 % / 0.5706 % ||T1||/||T2|| : 12.0824 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.982125 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 5 1 2 | 22 16 | (+) 442 | 0.019152 | | 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | -0.023262 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.035708 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.029501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.199318 Printed all double excitations greater than 0.016497 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= 0.620485 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250781 6.824086 2 0.530411 14.433210 3 0.620485 16.884254 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -119.026145032807293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4257 % Double Excitation Contribution (+/-): 0.0548 % / 0.5194 % ||T1||/||T2|| : 13.1582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.984086 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.017730 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.047472 | | 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.020711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199425 Printed all double excitations greater than 0.015156 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6318 % Double Excitation Contribution (+/-): 0.5851 % / 1.7831 % ||T1||/||T2|| : 6.4207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.973507 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.033939 | | 3 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | -0.069502 | | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.038657 | | 1 1 3 1 | 6 5 1 2 | 23 16 | (+) 443 | -0.043858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197618 Printed all double excitations greater than 0.030778 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3197 % Double Excitation Contribution (+/-): 0.1097 % / 0.5706 % ||T1||/||T2|| : 12.0824 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.982125 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 5 1 2 | 22 16 | (+) 442 | 0.019152 | | 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | -0.023262 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.035708 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.029501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.199318 Printed all double excitations greater than 0.016497 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= 0.530411 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250759 6.823506 2 0.530437 14.433920 Converged root to diff. -0.000026 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -119.116193160000932 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4272 % Double Excitation Contribution (+/-): 0.0546 % / 0.5182 % ||T1||/||T2|| : 13.1755 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.984100 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.017704 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.047432 | | 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.020706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199426 Printed all double excitations greater than 0.015136 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6564 % Double Excitation Contribution (+/-): 0.5785 % / 1.7651 % ||T1||/||T2|| : 6.4552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.973630 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.033633 | | 3 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | -0.068952 | | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.038382 | | 1 1 3 1 | 6 5 1 2 | 23 16 | (+) 443 | -0.043440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.197643 Printed all double excitations greater than 0.030618 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.250759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250703 6.821968 Converged root to diff. 0.000057 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -119.395927271771001 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4319 % Double Excitation Contribution (+/-): 0.0540 % / 0.5142 % ||T1||/||T2|| : 13.2292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.984138 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.017605 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.047303 | | 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.020687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199431 Printed all double excitations greater than 0.015075 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.025434 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6689184352 18.2021965459 2 0.8665954793 23.5812625416 3 0.9115362495 24.8041631056 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -118.977711543759241 @@ 4 2 -118.780034499689791 @@ 4 3 -118.735093729512585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.4865 % Double Excitation Contribution : 93.5135 % ||T1||/||T2|| : 0.2634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 5 | | -0.248376 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.898790 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.203615 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.203615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.050937 Printed all double excitations greater than 0.193405 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.8156 % Double Excitation Contribution : 27.1844 % ||T1||/||T2|| : 1.6366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 5 | | 0.848863 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | 0.230156 | | 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | 0.230156 | | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.236955 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.159334 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.159333 | | 3 2 1 1 | 2 2 3 3 | 12 12 | 320 | -0.141344 | | 4 1 1 1 | 1 2 2 2 | 3 13 | 979 | -0.115938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.170664 Printed all double excitations greater than 0.104277 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.5380 % Double Excitation Contribution : 87.4620 % ||T1||/||T2|| : 0.3786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | 0.184251 | | 4 1 | 1 3 | 5 | | 0.301793 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | -0.587130 | | 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | -0.587129 | | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.239876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9338 Printed all single excitations greater than 0.070818 Printed all double excitations greater than 0.187042 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= 0.911536 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.670863 18.255106 2 0.867573 23.607858 3 0.916258 24.932641 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= 0.916258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.670787 18.253040 2 0.867537 23.606879 3 0.916070 24.927535 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= 0.916070 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.670790 18.253123 2 0.867538 23.606918 3 0.916078 24.927739 Converged root to diff. -0.000008 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -118.730552400262027 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.6339 % Double Excitation Contribution : 93.3661 % ||T1||/||T2|| : 0.2666 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 5 | | -0.251272 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.898237 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.205159 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.205159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.051513 Printed all double excitations greater than 0.193252 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.3711 % Double Excitation Contribution : 25.6289 % ||T1||/||T2|| : 1.7035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 5 | | 0.858398 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | 0.209102 | | 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | 0.209102 | | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.248909 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.155816 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.155816 | | 3 2 1 1 | 2 2 3 3 | 12 12 | 320 | -0.142612 | | 4 1 1 1 | 1 2 2 2 | 3 13 | 979 | -0.117180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.172477 Printed all double excitations greater than 0.101250 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.2159 % Double Excitation Contribution : 88.7841 % ||T1||/||T2|| : 0.3554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | 0.193195 | | 4 1 | 1 3 | 5 | | 0.272947 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | -0.593476 | | 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | -0.593475 | | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.227033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9316 Printed all single excitations greater than 0.066980 Printed all double excitations greater than 0.188451 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= 0.867538 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.671555 18.273930 2 0.867895 23.616611 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= 0.867895 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.671549 18.273782 2 0.867892 23.616543 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -118.778737953550348 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.6953 % Double Excitation Contribution : 93.3047 % ||T1||/||T2|| : 0.2679 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 5 | | -0.252470 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.898015 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.205721 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.205721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.051750 Printed all double excitations greater than 0.193189 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.9014 % Double Excitation Contribution : 25.0986 % ||T1||/||T2|| : 1.7275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 5 | | 0.861633 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | 0.201279 | | 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | 0.201279 | | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.253308 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.154447 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.154447 | | 3 2 1 1 | 2 2 3 3 | 12 12 | 320 | -0.143007 | | 4 1 1 1 | 1 2 2 2 | 3 13 | 979 | -0.117585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.173091 Printed all double excitations greater than 0.100197 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.671549 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.674311 18.348945 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.674311 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.674276 18.347978 Converged root to diff. 0.000036 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -118.972354166613954 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.3480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.9183 % Double Excitation Contribution : 93.0817 % ||T1||/||T2|| : 0.2726 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 5 | | -0.256762 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.897070 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.207854 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.207854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.052605 Printed all double excitations greater than 0.192958 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.987332 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6524012418 17.7527408504 2 0.8173855796 22.2421930540 3 0.8399548049 22.8563329165 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -118.994228737154273 @@ 4 2 -118.829244399386866 @@ 4 3 -118.806675174030048 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2153 % Double Excitation Contribution (+/-): 0.3823 % / 98.4024 % ||T1||/||T2|| : 0.1109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.077092 | | 3 2 | 1 1 | 7 | | 0.077092 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.930721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9371 Printed all single excitations greater than 0.022048 Printed all double excitations greater than 0.198781 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3871 % Double Excitation Contribution (+/-): 0.0495 % / 0.5634 % ||T1||/||T2|| : 12.7343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 5 | | 0.995035 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.021411 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.021411 | | 4 1 1 1 | 1 2 2 2 | 3 13 | (-) 979 | 0.027067 | | 4 1 1 1 | 2 2 2 2 | 4 13 | (-) 980 | -0.030686 | | 4 1 1 1 | 2 2 3 2 | 6 13 | (-) 982 | -0.022309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.199386 Printed all double excitations greater than 0.015657 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3120 % Double Excitation Contribution (+/-): 52.0777 % / 47.6103 % ||T1||/||T2|| : 0.0559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.038950 | | 3 2 | 1 1 | 7 | | 0.038950 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | -0.427767 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | 0.679668 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | -0.427767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9116 Printed all single excitations greater than 0.011172 Printed all double excitations greater than 0.199688 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= 0.839955 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.655058 17.825041 2 0.817441 22.243692 3 0.847049 23.049371 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= 0.847049 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.654939 17.821809 2 0.817440 22.243670 3 0.846729 23.040656 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= 0.846729 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.654945 17.821953 2 0.817440 22.243671 3 0.846743 23.041049 Converged root to diff. -0.000014 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -118.799886980536442 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2381 % Double Excitation Contribution (+/-): 0.3745 % / 98.3874 % ||T1||/||T2|| : 0.1120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.077809 | | 3 2 | 1 1 | 7 | | 0.077809 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.931280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9378 Printed all single excitations greater than 0.022254 Printed all double excitations greater than 0.198758 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4037 % Double Excitation Contribution (+/-): 0.0485 % / 0.5478 % ||T1||/||T2|| : 12.9118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 5 | | 0.995124 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.021259 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.021259 | | 4 1 1 1 | 1 2 2 2 | 3 13 | (-) 979 | 0.027008 | | 4 1 1 1 | 2 2 2 2 | 4 13 | (-) 980 | -0.030659 | | 4 1 1 1 | 2 2 3 2 | 6 13 | (-) 982 | -0.022314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.199403 Printed all double excitations greater than 0.015444 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3130 % Double Excitation Contribution (+/-): 51.0062 % / 48.6808 % ||T1||/||T2|| : 0.0560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.038996 | | 3 2 | 1 1 | 7 | | 0.038996 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | -0.432901 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | 0.670638 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | -0.432901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9097 Printed all single excitations greater than 0.011189 Printed all double excitations greater than 0.199687 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= 0.817440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.655432 17.835224 2 0.817443 22.243760 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -118.829186801903759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2427 % Double Excitation Contribution (+/-): 0.3740 % / 98.3833 % ||T1||/||T2|| : 0.1122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.077950 | | 3 2 | 1 1 | 7 | | 0.077950 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.931357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.022295 Printed all double excitations greater than 0.198753 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4037 % Double Excitation Contribution (+/-): 0.0485 % / 0.5478 % ||T1||/||T2|| : 12.9118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 5 | | 0.995124 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.021259 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.021259 | | 4 1 1 1 | 1 2 2 2 | 3 13 | (-) 979 | 0.027008 | | 4 1 1 1 | 2 2 2 2 | 4 13 | (-) 980 | -0.030659 | | 4 1 1 1 | 2 2 3 2 | 6 13 | (-) 982 | -0.022314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.199403 Printed all double excitations greater than 0.015444 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.655432 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.657903 17.902463 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.657903 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.657869 17.901522 Converged root to diff. 0.000035 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -118.988761141108725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.9015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2648 % Double Excitation Contribution (+/-): 0.3647 % / 98.3705 % ||T1||/||T2|| : 0.1132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.078638 | | 3 2 | 1 1 | 7 | | 0.078638 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.931826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9384 Printed all single excitations greater than 0.022493 Printed all double excitations greater than 0.198731 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -119.4236031892 Total MP2 energy: -119.6298948064 Total CC2 energy: -119.6310645886 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3154130 | 8.58282 | 69225.140 | 98.11 | | ^1A1 | 2 | 0.5052940 | 13.74975 | 110899.209 | 97.92 | | ^1A1 | 3 | 0.5501465 | 14.97025 | 120743.197 | 96.71 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2957583 | 8.04799 | 64911.448 | 99.60 | | ^3A1 | 2 | 0.4110008 | 11.18390 | 90204.256 | 99.84 | | ^3A1 | 3 | 0.5096147 | 13.86732 | 111847.491 | 98.76 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3036293 | 8.26217 | 66638.931 | 97.69 | | ^1B1 | 2 | 0.5301320 | 14.42563 | 116350.533 | 95.81 | | ^1B1 | 3 | 0.7439159 | 20.24298 | 163270.671 | 98.26 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2478211 | 6.74355 | 54390.435 | 99.72 | | ^3B1 | 2 | 0.5254677 | 14.29870 | 115326.826 | 98.55 | | ^3B1 | 3 | 0.6200686 | 16.87292 | 136089.317 | 99.78 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3036293 | 8.26217 | 66638.931 | 97.69 | | ^1B2 | 2 | 0.5301320 | 14.42563 | 116350.533 | 95.81 | | ^1B2 | 3 | 0.7439159 | 20.24298 | 163270.671 | 98.26 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2478211 | 6.74355 | 54390.435 | 99.72 | | ^3B2 | 2 | 0.5254677 | 14.29870 | 115326.826 | 98.55 | | ^3B2 | 3 | 0.6200686 | 16.87292 | 136089.317 | 99.78 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8641837 | 23.51563 | 189666.394 | 93.59 | | ^1A2 | 2 | 1.0718054 | 29.16531 | 235234.088 | 15.04 | | ^1A2 | 3 | 1.0904943 | 29.67386 | 239335.828 | 95.61 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8168147 | 22.22666 | 179270.099 | 99.82 | | ^3A2 | 2 | 1.0629562 | 28.92451 | 233291.920 | 24.52 | | ^3A2 | 3 | 1.0889377 | 29.63150 | 238994.194 | 98.72 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -119.3156516381 2 ^1A1 -119.1257706087 3 ^1A1 -119.0809180971 1 ^3A1 -119.3353062651 2 ^3A1 -119.2200637523 3 ^3A1 -119.1214499185 1 ^1B1 -119.3274352739 2 ^1B1 -119.1009325469 3 ^1B1 -118.8871486693 1 ^3B1 -119.3832435314 2 ^3B1 -119.1055969003 3 ^3B1 -119.0109960292 1 ^1B2 -119.3274352739 2 ^1B2 -119.1009325469 3 ^1B2 -118.8871486693 1 ^3B2 -119.3832435314 2 ^3B2 -119.1055969003 3 ^3B2 -119.0109960292 1 ^1A2 -118.7668809046 2 ^1A2 -118.5592592099 3 ^1A2 -118.5405703067 1 ^3A2 -118.8142499111 2 ^3A2 -118.5681083817 3 ^3A2 -118.5421269082 Total SCF energy: -119.4236031892 Total RSTAR energy: -119.6310645886 Total CCSD energy: -119.6434621471 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3146269 | 8.56143 | 69052.614 | 96.75 | | ^1A1 | 2 | 0.5027952 | 13.68175 | 110350.788 | 96.53 | | ^1A1 | 3 | 0.5521130 | 15.02376 | 121174.790 | 95.74 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2964985 | 8.06814 | 65073.903 | 99.33 | | ^3A1 | 2 | 0.4143347 | 11.27462 | 90935.962 | 99.68 | | ^3A1 | 3 | 0.5110212 | 13.90559 | 112156.192 | 98.60 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2994739 | 8.14910 | 65726.917 | 95.30 | | ^1B1 | 2 | 0.5347310 | 14.55077 | 117359.888 | 95.14 | | ^1B1 | 3 | 0.7342475 | 19.97989 | 161148.692 | 88.27 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2495278 | 6.79000 | 54765.022 | 99.48 | | ^3B1 | 2 | 0.5292821 | 14.40250 | 116164.002 | 98.31 | | ^3B1 | 3 | 0.6215649 | 16.91364 | 136417.719 | 99.47 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2994739 | 8.14910 | 65726.917 | 95.30 | | ^1B2 | 2 | 0.5347310 | 14.55077 | 117359.888 | 95.14 | | ^1B2 | 3 | 0.7342475 | 19.97989 | 161148.692 | 88.27 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2495278 | 6.79000 | 54765.022 | 99.48 | | ^3B2 | 2 | 0.5292821 | 14.40250 | 116164.002 | 98.31 | | ^3B2 | 3 | 0.6215649 | 16.91364 | 136417.719 | 99.47 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.7117426 | 19.36750 | 156209.437 | 10.92 | | ^1A2 | 2 | 0.8784831 | 23.90474 | 192804.750 | 79.98 | | ^1A2 | 3 | 1.0254343 | 27.90349 | 225056.812 | 28.91 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6997753 | 19.04186 | 153582.932 | 1.70 | | ^3A2 | 2 | 0.8178031 | 22.25355 | 179487.037 | 99.51 | | ^3A2 | 3 | 0.9873316 | 26.86666 | 216694.242 | 17.86 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -119.3288352857 2 ^1A1 -119.1406669585 3 ^1A1 -119.0913491738 1 ^3A1 -119.3469636283 2 ^3A1 -119.2291274127 3 ^3A1 -119.1324409330 1 ^1B1 -119.3439882735 2 ^1B1 -119.1087311455 3 ^1B1 -118.9092146740 1 ^3B1 -119.3939343443 2 ^3B1 -119.1141800032 3 ^3B1 -119.0218972782 1 ^1B2 -119.3439882735 2 ^1B2 -119.1087311455 3 ^1B2 -118.9092146740 1 ^3B2 -119.3939343443 2 ^3B2 -119.1141800032 3 ^3B2 -119.0218972782 1 ^1A2 -118.9317195741 2 ^1A2 -118.7649790615 3 ^1A2 -118.6180278498 1 ^3A2 -118.9436868132 2 ^3A2 -118.8256590244 3 ^3A2 -118.6561305224 Total SCF energy: -119.4236031892 Total RSTAR energy: -119.6434621471 Total CC3 energy: -119.6466299790 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3152080 | 8.57725 | 69180.163 | 96.31 | | ^1A1 | 2 | 0.5019078 | 13.65761 | 110156.033 | 95.90 | | ^1A1 | 3 | 0.5528997 | 15.04517 | 121347.466 | 94.44 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2974680 | 8.09452 | 65286.685 | 99.25 | | ^3A1 | 2 | 0.4154595 | 11.30523 | 91182.827 | 99.65 | | ^3A1 | 3 | 0.5137569 | 13.98004 | 112756.615 | 98.14 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2999953 | 8.16329 | 65841.348 | 94.88 | | ^1B1 | 2 | 0.5357218 | 14.57773 | 117577.344 | 93.50 | | ^1B1 | 3 | 0.7231270 | 19.67729 | 158708.035 | 56.28 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2507027 | 6.82197 | 55022.884 | 99.43 | | ^3B1 | 2 | 0.5304368 | 14.43392 | 116417.424 | 97.66 | | ^3B1 | 3 | 0.6204849 | 16.88425 | 136180.704 | 99.32 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2999953 | 8.16329 | 65841.348 | 94.88 | | ^1B2 | 2 | 0.5357218 | 14.57773 | 117577.344 | 93.50 | | ^1B2 | 3 | 0.7231270 | 19.67729 | 158708.035 | 56.28 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2507027 | 6.82197 | 55022.884 | 99.43 | | ^3B2 | 2 | 0.5304368 | 14.43392 | 116417.424 | 97.66 | | ^3B2 | 3 | 0.6204849 | 16.88425 | 136180.704 | 99.32 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6742758 | 18.34798 | 147986.434 | 6.92 | | ^1A2 | 2 | 0.8678920 | 23.61654 | 190480.281 | 74.90 | | ^1A2 | 3 | 0.9160776 | 24.92774 | 201055.787 | 11.22 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6578688 | 17.90152 | 144385.519 | 1.26 | | ^3A2 | 2 | 0.8174432 | 22.24376 | 179408.038 | 99.40 | | ^3A2 | 3 | 0.8467430 | 23.04105 | 185838.606 | 0.31 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -119.3314219587 2 ^1A1 -119.1447221569 3 ^1A1 -119.0937302385 1 ^3A1 -119.3491619539 2 ^3A1 -119.2311704475 3 ^3A1 -119.1328730339 1 ^1B1 -119.3466347218 2 ^1B1 -119.1109081747 3 ^1B1 -118.9235029561 1 ^3B1 -119.3959272718 2 ^3B1 -119.1161931600 3 ^3B1 -119.0261450328 1 ^1B2 -119.3466347218 2 ^1B2 -119.1109081747 3 ^1B2 -118.9235029561 1 ^3B2 -119.3959272718 2 ^3B2 -119.1161931600 3 ^3B2 -119.0261450328 1 ^1A2 -118.9723541666 2 ^1A2 -118.7787379536 3 ^1A2 -118.7305524003 1 ^3A2 -118.9887611411 2 ^3A2 -118.8291868019 3 ^3A2 -118.7998869805 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 749.704 113.269 Date and time (Linux) : Wed Oct 9 15:37:11 2019 Host name : nazare064.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 12 minutes 30 seconds Total wall time used in DALTON: 1 minute 53 seconds Date and time (Linux) : Wed Oct 9 15:37:11 2019 Host name : nazare064.cluster