************************************************************************ *************** 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 15:27:25 2019 Host name : nazare063.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 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: 0.04 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.415269 -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 15:27:25 2019 Host name : nazare063.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -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 : 0.034 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 15:27:25 2019 Host name : nazare063.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 15:27:25 2019 Host name : nazare063.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 * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster MP2 energy : -119.6486356343913542 Iter. 1: Coupled cluster CC2 energy : -119.6485375276644731 Iter. 2: Coupled cluster CC2 energy : -119.6497886557411334 Iter. 3: Coupled cluster CC2 energy : -119.6499351218065215 Iter. 4: Coupled cluster CC2 energy : -119.6499047271405800 Iter. 5: Coupled cluster CC2 energy : -119.6499046704137328 Iter. 6: Coupled cluster CC2 energy : -119.6499063040416928 Iter. 7: Coupled cluster CC2 energy : -119.6499064684751659 Iter. 8: Coupled cluster CC2 energy : -119.6499064400858998 Iter. 9: Coupled cluster CC2 energy : -119.6499064440899787 CC2 energy converged to within 0.10D-07 is -119.649906444090 Final 2-norm of the CC vector function: 9.77217989D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -119.4236031892 Total MP2 energy: -119.6486356344 Total CC2 energy: -119.6499064441 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3902 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3150425167 8.5727429648 2 0.5041987511 13.7199459356 3 0.5482727356 14.9192600612 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -119.334863927375139 @@ 1 2 -119.145707692945450 @@ 1 3 -119.101633708454273 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1074 % Double Excitation Contribution : 1.8926 % ||T1||/||T2|| : 7.1998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.986715 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 45 34 | 1024 | 0.035552 | | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.051616 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.077496 | | 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | 0.031538 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.028918 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.028918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.198098 Printed all double excitations greater than 0.027515 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8378 % Double Excitation Contribution : 2.1622 % ||T1||/||T2|| : 6.7268 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | -0.598503 | | 1 1 | 2 5 | 46 | | 0.778600 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | -0.040502 | | 1 1 1 1 | 4 1 4 4 | 37 34 | 700 | -0.035149 | | 1 1 1 1 | 2 1 5 4 | 46 34 | 1069 | -0.036021 | | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.048886 | | 2 1 2 1 | 3 1 1 4 | 58 34 | 1687 | 0.032206 | | 3 1 3 1 | 3 1 1 4 | 63 34 | 1987 | 0.032206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.197826 Printed all double excitations greater than 0.029409 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7642 % Double Excitation Contribution : 3.2358 % ||T1||/||T2|| : 5.4685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.790087 | | 1 1 | 2 5 | 46 | | 0.577142 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | 0.055225 | | 1 1 1 1 | 4 1 4 4 | 37 34 | 700 | 0.046962 | | 1 1 1 1 | 5 1 4 4 | 38 34 | 737 | 0.038717 | | 1 1 1 1 | 2 1 5 4 | 46 34 | 1069 | 0.071393 | | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.038603 | | 2 1 2 1 | 3 1 1 4 | 58 34 | 1687 | -0.043088 | | 3 1 3 1 | 3 1 1 4 | 63 34 | 1987 | -0.043088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.196738 Printed all double excitations greater than 0.035977 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2954403757 8.0393415740 2 0.4110877568 11.1862668934 3 0.5069416245 13.7945833158 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -119.354466068400441 @@ 1 2 -119.238818687322151 @@ 1 3 -119.142964819609290 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5981 % Double Excitation Contribution (+/-): 0.0818 % / 0.3201 % ||T1||/||T2|| : 15.7415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.989041 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.031734 | | 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | 0.020802 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.014148 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.014148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199598 Printed all double excitations greater than 0.012680 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.8396 % Double Excitation Contribution (+/-): 0.0295 % / 0.1309 % ||T1||/||T2|| : 24.9474 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.991456 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.014529 | | 1 1 1 1 | 6 2 5 5 | 50 46 | (-) 1271 | -0.012744 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.009883 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.009883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199840 Printed all double excitations greater than 0.008010 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7512 % Double Excitation Contribution (+/-): 0.4172 % / 0.8316 % ||T1||/||T2|| : 8.8927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.979543 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 37 34 | (-) 700 | 0.026382 | | 1 1 1 1 | 5 1 4 4 | 38 34 | (-) 737 | 0.026881 | | 1 1 1 1 | 2 1 5 4 | 46 34 | (+) 1069 | 0.030362 | | 1 1 1 1 | 2 1 5 4 | 46 34 | (-) 1069 | 0.037589 | | 2 1 2 1 | 3 1 1 4 | 58 34 | (+) 1687 | -0.022726 | | 2 1 2 1 | 3 1 1 4 | 58 34 | (-) 1687 | -0.026085 | | 3 1 3 1 | 3 1 1 4 | 63 34 | (+) 1987 | -0.022726 | | 3 1 3 1 | 3 1 1 4 | 63 34 | (-) 1987 | -0.026085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198747 Printed all double excitations greater than 0.022350 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3033310288 8.2540571661 2 0.5272036156 14.3459401415 3 0.7430301484 20.2188788474 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -119.346575415339160 @@ 2 2 -119.122702828469869 @@ 2 3 -118.906876295699576 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6841 % Double Excitation Contribution : 2.3159 % ||T1||/||T2|| : 6.4946 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.986913 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.061549 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.101046 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.044197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.197671 Printed all double excitations greater than 0.030436 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7975 % Double Excitation Contribution : 4.2025 % ||T1||/||T2|| : 4.7744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.969726 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.064058 | | 2 1 1 1 | 4 5 5 3 | 24 27 | 1012 | 0.056079 | | 2 1 1 1 | 5 5 5 3 | 25 27 | 1013 | 0.045940 | | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.049279 | | 2 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.052324 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.042679 | | 2 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.050837 | | 1 1 2 1 | 8 5 1 3 | 33 27 | 1021 | 0.082027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.195752 Printed all double excitations greater than 0.041000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2564 % Double Excitation Contribution : 1.7436 % ||T1||/||T2|| : 7.5068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.987080 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.055534 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.051381 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.042174 | | 2 1 1 1 | 1 5 2 4 | 6 38 | 1412 | 0.038166 | | 4 3 1 1 | 2 2 3 4 | 6 17 | 2796 | -0.038166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198249 Printed all double excitations greater than 0.026409 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2475471819 6.7361014757 2 0.5225522183 14.2193691829 3 0.6197217030 16.8634853643 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -119.402359262231244 @@ 2 2 -119.127354225755283 @@ 2 3 -119.030184741065042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7229 % Double Excitation Contribution (+/-): 0.0473 % / 0.2298 % ||T1||/||T2|| : 18.9715 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.985211 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.027761 | | 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.012740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.199723 Printed all double excitations greater than 0.010527 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5453 % Double Excitation Contribution (+/-): 0.4460 % / 1.0087 % ||T1||/||T2|| : 8.2305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.979138 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.030165 | | 2 1 1 1 | 4 5 5 3 | 24 27 | (-) 1012 | -0.028817 | | 2 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.026018 | | 2 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.025554 | | 2 1 1 1 | 5 3 1 4 | 5 36 | (+) 1335 | -0.027981 | | 1 1 2 1 | 8 5 1 3 | 33 27 | (-) 1021 | -0.040964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198540 Printed all double excitations greater than 0.024122 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7791 % Double Excitation Contribution (+/-): 0.0517 % / 0.1692 % ||T1||/||T2|| : 21.2530 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.983815 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.013237 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.012703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199779 Printed all double excitations greater than 0.009400 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3033310288 8.2540571661 2 0.5272036156 14.3459401415 3 0.7430301484 20.2188788474 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -119.346575415339146 @@ 3 2 -119.122702828469869 @@ 3 3 -118.906876295699576 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6841 % Double Excitation Contribution : 2.3159 % ||T1||/||T2|| : 6.4946 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.986913 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.061549 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.101046 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.044197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.197671 Printed all double excitations greater than 0.030436 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7975 % Double Excitation Contribution : 4.2025 % ||T1||/||T2|| : 4.7744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.969726 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.064058 | | 3 1 1 1 | 4 5 5 3 | 24 27 | 1012 | 0.056079 | | 3 1 1 1 | 5 5 5 3 | 25 27 | 1013 | 0.045940 | | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.042679 | | 3 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.050837 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.049279 | | 3 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.052324 | | 1 1 3 1 | 6 5 1 3 | 33 27 | 1021 | 0.082027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.195752 Printed all double excitations greater than 0.041000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2564 % Double Excitation Contribution : 1.7436 % ||T1||/||T2|| : 7.5068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.987080 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.055534 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.051381 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.042174 | | 3 1 1 1 | 1 5 2 4 | 6 38 | 1412 | -0.038166 | | 4 2 1 1 | 2 2 3 4 | 6 17 | 2796 | -0.038166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198249 Printed all double excitations greater than 0.026409 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2475471819 6.7361014757 2 0.5225522183 14.2193691829 3 0.6197217030 16.8634853643 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -119.402359262231244 @@ 3 2 -119.127354225755269 @@ 3 3 -119.030184741065028 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7229 % Double Excitation Contribution (+/-): 0.0473 % / 0.2298 % ||T1||/||T2|| : 18.9715 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.985211 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.027761 | | 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.012740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.199723 Printed all double excitations greater than 0.010527 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5453 % Double Excitation Contribution (+/-): 0.4460 % / 1.0087 % ||T1||/||T2|| : 8.2305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.979138 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.030165 | | 3 1 1 1 | 4 5 5 3 | 24 27 | (-) 1012 | -0.028817 | | 3 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.025554 | | 3 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.026018 | | 3 1 1 1 | 5 3 1 4 | 5 36 | (+) 1335 | -0.027981 | | 1 1 3 1 | 6 5 1 3 | 33 27 | (-) 1021 | -0.040964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198540 Printed all double excitations greater than 0.024122 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7791 % Double Excitation Contribution (+/-): 0.0517 % / 0.1692 % ||T1||/||T2|| : 21.2530 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.983815 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.013237 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.012703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199779 Printed all double excitations greater than 0.009400 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.801 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no.796 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8638812189 23.5074037590 2 1.0717197848 29.1629788298 3 1.0874341488 29.5905884259 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -118.786025225200220 @@ 4 2 -118.578186659283901 @@ 4 3 -118.562472295293119 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5994 % Double Excitation Contribution : 6.4006 % ||T1||/||T2|| : 3.8241 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 9 | | 0.967108 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.216679 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.051395 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.051392 | | 3 2 1 1 | 2 2 5 5 | 22 22 | 820 | -0.052574 | | 4 1 1 1 | 2 7 4 3 | 8 29 | 2012 | 0.054043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.193494 Printed all double excitations greater than 0.050599 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.1630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.3105 % Double Excitation Contribution : 84.6895 % ||T1||/||T2|| : 0.4252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.232014 | | 3 2 | 1 1 | 11 | | -0.232014 | | 4 1 | 1 5 | 9 | | 0.206864 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.917650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.078257 Printed all double excitations greater than 0.184054 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.5906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5078 % Double Excitation Contribution : 4.4922 % ||T1||/||T2|| : 4.6109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.973189 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | -0.058466 | | 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | -0.058478 | | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.071593 | | 4 1 1 1 | 2 11 2 2 | 4 22 | 1868 | 0.047453 | | 4 1 1 1 | 1 11 4 2 | 7 22 | 1871 | 0.051966 | | 4 1 1 1 | 2 1 4 3 | 8 23 | 1892 | -0.048029 | | 3 1 2 1 | 3 1 1 3 | 13 23 | 1897 | -0.048030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.195456 Printed all double excitations greater than 0.042390 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no.796 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8164652765 22.2171503337 2 1.0629044207 28.9231005714 3 1.0858979869 29.5487873348 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -118.833441167563223 @@ 4 2 -118.587002023344368 @@ 4 3 -118.564008457174211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.8225 % Double Excitation Contribution (+/-): 0.0309 % / 0.1466 % ||T1||/||T2|| : 23.7121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 9 | | 0.996752 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 3 3 | 5 29 | (-) 2009 | 0.012309 | | 4 1 1 1 | 2 7 3 3 | 6 29 | (-) 2010 | -0.014116 | | 4 1 1 1 | 2 7 4 3 | 8 29 | (-) 2012 | -0.012626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199822 Printed all double excitations greater than 0.008427 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.9231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.8703 % Double Excitation Contribution (+/-): 0.1217 % / 75.0080 % ||T1||/||T2|| : 0.5754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.350120 | | 3 2 | 1 1 | 11 | | 0.350120 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.864649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.099740 Printed all double excitations greater than 0.173355 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.5488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7175 % Double Excitation Contribution (+/-): 0.3030 % / 0.9795 % ||T1||/||T2|| : 8.7736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | -0.984752 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | -0.028900 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | 0.028900 | | 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1868 | 0.024277 | | 4 1 1 1 | 1 11 4 2 | 7 22 | (-) 1871 | 0.024776 | | 4 1 1 1 | 2 1 4 3 | 8 23 | (-) 1892 | -0.024306 | | 3 1 2 1 | 3 1 1 3 | 13 23 | (-) 1897 | -0.024306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198713 Printed all double excitations greater than 0.022649 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -119.6499064440899787 Iter. 1: Coupled cluster CCSD energy : -119.6586418836111392 Iter. 2: Coupled cluster CCSD energy : -119.6621791683508036 Iter. 3: Coupled cluster CCSD energy : -119.6620716516601135 Iter. 4: Coupled cluster CCSD energy : -119.6620539560735779 Iter. 5: Coupled cluster CCSD energy : -119.6620551577029659 Iter. 6: Coupled cluster CCSD energy : -119.6620537396814399 Iter. 7: Coupled cluster CCSD energy : -119.6620537463709297 CCSD energy converged to within 0.10D-07 is -119.662053746371 Final 2-norm of the CC vector function: 6.74719612D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -119.4236031892 Total RSTAR energy: -119.6499064441 Total CCSD energy: -119.6620537464 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3902 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3143096117 8.5527996038 2 0.5021522085 13.6642566781 3 0.5506410955 14.9837064116 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -119.347744134708222 @@ 1 2 -119.159901537845158 @@ 1 3 -119.111412650866910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7735 % Double Excitation Contribution : 3.2265 % ||T1||/||T2|| : 5.4766 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.980666 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 45 34 | 1024 | 0.042177 | | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.058808 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.113295 | | 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | 0.053321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.196747 Printed all double excitations greater than 0.035925 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5309 % Double Excitation Contribution : 3.4691 % ||T1||/||T2|| : 5.2750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | -0.523222 | | 1 1 | 2 5 | 46 | | 0.825020 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.040058 | | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.090746 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.058612 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.058612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.196500 Printed all double excitations greater than 0.037251 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7829 % Double Excitation Contribution : 4.2171 % ||T1||/||T2|| : 4.7658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.834547 | | 1 1 | 2 5 | 46 | | 0.499429 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | 0.051029 | | 1 1 1 1 | 4 1 4 4 | 37 34 | 700 | 0.044295 | | 1 1 1 1 | 5 1 4 4 | 38 34 | 737 | 0.048764 | | 1 1 1 1 | 2 1 5 4 | 46 34 | 1069 | 0.091103 | | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.057306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.195737 Printed all double excitations greater than 0.041071 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2961796660 8.0594586873 2 0.4143640640 11.2754197496 3 0.5090741995 13.8526136351 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -119.365874080349400 @@ 1 2 -119.247689682322971 @@ 1 3 -119.152979546829897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3297 % Double Excitation Contribution (+/-): 0.0856 % / 0.5847 % ||T1||/||T2|| : 12.1731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.988591 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.048048 | | 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | 0.028886 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.017789 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.017789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.199329 Printed all double excitations greater than 0.016375 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6851 % Double Excitation Contribution (+/-): 0.0309 % / 0.2840 % ||T1||/||T2|| : 17.7911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.991153 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.025870 | | 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | 0.011285 | | 1 1 1 1 | 6 2 5 5 | 50 46 | (-) 1271 | -0.015971 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.018330 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.018330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199685 Printed all double excitations greater than 0.011224 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6011 % Double Excitation Contribution (+/-): 0.4283 % / 0.9705 % ||T1||/||T2|| : 8.3956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.978997 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 37 34 | (-) 700 | 0.024177 | | 1 1 1 1 | 5 1 4 4 | 38 34 | (-) 737 | 0.026692 | | 1 1 1 1 | 2 1 5 4 | 46 34 | (+) 1069 | 0.039126 | | 1 1 1 1 | 2 1 5 4 | 46 34 | (-) 1069 | 0.049052 | | 2 1 2 1 | 3 1 1 4 | 58 34 | (-) 1687 | -0.024093 | | 3 1 3 1 | 3 1 1 4 | 63 34 | (-) 1987 | -0.024093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198596 Printed all double excitations greater than 0.023655 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2992488167 8.1429745268 2 0.5326006374 14.4928005745 3 0.7335727338 19.9615295059 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -119.362804929626250 @@ 2 2 -119.129453108979817 @@ 2 3 -118.928481012551373 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3390 % Double Excitation Contribution : 4.6610 % ||T1||/||T2|| : 4.5227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.975160 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.081027 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.158318 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.066411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.195283 Printed all double excitations greater than 0.043179 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1681 % Double Excitation Contribution : 4.8319 % ||T1||/||T2|| : 4.4380 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.965828 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.053601 | | 2 1 1 1 | 4 5 5 3 | 24 27 | 1012 | 0.048597 | | 2 1 1 1 | 5 5 5 3 | 25 27 | 1013 | 0.048335 | | 2 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.047394 | | 2 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.044926 | | 1 1 2 1 | 8 5 1 3 | 33 27 | 1021 | 0.106616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.195108 Printed all double excitations greater than 0.043963 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5949 % Double Excitation Contribution : 11.4051 % ||T1||/||T2|| : 2.7871 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.935228 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.218617 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.159300 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.104529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.188250 Printed all double excitations greater than 0.067543 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2492105991 6.7813653615 2 0.5271627065 14.3448269466 3 0.6211884649 16.9033979846 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -119.412843147265505 @@ 2 2 -119.134891039911096 @@ 2 3 -119.040865281491904 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4828 % Double Excitation Contribution (+/-): 0.0485 % / 0.4687 % ||T1||/||T2|| : 13.8690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.984536 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.016311 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.045658 | | 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.020280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.199482 Printed all double excitations greater than 0.014383 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3213 % Double Excitation Contribution (+/-): 0.4164 % / 1.2623 % ||T1||/||T2|| : 7.6531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.977048 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 1 4 | 5 36 | (+) 1335 | -0.033843 | | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.028105 | | 1 1 2 1 | 8 5 1 3 | 33 27 | (-) 1021 | -0.054480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198314 Printed all double excitations greater than 0.025913 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4727 % Double Excitation Contribution (+/-): 0.0739 % / 0.4534 % ||T1||/||T2|| : 13.7344 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.983421 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.031444 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.028223 | | 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | -0.015653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.199472 Printed all double excitations greater than 0.014524 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2992488167 8.1429745268 2 0.5326006374 14.4928005745 3 0.7335727338 19.9615295059 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -119.362804929626250 @@ 3 2 -119.129453108979817 @@ 3 3 -118.928481012551373 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3390 % Double Excitation Contribution : 4.6610 % ||T1||/||T2|| : 4.5227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.975160 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.081027 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.158318 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.066411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.195283 Printed all double excitations greater than 0.043179 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1681 % Double Excitation Contribution : 4.8319 % ||T1||/||T2|| : 4.4380 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.965828 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.053601 | | 3 1 1 1 | 4 5 5 3 | 24 27 | 1012 | 0.048597 | | 3 1 1 1 | 5 5 5 3 | 25 27 | 1013 | 0.048335 | | 3 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.044926 | | 3 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.047394 | | 1 1 3 1 | 6 5 1 3 | 33 27 | 1021 | 0.106616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.195108 Printed all double excitations greater than 0.043963 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5949 % Double Excitation Contribution : 11.4051 % ||T1||/||T2|| : 2.7871 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.935228 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.218617 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.159300 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.104529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.188250 Printed all double excitations greater than 0.067543 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2492105991 6.7813653615 2 0.5271627065 14.3448269466 3 0.6211884649 16.9033979846 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -119.412843147265505 @@ 3 2 -119.134891039911096 @@ 3 3 -119.040865281491904 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4828 % Double Excitation Contribution (+/-): 0.0485 % / 0.4687 % ||T1||/||T2|| : 13.8690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.984536 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.016311 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.045658 | | 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.020280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.199482 Printed all double excitations greater than 0.014383 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3213 % Double Excitation Contribution (+/-): 0.4164 % / 1.2623 % ||T1||/||T2|| : 7.6531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.977048 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 1 4 | 5 36 | (+) 1335 | -0.033843 | | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.028105 | | 1 1 3 1 | 6 5 1 3 | 33 27 | (-) 1021 | -0.054480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198314 Printed all double excitations greater than 0.025913 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4727 % Double Excitation Contribution (+/-): 0.0739 % / 0.4534 % ||T1||/||T2|| : 13.7344 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.983421 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.031444 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.028223 | | 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | -0.015653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.199472 Printed all double excitations greater than 0.014524 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7127069088 19.3937415254 2 0.8784876351 23.9048645634 3 1.0264365098 27.9307582344 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -118.949346837535941 @@ 4 2 -118.783566111234265 @@ 4 3 -118.635617236604745 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.0687 % Double Excitation Contribution : 88.9313 % ||T1||/||T2|| : 0.3528 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 9 | | -0.326723 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.874910 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.225214 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.225214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.066539 Printed all double excitations greater than 0.188607 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.9808 % Double Excitation Contribution : 20.0192 % ||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 5 | 9 | | 0.892448 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.354360 | | 3 2 1 1 | 2 2 5 5 | 22 22 | 820 | -0.137885 | | 4 1 1 1 | 1 7 3 3 | 5 29 | 2009 | -0.115667 | | 4 1 1 1 | 2 7 4 3 | 8 29 | 2012 | 0.093532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.178864 Printed all double excitations greater than 0.089486 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.0118 % Double Excitation Contribution : 68.9882 % ||T1||/||T2|| : 0.6705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.541364 | | 4 1 | 1 5 | 9 | | 0.115739 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | -0.496167 | | 3 2 1 1 | 1 2 5 4 | 21 17 | 629 | 0.178529 | | 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | -0.496165 | | 3 2 1 1 | 2 1 4 5 | 17 21 | 777 | 0.178524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9287 Printed all single excitations greater than 0.111376 Printed all double excitations greater than 0.166118 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7008907084 19.0722063559 2 0.8174130310 22.2429400448 3 0.9884121127 26.8960617578 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -118.961163037956723 @@ 4 2 -118.844640715370261 @@ 4 3 -118.673641633621344 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7039 % Double Excitation Contribution (+/-): 0.2257 % / 98.0703 % ||T1||/||T2|| : 0.1317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.091271 | | 3 2 | 1 1 | 11 | | 0.091271 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.934179 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.205829 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.205829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.026107 Printed all double excitations greater than 0.198289 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5132 % Double Excitation Contribution (+/-): 0.0403 % / 0.4465 % ||T1||/||T2|| : 14.2970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 9 | | 0.995580 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.018023 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.018023 | | 4 1 1 1 | 1 7 3 3 | 5 29 | (-) 2009 | 0.025026 | | 4 1 1 1 | 2 7 3 3 | 6 29 | (-) 2010 | -0.029632 | | 4 1 1 1 | 2 7 4 3 | 8 29 | (-) 2012 | -0.021971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.199513 Printed all double excitations greater than 0.013955 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.9665 % Double Excitation Contribution (+/-): 0.2389 % / 81.7946 % ||T1||/||T2|| : 0.4680 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.248297 | | 3 2 | 1 1 | 11 | | -0.248297 | | 4 1 | 1 4 | 7 | | 0.220370 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.613502 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.613502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.084774 Printed all double excitations greater than 0.181145 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -119.6620537463709297 Iter. 1: Coupled cluster CC3 energy : -119.6653420346688819 Iter. 2: Coupled cluster CC3 energy : -119.6653276915979944 Iter. 3: Coupled cluster CC3 energy : -119.6654271304275881 Iter. 4: Coupled cluster CC3 energy : -119.6654345495934564 Iter. 5: Coupled cluster CC3 energy : -119.6654321240298771 Iter. 6: Coupled cluster CC3 energy : -119.6654318265598391 Iter. 7: Coupled cluster CC3 energy : -119.6654319114254008 Iter. 8: Coupled cluster CC3 energy : -119.6654319197638898 CC3 energy converged to within 0.10D-07 is -119.665431919764 Final 2-norm of the CC vector function: 5.95221745D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -119.4236031892 Total RSTAR energy: -119.6620537464 Total CC3 energy: -119.6654319198 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3902 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.550641 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3148880964 8.5685409748 2 0.5013012565 13.6411010964 3 0.5515319537 15.0079478955 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -119.350543823344964 @@ 1 2 -119.164130663234658 @@ 1 3 -119.113899966087899 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2918 % Double Excitation Contribution : 3.7082 % ||T1||/||T2|| : 5.0958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.978302 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 45 34 | 1024 | 0.052353 | | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.065356 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.119030 | | 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | 0.054754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.196257 Printed all double excitations greater than 0.038513 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8470 % Double Excitation Contribution : 4.1530 % ||T1||/||T2|| : 4.8041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | -0.486432 | | 1 1 | 2 5 | 46 | | 0.843547 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.042909 | | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.094484 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.069911 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.069911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.195803 Printed all double excitations greater than 0.040758 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4443 % Double Excitation Contribution : 5.5557 % ||T1||/||T2|| : 4.1231 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.826407 | | 1 1 | 2 5 | 46 | | 0.500041 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | 0.066029 | | 1 1 1 1 | 4 1 4 4 | 37 34 | 700 | 0.050321 | | 1 1 1 1 | 5 1 4 4 | 38 34 | 737 | 0.052202 | | 1 1 1 1 | 2 1 5 4 | 46 34 | 1069 | 0.117674 | | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.058343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.194365 Printed all double excitations greater than 0.047141 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= 0.551532 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314888 8.568545 2 0.501301 13.641100 3 0.551533 15.007988 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 -119.113898500085455 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2918 % Double Excitation Contribution : 3.7082 % ||T1||/||T2|| : 5.0958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.978302 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 45 34 | 1024 | 0.052353 | | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.065356 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.119030 | | 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | 0.054754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.196257 Printed all double excitations greater than 0.038513 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8470 % Double Excitation Contribution : 4.1530 % ||T1||/||T2|| : 4.8041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | -0.486417 | | 1 1 | 2 5 | 46 | | 0.843556 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.042908 | | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.094485 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.069912 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.069912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.195803 Printed all double excitations greater than 0.040758 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4443 % Double Excitation Contribution : 5.5557 % ||T1||/||T2|| : 4.1231 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.826410 | | 1 1 | 2 5 | 46 | | 0.500036 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | 0.066029 | | 1 1 1 1 | 4 1 4 4 | 37 34 | 700 | 0.050321 | | 1 1 1 1 | 5 1 4 4 | 38 34 | 737 | 0.052202 | | 1 1 1 1 | 2 1 5 4 | 46 34 | 1069 | 0.117674 | | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.058342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.194365 Printed all double excitations greater than 0.047141 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= 0.501301 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314892 8.568638 2 0.501335 13.642014 Converged root to diff. -0.000034 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -119.164097101370245 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2990 % Double Excitation Contribution : 3.7010 % ||T1||/||T2|| : 5.1010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.978338 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 45 34 | 1024 | 0.052194 | | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.065260 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.118947 | | 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | 0.054751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.196264 Printed all double excitations greater than 0.038476 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8593 % Double Excitation Contribution : 4.1407 % ||T1||/||T2|| : 4.8115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | -0.486645 | | 1 1 | 2 5 | 46 | | 0.843493 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.042868 | | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.094468 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.069745 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.069745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.195816 Printed all double excitations greater than 0.040697 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.314892 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314897 8.568781 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 -119.350535000442534 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3265 % Double Excitation Contribution : 3.6735 % ||T1||/||T2|| : 5.1207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.978474 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 45 34 | 1024 | 0.051550 | | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.064883 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.118631 | | 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | 0.054679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.196292 Printed all double excitations greater than 0.038333 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.509074 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2971945444 8.0870749336 2 0.4155641978 11.3080770505 3 0.5120781399 13.9343550097 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -119.368237375333592 @@ 1 2 -119.249867721952953 @@ 1 3 -119.153353779886203 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2490 % Double Excitation Contribution (+/-): 0.0973 % / 0.6537 % ||T1||/||T2|| : 11.4959 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.987966 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.050611 | | 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | 0.029614 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.018998 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.018998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199248 Printed all double excitations greater than 0.017332 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6506 % Double Excitation Contribution (+/-): 0.0348 % / 0.3146 % ||T1||/||T2|| : 16.8879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.991122 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.027609 | | 1 1 1 1 | 6 2 5 5 | 50 46 | (-) 1271 | -0.016029 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.019198 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.019198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199650 Printed all double excitations greater than 0.011822 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1264 % Double Excitation Contribution (+/-): 0.5908 % / 1.2828 % ||T1||/||T2|| : 7.2369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.976490 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 37 34 | (-) 700 | 0.028174 | | 1 1 1 1 | 5 1 4 4 | 38 34 | (-) 737 | 0.028854 | | 1 1 1 1 | 2 1 5 4 | 46 34 | (+) 1069 | 0.050318 | | 1 1 1 1 | 2 1 5 4 | 46 34 | (-) 1069 | 0.061973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198118 Printed all double excitations greater than 0.027376 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= 0.512078 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.297196 8.087110 2 0.415565 11.308099 3 0.512088 13.934623 Converged root to diff. -0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -119.153343934933645 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2490 % Double Excitation Contribution (+/-): 0.0973 % / 0.6537 % ||T1||/||T2|| : 11.4959 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.987966 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.050611 | | 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | 0.029614 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.018998 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.018998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199248 Printed all double excitations greater than 0.017332 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6506 % Double Excitation Contribution (+/-): 0.0348 % / 0.3146 % ||T1||/||T2|| : 16.8879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.991122 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.027609 | | 1 1 1 1 | 6 2 5 5 | 50 46 | (-) 1271 | -0.016029 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.019198 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.019198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199650 Printed all double excitations greater than 0.011822 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1264 % Double Excitation Contribution (+/-): 0.5908 % / 1.2828 % ||T1||/||T2|| : 7.2369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.976490 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 37 34 | (-) 700 | 0.028174 | | 1 1 1 1 | 5 1 4 4 | 38 34 | (-) 737 | 0.028854 | | 1 1 1 1 | 2 1 5 4 | 46 34 | (+) 1069 | 0.050318 | | 1 1 1 1 | 2 1 5 4 | 46 34 | (-) 1069 | 0.061973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198118 Printed all double excitations greater than 0.027376 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= 0.415565 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.297187 8.086876 2 0.415549 11.307654 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 -119.249883261917901 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2510 % Double Excitation Contribution (+/-): 0.0969 % / 0.6521 % ||T1||/||T2|| : 11.5113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.987986 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.050551 | | 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | 0.029599 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.018972 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.018972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199250 Printed all double excitations greater than 0.017309 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6513 % Double Excitation Contribution (+/-): 0.0347 % / 0.3141 % ||T1||/||T2|| : 16.9043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.991125 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.027579 | | 1 1 1 1 | 6 2 5 5 | 50 46 | (-) 1271 | -0.016028 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.019187 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.019187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199651 Printed all double excitations greater than 0.011811 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.297187 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.297182 8.086745 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 -119.368249483226307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2538 % Double Excitation Contribution (+/-): 0.0965 % / 0.6497 % ||T1||/||T2|| : 11.5332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.988002 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.050460 | | 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | 0.029578 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.018936 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.018936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199252 Printed all double excitations greater than 0.017276 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.733573 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2998233756 8.1586090692 2 0.5337260092 14.5234234995 3 0.7218753337 19.6432270557 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -119.365608544139931 @@ 2 2 -119.131705910553762 @@ 2 3 -118.943556586111256 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8340 % Double Excitation Contribution : 5.1660 % ||T1||/||T2|| : 4.2845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.972609 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.089891 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.165183 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.067435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.194765 Printed all double excitations greater than 0.045458 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3337 % Double Excitation Contribution : 6.6663 % ||T1||/||T2|| : 3.7418 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.956339 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.071276 | | 2 1 1 1 | 4 5 5 3 | 24 27 | 1012 | 0.056963 | | 2 1 1 1 | 5 5 5 3 | 25 27 | 1013 | 0.052360 | | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.051847 | | 2 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.051704 | | 1 1 2 1 | 8 5 1 3 | 33 27 | 1021 | 0.137900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.193219 Printed all double excitations greater than 0.051638 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.4990 % Double Excitation Contribution : 44.5010 % ||T1||/||T2|| : 1.1168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.736041 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.577994 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.173948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.148995 Printed all double excitations greater than 0.133418 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= 0.721875 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299822 8.158561 2 0.533730 14.523523 3 0.721975 19.645948 Converged root to diff. -0.000100 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -118.943456601105950 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8343 % Double Excitation Contribution : 5.1657 % ||T1||/||T2|| : 4.2847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.972611 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.089869 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.165185 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.067434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.194766 Printed all double excitations greater than 0.045456 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3412 % Double Excitation Contribution : 6.6588 % ||T1||/||T2|| : 3.7440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.956380 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.071190 | | 2 1 1 1 | 4 5 5 3 | 24 27 | 1012 | 0.056927 | | 2 1 1 1 | 5 5 5 3 | 25 27 | 1013 | 0.052347 | | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.051806 | | 2 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.051685 | | 1 1 2 1 | 8 5 1 3 | 33 27 | 1021 | 0.137800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.193227 Printed all double excitations greater than 0.051609 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.8062 % Double Excitation Contribution : 44.1938 % ||T1||/||T2|| : 1.1237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.738132 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.575742 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.173278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.149407 Printed all double excitations greater than 0.132957 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= 0.533730 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299802 8.158014 2 0.533783 14.524972 Converged root to diff. -0.000053 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -119.131648996377052 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8649 % Double Excitation Contribution : 5.1351 % ||T1||/||T2|| : 4.2981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.972766 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.089325 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.164803 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.067385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.194797 Printed all double excitations greater than 0.045321 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4723 % Double Excitation Contribution : 6.5277 % ||T1||/||T2|| : 3.7841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.957050 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.069882 | | 2 1 1 1 | 4 5 5 3 | 24 27 | 1012 | 0.056500 | | 2 1 1 1 | 5 5 5 3 | 25 27 | 1013 | 0.052165 | | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.051282 | | 2 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.051517 | | 1 1 2 1 | 8 5 1 3 | 33 27 | 1021 | 0.135470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.193362 Printed all double excitations greater than 0.051099 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.299802 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299784 8.157537 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 -119.365647940467881 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8965 % Double Excitation Contribution : 5.1035 % ||T1||/||T2|| : 4.3121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.972927 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.088760 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.164400 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.067337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.194830 Printed all double excitations greater than 0.045182 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.621188 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2504964107 6.8163540750 2 0.5285064334 14.3813916162 3 0.6200557395 16.8725749602 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -119.414935509054246 @@ 2 2 -119.136925486380477 @@ 2 3 -119.045376180223300 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4270 % Double Excitation Contribution (+/-): 0.0555 % / 0.5175 % ||T1||/||T2|| : 13.1725 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.984075 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.017626 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.047253 | | 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.020608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199426 Printed all double excitations greater than 0.015140 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6236 % Double Excitation Contribution (+/-): 0.5893 % / 1.7871 % ||T1||/||T2|| : 6.4094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.973429 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.034020 | | 2 1 1 1 | 5 3 1 4 | 5 36 | (+) 1335 | -0.044033 | | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.038387 | | 1 1 2 1 | 8 5 1 3 | 33 27 | (-) 1021 | -0.069915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197609 Printed all double excitations greater than 0.030831 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3165 % Double Excitation Contribution (+/-): 0.1111 % / 0.5725 % ||T1||/||T2|| : 12.0539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.982152 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | 0.019330 | | 2 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.023585 | | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.016780 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.035722 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.029191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.199315 Printed all double excitations greater than 0.016535 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= 0.620056 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250496 6.816339 2 0.528502 14.381284 3 0.620056 16.872584 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 -119.045375836682197 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4270 % Double Excitation Contribution (+/-): 0.0555 % / 0.5175 % ||T1||/||T2|| : 13.1725 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.984075 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.017626 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.047253 | | 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.020608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199426 Printed all double excitations greater than 0.015140 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6236 % Double Excitation Contribution (+/-): 0.5893 % / 1.7871 % ||T1||/||T2|| : 6.4094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.973429 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.034020 | | 2 1 1 1 | 5 3 1 4 | 5 36 | (+) 1335 | -0.044033 | | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.038387 | | 1 1 2 1 | 8 5 1 3 | 33 27 | (-) 1021 | -0.069915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197609 Printed all double excitations greater than 0.030831 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3165 % Double Excitation Contribution (+/-): 0.1111 % / 0.5725 % ||T1||/||T2|| : 12.0539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.982153 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | 0.019330 | | 2 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.023585 | | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.016780 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.035722 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.029191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.199315 Printed all double excitations greater than 0.016535 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= 0.528502 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250474 6.815749 2 0.528529 14.382002 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 -119.136903047827033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4285 % Double Excitation Contribution (+/-): 0.0553 % / 0.5162 % ||T1||/||T2|| : 13.1903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.984089 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.017599 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.047211 | | 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.020603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199428 Printed all double excitations greater than 0.015119 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6494 % Double Excitation Contribution (+/-): 0.5825 % / 1.7681 % ||T1||/||T2|| : 6.4454 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.973554 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.033715 | | 2 1 1 1 | 5 3 1 4 | 5 36 | (+) 1335 | -0.043620 | | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.038041 | | 1 1 2 1 | 8 5 1 3 | 33 27 | (-) 1021 | -0.069360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197635 Printed all double excitations greater than 0.030663 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.250474 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250418 6.814219 Converged root to diff. 0.000056 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -119.415013983488024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4332 % Double Excitation Contribution (+/-): 0.0547 % / 0.5122 % ||T1||/||T2|| : 13.2446 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.984128 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.017500 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.047080 | | 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.020583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199432 Printed all double excitations greater than 0.015058 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.733573 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2998233756 8.1586090692 2 0.5337260092 14.5234234995 3 0.7218753337 19.6432270557 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -119.365608544139945 @@ 3 2 -119.131705910553762 @@ 3 3 -118.943556586111256 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8340 % Double Excitation Contribution : 5.1660 % ||T1||/||T2|| : 4.2845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.972609 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.089891 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.165183 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.067435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.194765 Printed all double excitations greater than 0.045458 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3337 % Double Excitation Contribution : 6.6663 % ||T1||/||T2|| : 3.7418 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.956339 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.071276 | | 3 1 1 1 | 4 5 5 3 | 24 27 | 1012 | 0.056963 | | 3 1 1 1 | 5 5 5 3 | 25 27 | 1013 | 0.052360 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.051847 | | 3 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.051704 | | 1 1 3 1 | 6 5 1 3 | 33 27 | 1021 | 0.137900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.193219 Printed all double excitations greater than 0.051638 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.4990 % Double Excitation Contribution : 44.5010 % ||T1||/||T2|| : 1.1168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.736041 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.577994 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.173948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.148995 Printed all double excitations greater than 0.133418 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= 0.721875 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299822 8.158561 2 0.533730 14.523523 3 0.721975 19.645948 Converged root to diff. -0.000100 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -118.943456601105950 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8343 % Double Excitation Contribution : 5.1657 % ||T1||/||T2|| : 4.2847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.972611 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.089869 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.165185 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.067434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.194766 Printed all double excitations greater than 0.045456 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3412 % Double Excitation Contribution : 6.6588 % ||T1||/||T2|| : 3.7440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.956380 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.071190 | | 3 1 1 1 | 4 5 5 3 | 24 27 | 1012 | 0.056927 | | 3 1 1 1 | 5 5 5 3 | 25 27 | 1013 | 0.052347 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.051806 | | 3 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.051685 | | 1 1 3 1 | 6 5 1 3 | 33 27 | 1021 | 0.137800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.193227 Printed all double excitations greater than 0.051609 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.8062 % Double Excitation Contribution : 44.1938 % ||T1||/||T2|| : 1.1237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.738132 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.575742 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.173278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.149407 Printed all double excitations greater than 0.132957 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= 0.533730 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299802 8.158014 2 0.533783 14.524972 Converged root to diff. -0.000053 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -119.131648996377052 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8649 % Double Excitation Contribution : 5.1351 % ||T1||/||T2|| : 4.2981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.972766 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.089325 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.164803 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.067385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.194797 Printed all double excitations greater than 0.045321 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4723 % Double Excitation Contribution : 6.5277 % ||T1||/||T2|| : 3.7841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.957050 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.069882 | | 3 1 1 1 | 4 5 5 3 | 24 27 | 1012 | 0.056500 | | 3 1 1 1 | 5 5 5 3 | 25 27 | 1013 | 0.052165 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.051282 | | 3 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.051517 | | 1 1 3 1 | 6 5 1 3 | 33 27 | 1021 | 0.135470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.193362 Printed all double excitations greater than 0.051099 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.299802 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299784 8.157537 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 -119.365647940467881 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8965 % Double Excitation Contribution : 5.1035 % ||T1||/||T2|| : 4.3121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.972927 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.088760 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.164400 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.067337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.194830 Printed all double excitations greater than 0.045182 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.621188 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2504964107 6.8163540750 2 0.5285064334 14.3813916162 3 0.6200557395 16.8725749602 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -119.414935509054246 @@ 3 2 -119.136925486380477 @@ 3 3 -119.045376180223315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4270 % Double Excitation Contribution (+/-): 0.0555 % / 0.5175 % ||T1||/||T2|| : 13.1725 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.984075 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.017626 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.047253 | | 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.020608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199426 Printed all double excitations greater than 0.015140 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6236 % Double Excitation Contribution (+/-): 0.5893 % / 1.7871 % ||T1||/||T2|| : 6.4094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.973429 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.034020 | | 3 1 1 1 | 5 3 1 4 | 5 36 | (+) 1335 | -0.044033 | | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.038387 | | 1 1 3 1 | 6 5 1 3 | 33 27 | (-) 1021 | -0.069915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197609 Printed all double excitations greater than 0.030831 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3165 % Double Excitation Contribution (+/-): 0.1111 % / 0.5725 % ||T1||/||T2|| : 12.0539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.982152 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | 0.019330 | | 3 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.023585 | | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.016780 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.035722 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.029191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.199315 Printed all double excitations greater than 0.016535 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= 0.620056 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250496 6.816339 2 0.528502 14.381284 3 0.620056 16.872584 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 -119.045375836682211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4270 % Double Excitation Contribution (+/-): 0.0555 % / 0.5175 % ||T1||/||T2|| : 13.1725 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.984075 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.017626 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.047253 | | 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.020608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199426 Printed all double excitations greater than 0.015140 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6236 % Double Excitation Contribution (+/-): 0.5893 % / 1.7871 % ||T1||/||T2|| : 6.4094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.973429 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.034020 | | 3 1 1 1 | 5 3 1 4 | 5 36 | (+) 1335 | -0.044033 | | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.038387 | | 1 1 3 1 | 6 5 1 3 | 33 27 | (-) 1021 | -0.069915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197609 Printed all double excitations greater than 0.030831 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3165 % Double Excitation Contribution (+/-): 0.1111 % / 0.5725 % ||T1||/||T2|| : 12.0539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.982153 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | 0.019330 | | 3 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.023585 | | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.016780 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.035722 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.029191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.199315 Printed all double excitations greater than 0.016535 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= 0.528502 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250474 6.815749 2 0.528529 14.382002 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 -119.136903047827033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4285 % Double Excitation Contribution (+/-): 0.0553 % / 0.5162 % ||T1||/||T2|| : 13.1903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.984089 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.017599 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.047211 | | 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.020603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199428 Printed all double excitations greater than 0.015119 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6494 % Double Excitation Contribution (+/-): 0.5825 % / 1.7681 % ||T1||/||T2|| : 6.4454 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.973554 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.033715 | | 3 1 1 1 | 5 3 1 4 | 5 36 | (+) 1335 | -0.043620 | | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.038041 | | 1 1 3 1 | 6 5 1 3 | 33 27 | (-) 1021 | -0.069360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197635 Printed all double excitations greater than 0.030663 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.250474 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250418 6.814219 Converged root to diff. 0.000056 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -119.415013983488024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4332 % Double Excitation Contribution (+/-): 0.0547 % / 0.5122 % ||T1||/||T2|| : 13.2446 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.984128 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.017500 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.047080 | | 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.020583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199432 Printed all double excitations greater than 0.015058 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.026437 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6677063850 18.1692149803 2 0.8659359066 23.5633146549 3 0.9089149912 24.7328350400 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -118.997725534812830 @@ 4 2 -118.799496013191373 @@ 4 3 -118.756516928555740 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.4273 % Double Excitation Contribution : 93.5727 % ||T1||/||T2|| : 0.2621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 9 | | -0.247225 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.898639 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.203475 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.203475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.050704 Printed all double excitations greater than 0.193466 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.9363 % Double Excitation Contribution : 28.0637 % ||T1||/||T2|| : 1.6010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 9 | | 0.843500 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | 0.241227 | | 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | 0.241226 | | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.231071 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.160580 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.160574 | | 3 2 1 1 | 2 2 5 5 | 22 22 | 820 | -0.140465 | | 4 1 1 1 | 1 7 3 3 | 5 29 | 2009 | -0.115119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.169631 Printed all double excitations greater than 0.105950 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.3241 % Double Excitation Contribution : 86.6759 % ||T1||/||T2|| : 0.3921 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.182254 | | 4 1 | 1 5 | 9 | | 0.315701 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | -0.582939 | | 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | -0.582929 | | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.245763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9343 Printed all single excitations greater than 0.073004 Printed all double excitations greater than 0.186200 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= 0.908915 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.669737 18.224472 2 0.867008 23.592480 3 0.913773 24.865034 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= 0.913773 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.669658 18.222324 2 0.866969 23.591416 3 0.913580 24.859788 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= 0.913580 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.669661 18.222409 2 0.866970 23.591459 3 0.913588 24.859998 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 -118.751843792645388 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.5794 % Double Excitation Contribution : 93.4206 % ||T1||/||T2|| : 0.2654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 9 | | -0.250226 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.898095 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.205078 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.205077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.051301 Printed all double excitations greater than 0.193309 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.7653 % Double Excitation Contribution : 26.2347 % ||T1||/||T2|| : 1.6768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 9 | | 0.854759 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | 0.217758 | | 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | 0.217758 | | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.244455 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.156934 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.156934 | | 3 2 1 1 | 2 2 5 5 | 22 22 | 820 | -0.141987 | | 4 1 1 1 | 1 7 3 3 | 5 29 | 2009 | -0.116604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.171773 Printed all double excitations greater than 0.102440 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.7429 % Double Excitation Contribution : 88.2571 % ||T1||/||T2|| : 0.3648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.191718 | | 4 1 | 1 5 | 9 | | 0.283432 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | -0.590589 | | 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | -0.590577 | | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.231965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9319 Printed all single excitations greater than 0.068536 Printed all double excitations greater than 0.187891 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= 0.866970 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.670404 18.242631 2 0.867331 23.601287 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= 0.867331 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.670399 18.242478 2 0.867329 23.601215 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -118.798103217374418 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.6383 % Double Excitation Contribution : 93.3617 % ||T1||/||T2|| : 0.2667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 9 | | -0.251381 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.897894 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.205615 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.205615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.051530 Printed all double excitations greater than 0.193248 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.3409 % Double Excitation Contribution : 25.6591 % ||T1||/||T2|| : 1.7021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 9 | | 0.858281 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | 0.209658 | | 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | 0.209659 | | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.249017 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.155626 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.155628 | | 3 2 1 1 | 2 2 5 5 | 22 22 | 820 | -0.142437 | | 4 1 1 1 | 1 7 3 3 | 5 29 | 2009 | -0.117056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.172442 Printed all double excitations greater than 0.101310 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.670399 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.673206 18.318881 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.673206 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.673170 18.317884 Converged root to diff. 0.000037 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -118.992262049608883 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.3179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.8636 % Double Excitation Contribution : 93.1364 % ||T1||/||T2|| : 0.2715 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 9 | | -0.255739 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.896974 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.207758 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.207758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.052397 Printed all double excitations greater than 0.193014 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.988412 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6511227531 17.7179514030 2 0.8169797735 22.2311505082 3 0.8369350454 22.7741610801 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -119.014309166642676 @@ 4 2 -118.848452146275008 @@ 4 3 -118.828496874328181 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2005 % Double Excitation Contribution (+/-): 0.3884 % / 98.4110 % ||T1||/||T2|| : 0.1102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.076619 | | 3 2 | 1 1 | 11 | | 0.076619 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.930164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9365 Printed all single excitations greater than 0.021914 Printed all double excitations greater than 0.198796 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3811 % Double Excitation Contribution (+/-): 0.0503 % / 0.5687 % ||T1||/||T2|| : 12.6718 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 9 | | 0.994973 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | 0.016408 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | -0.016408 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.021372 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.021372 | | 4 1 1 1 | 1 7 3 3 | 5 29 | (-) 2009 | 0.026972 | | 4 1 1 1 | 2 7 3 3 | 6 29 | (-) 2010 | -0.030454 | | 4 1 1 1 | 2 7 4 3 | 8 29 | (-) 2012 | -0.022202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.199380 Printed all double excitations greater than 0.015734 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3086 % Double Excitation Contribution (+/-): 52.2014 % / 47.4900 % ||T1||/||T2|| : 0.0556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.038737 | | 3 2 | 1 1 | 11 | | 0.038737 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | -0.426888 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.680551 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | -0.426888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9114 Printed all single excitations greater than 0.011111 Printed all double excitations greater than 0.199691 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= 0.836935 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.653886 17.793135 2 0.817038 22.232746 3 0.844289 22.974259 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= 0.844289 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.653761 17.789745 2 0.817038 22.232723 3 0.843954 22.965161 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= 0.843954 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.653767 17.789898 2 0.817038 22.232724 3 0.843969 22.965574 Converged root to diff. -0.000015 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -118.821462567079863 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2240 % Double Excitation Contribution (+/-): 0.3799 % / 98.3961 % ||T1||/||T2|| : 0.1113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.077361 | | 3 2 | 1 1 | 11 | | 0.077361 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.930782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9372 Printed all single excitations greater than 0.022127 Printed all double excitations greater than 0.198772 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4006 % Double Excitation Contribution (+/-): 0.0491 % / 0.5503 % ||T1||/||T2|| : 12.8780 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 9 | | 0.995080 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.021230 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.021230 | | 4 1 1 1 | 1 7 3 3 | 5 29 | (-) 2009 | 0.026910 | | 4 1 1 1 | 2 7 3 3 | 6 29 | (-) 2010 | -0.030423 | | 4 1 1 1 | 2 7 4 3 | 8 29 | (-) 2012 | -0.022207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.199400 Printed all double excitations greater than 0.015484 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3097 % Double Excitation Contribution (+/-): 51.1005 % / 48.5898 % ||T1||/||T2|| : 0.0557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.038790 | | 3 2 | 1 1 | 11 | | 0.038790 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | -0.432197 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.671283 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | -0.432197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9095 Printed all single excitations greater than 0.011130 Printed all double excitations greater than 0.199690 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= 0.817038 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.654220 17.802220 2 0.817041 22.232808 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 -118.848391223041745 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2281 % Double Excitation Contribution (+/-): 0.3791 % / 98.3928 % ||T1||/||T2|| : 0.1115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.077490 | | 3 2 | 1 1 | 11 | | 0.077490 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.930867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.022164 Printed all double excitations greater than 0.198768 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4006 % Double Excitation Contribution (+/-): 0.0491 % / 0.5503 % ||T1||/||T2|| : 12.8780 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 9 | | 0.995080 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.021230 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.021230 | | 4 1 1 1 | 1 7 3 3 | 5 29 | (-) 2009 | 0.026910 | | 4 1 1 1 | 2 7 3 3 | 6 29 | (-) 2010 | -0.030423 | | 4 1 1 1 | 2 7 4 3 | 8 29 | (-) 2012 | -0.022207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.199400 Printed all double excitations greater than 0.015484 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.654220 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.656735 17.870674 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.656735 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.656699 17.869702 Converged root to diff. 0.000036 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -119.008732429988953 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2505 % Double Excitation Contribution (+/-): 0.3695 % / 98.3800 % ||T1||/||T2|| : 0.1125 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.078188 | | 3 2 | 1 1 | 11 | | 0.078188 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.931371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.022365 Printed all double excitations greater than 0.198746 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -119.4236031892 Total MP2 energy: -119.6486356344 Total CC2 energy: -119.6499064441 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3150425 | 8.57274 | 69143.840 | 98.11 | | ^1A1 | 2 | 0.5041988 | 13.71995 | 110658.834 | 97.84 | | ^1A1 | 3 | 0.5482727 | 14.91926 | 120331.955 | 96.76 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2954404 | 8.03934 | 64841.667 | 99.60 | | ^3A1 | 2 | 0.4110878 | 11.18627 | 90223.333 | 99.84 | | ^3A1 | 3 | 0.5069416 | 13.79458 | 111260.825 | 98.75 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3033310 | 8.25406 | 66573.465 | 97.68 | | ^1B1 | 2 | 0.5272036 | 14.34594 | 115707.818 | 95.80 | | ^1B1 | 3 | 0.7430301 | 20.21888 | 163076.266 | 98.26 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2475472 | 6.73610 | 54330.326 | 99.72 | | ^3B1 | 2 | 0.5225522 | 14.21937 | 114686.954 | 98.55 | | ^3B1 | 3 | 0.6197217 | 16.86349 | 136013.191 | 99.78 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3033310 | 8.25406 | 66573.465 | 97.68 | | ^1B2 | 2 | 0.5272036 | 14.34594 | 115707.818 | 95.80 | | ^1B2 | 3 | 0.7430301 | 20.21888 | 163076.266 | 98.26 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2475472 | 6.73610 | 54330.326 | 99.72 | | ^3B2 | 2 | 0.5225522 | 14.21937 | 114686.954 | 98.55 | | ^3B2 | 3 | 0.6197217 | 16.86349 | 136013.191 | 99.78 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8638812 | 23.50740 | 189600.010 | 93.60 | | ^1A2 | 2 | 1.0717198 | 29.16298 | 235215.303 | 15.31 | | ^1A2 | 3 | 1.0874341 | 29.59059 | 238664.207 | 95.51 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8164653 | 22.21715 | 179193.414 | 99.82 | | ^3A2 | 2 | 1.0629044 | 28.92310 | 233280.554 | 24.87 | | ^3A2 | 3 | 1.0858980 | 29.54879 | 238327.058 | 98.72 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -119.3348639274 2 ^1A1 -119.1457076929 3 ^1A1 -119.1016337085 1 ^3A1 -119.3544660684 2 ^3A1 -119.2388186873 3 ^3A1 -119.1429648196 1 ^1B1 -119.3465754153 2 ^1B1 -119.1227028285 3 ^1B1 -118.9068762957 1 ^3B1 -119.4023592622 2 ^3B1 -119.1273542258 3 ^3B1 -119.0301847411 1 ^1B2 -119.3465754153 2 ^1B2 -119.1227028285 3 ^1B2 -118.9068762957 1 ^3B2 -119.4023592622 2 ^3B2 -119.1273542258 3 ^3B2 -119.0301847411 1 ^1A2 -118.7860252252 2 ^1A2 -118.5781866593 3 ^1A2 -118.5624722953 1 ^3A2 -118.8334411676 2 ^3A2 -118.5870020233 3 ^3A2 -118.5640084572 Total SCF energy: -119.4236031892 Total RSTAR energy: -119.6499064441 Total CCSD energy: -119.6620537464 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3143096 | 8.55280 | 68982.986 | 96.77 | | ^1A1 | 2 | 0.5021522 | 13.66426 | 110209.670 | 96.53 | | ^1A1 | 3 | 0.5506411 | 14.98371 | 120851.750 | 95.78 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2961797 | 8.05946 | 65003.922 | 99.33 | | ^3A1 | 2 | 0.4143641 | 11.27542 | 90942.399 | 99.69 | | ^3A1 | 3 | 0.5090742 | 13.85261 | 111728.871 | 98.60 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2992488 | 8.14297 | 65677.523 | 95.34 | | ^1B1 | 2 | 0.5326006 | 14.49280 | 116892.327 | 95.17 | | ^1B1 | 3 | 0.7335727 | 19.96153 | 161000.604 | 88.59 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2492106 | 6.78137 | 54695.404 | 99.48 | | ^3B1 | 2 | 0.5271627 | 14.34483 | 115698.840 | 98.32 | | ^3B1 | 3 | 0.6211885 | 16.90340 | 136335.108 | 99.47 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2992488 | 8.14297 | 65677.523 | 95.34 | | ^1B2 | 2 | 0.5326006 | 14.49280 | 116892.327 | 95.17 | | ^1B2 | 3 | 0.7335727 | 19.96153 | 161000.604 | 88.59 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2492106 | 6.78137 | 54695.404 | 99.48 | | ^3B2 | 2 | 0.5271627 | 14.34483 | 115698.840 | 98.32 | | ^3B2 | 3 | 0.6211885 | 16.90340 | 136335.108 | 99.47 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.7127069 | 19.39374 | 156421.085 | 11.07 | | ^1A2 | 2 | 0.8784876 | 23.90486 | 192805.748 | 79.98 | | ^1A2 | 3 | 1.0264365 | 27.93076 | 225276.773 | 31.01 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.7008907 | 19.07221 | 153827.728 | 1.70 | | ^3A2 | 2 | 0.8174130 | 22.24294 | 179401.422 | 99.51 | | ^3A2 | 3 | 0.9884121 | 26.89606 | 216931.382 | 17.97 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -119.3477441347 2 ^1A1 -119.1599015378 3 ^1A1 -119.1114126509 1 ^3A1 -119.3658740803 2 ^3A1 -119.2476896823 3 ^3A1 -119.1529795468 1 ^1B1 -119.3628049296 2 ^1B1 -119.1294531090 3 ^1B1 -118.9284810126 1 ^3B1 -119.4128431473 2 ^3B1 -119.1348910399 3 ^3B1 -119.0408652815 1 ^1B2 -119.3628049296 2 ^1B2 -119.1294531090 3 ^1B2 -118.9284810126 1 ^3B2 -119.4128431473 2 ^3B2 -119.1348910399 3 ^3B2 -119.0408652815 1 ^1A2 -118.9493468375 2 ^1A2 -118.7835661112 3 ^1A2 -118.6356172366 1 ^3A2 -118.9611630380 2 ^3A2 -118.8446407154 3 ^3A2 -118.6736416336 Total SCF energy: -119.4236031892 Total RSTAR energy: -119.6620537464 Total CC3 energy: -119.6654319198 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3148969 | 8.56878 | 69111.885 | 96.33 | | ^1A1 | 2 | 0.5013348 | 13.64201 | 110030.273 | 95.86 | | ^1A1 | 3 | 0.5515334 | 15.00799 | 121047.593 | 94.44 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2971824 | 8.08675 | 65224.005 | 99.25 | | ^3A1 | 2 | 0.4155487 | 11.30765 | 91202.388 | 99.65 | | ^3A1 | 3 | 0.5120880 | 13.93462 | 112390.321 | 98.13 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2997840 | 8.15754 | 65794.978 | 94.90 | | ^1B1 | 2 | 0.5337829 | 14.52497 | 117151.809 | 93.47 | | ^1B1 | 3 | 0.7219753 | 19.64595 | 158455.265 | 55.81 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2504179 | 6.81422 | 54960.384 | 99.43 | | ^3B1 | 2 | 0.5285289 | 14.38200 | 115998.678 | 97.65 | | ^3B1 | 3 | 0.6200561 | 16.87258 | 136086.579 | 99.32 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2997840 | 8.15754 | 65794.978 | 94.90 | | ^1B2 | 2 | 0.5337829 | 14.52497 | 117151.809 | 93.47 | | ^1B2 | 3 | 0.7219753 | 19.64595 | 158455.265 | 55.81 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2504179 | 6.81422 | 54960.384 | 99.43 | | ^3B2 | 2 | 0.5285289 | 14.38200 | 115998.678 | 97.65 | | ^3B2 | 3 | 0.6200561 | 16.87258 | 136086.579 | 99.32 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6731699 | 18.31788 | 147743.708 | 6.86 | | ^1A2 | 2 | 0.8673287 | 23.60121 | 190356.645 | 74.34 | | ^1A2 | 3 | 0.9135881 | 24.86000 | 200509.416 | 11.74 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6566995 | 17.86970 | 144128.877 | 1.25 | | ^3A2 | 2 | 0.8170407 | 22.23281 | 179319.704 | 99.40 | | ^3A2 | 3 | 0.8439694 | 22.96557 | 185229.861 | 0.31 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -119.3505350004 2 ^1A1 -119.1640971014 3 ^1A1 -119.1138985001 1 ^3A1 -119.3682494832 2 ^3A1 -119.2498832619 3 ^3A1 -119.1533439349 1 ^1B1 -119.3656479405 2 ^1B1 -119.1316489964 3 ^1B1 -118.9434566011 1 ^3B1 -119.4150139835 2 ^3B1 -119.1369030478 3 ^3B1 -119.0453758367 1 ^1B2 -119.3656479405 2 ^1B2 -119.1316489964 3 ^1B2 -118.9434566011 1 ^3B2 -119.4150139835 2 ^3B2 -119.1369030478 3 ^3B2 -119.0453758367 1 ^1A2 -118.9922620496 2 ^1A2 -118.7981032174 3 ^1A2 -118.7518437926 1 ^3A2 -119.0087324300 2 ^3A2 -118.8483912230 3 ^3A2 -118.8214625671 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1287.858 171.417 Date and time (Linux) : Wed Oct 9 15:30:16 2019 Host name : nazare063.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 21 minutes 28 seconds Total wall time used in DALTON: 2 minutes 51 seconds Date and time (Linux) : Wed Oct 9 15:30:16 2019 Host name : nazare063.cluster