************************************************************************ *************** 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 15:38:31 2019 Host name : nazare079.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 2.400 ******************************************************************* *********** 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 0.88051817 Isotope 1 5 : 0.00000000 0.00000000 -1.51948183 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- B 11.009305 F 18.998403 Total mass: 30.007708 amu Natural abundance: 80.100 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 -0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- B 1 5.0000 27 15 [9s4p1d|3s2p1d] F 1 9.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 54 30 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.5194818345 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8805181655 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 B z 3 2 F z 6 Symmetry B1 ( 2) 3 B x 1 4 F x 4 Symmetry B2 ( 3) 5 B y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- B F ------ ------ B : 0.000000 F : 1.270025 0.000000 Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.270025 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 11.242656 0.000000 1.000000 0.000000 IC 11.242656 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 44951.92 MHz ( 1.499435 cm-1) @ Nuclear repulsion energy : 18.750000000000 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 0.32725432 0.83179745 2.77457765 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 28697 ( 26.5% ) HERMIT - Megabytes written: 0.330 Total CPU time used in HERMIT: 0.09 seconds Total wall time used in HERMIT: 0.05 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.384734 -7.704324 -1.728805 -0.799965 -0.393984 -0.173288 Huckel EWMO eigenvalues for symmetry : 2 -0.769184 -0.270716 Huckel EWMO eigenvalues for symmetry : 3 -0.769184 -0.270716 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:38:31 2019 Host name : nazare079.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -123.955172853 1.50D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.998310 @ MULPOP B 0.30; F -0.30; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.096757324 3.29D-01 -1.42D-01 5 1 1 0 Virial theorem: -V/T = 2.000989 @ MULPOP B 0.11; F -0.11; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -124.107211577 1.05D-01 -1.05D-02 5 1 1 0 Virial theorem: -V/T = 1.999838 @ MULPOP B 0.12; F -0.12; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -124.108257102 4.29D-02 -1.05D-03 5 1 1 0 Virial theorem: -V/T = 2.001031 @ MULPOP B 0.10; F -0.10; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -124.108365742 1.24D-02 -1.09D-04 5 1 1 0 Virial theorem: -V/T = 2.000438 @ MULPOP B 0.11; F -0.11; ----------------------------------------------------------------------------- @ 6 -124.108381774 1.89D-03 -1.60D-05 5 1 1 0 Virial theorem: -V/T = 2.000502 @ MULPOP B 0.11; F -0.11; ----------------------------------------------------------------------------- @ 7 -124.108382162 1.92D-04 -3.87D-07 5 1 1 0 Virial theorem: -V/T = 2.000512 @ MULPOP B 0.11; F -0.11; ----------------------------------------------------------------------------- @ 8 -124.108382169 2.97D-05 -7.17D-09 5 1 1 0 Virial theorem: -V/T = 2.000511 @ MULPOP B 0.11; F -0.11; ----------------------------------------------------------------------------- @ 9 -124.108382169 3.18D-06 -1.29D-10 5 1 1 0 Virial theorem: -V/T = 2.000511 @ MULPOP B 0.11; F -0.11; ----------------------------------------------------------------------------- @ 10 -124.108382169 3.98D-07 -1.48D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -124.108382169174 3.98D-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 -26.38146179 -7.72003314 -1.69981689 -0.85104483 -0.40343318 0.24089369 0.44959616 0.71569093 0.88099956 1.16645314 1.67691212 1.69346033 2.29389340 3.91603494 4.47912353 8.05543422 2 B1 -0.73944118 0.10351619 0.47341689 1.02990782 1.52657202 4.10044928 3 B2 -0.73944118 0.10351619 0.47341689 1.02990782 1.52657202 4.10044928 4 A2 0.88099956 3.91603494 E(LUMO) : 0.10351619 au (symmetry 3) - E(HOMO) : -0.40343318 au (symmetry 1) ------------------------------------------ gap : 0.50694937 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.030 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.108382169174 @ Nuclear repulsion: 18.750000000000 @ Electronic energy: -142.858382169174 @ Final gradient norm: 0.000000398210 Date and time (Linux) : Wed Oct 9 15:38:31 2019 Host name : nazare079.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :s 0.0003 1.0015 -0.0190 -0.0006 -0.0114 -0.0935 -0.5717 2 B :s 0.0009 0.0093 0.2010 -0.4913 0.7450 -0.2120 -2.5026 3 B :s -0.0001 -0.0019 -0.0934 0.2506 0.1853 0.9443 3.3756 4 B :pz 0.0007 0.0101 0.1873 -0.3496 -0.5318 0.1777 0.6867 5 B :pz 0.0000 -0.0050 -0.0879 0.2005 0.1201 1.0953 -0.7488 6 B :dxx -0.0000 -0.0016 -0.0122 0.0141 0.0093 -0.0212 -0.1806 7 B :dyy -0.0000 -0.0016 -0.0122 0.0141 0.0093 -0.0212 -0.1806 8 B :dzz 0.0001 0.0010 0.0244 -0.0389 -0.0330 0.0015 -0.1887 9 F :s 1.0006 0.0003 -0.0018 -0.0012 -0.0023 0.0347 0.0043 10 F :s 0.0041 0.0030 0.9406 0.2363 -0.0986 -0.1953 -0.0227 11 F :s -0.0025 -0.0083 -0.0802 0.1599 0.0009 -0.7758 -0.0606 12 F :pz -0.0012 -0.0024 -0.1177 0.8682 0.2229 0.0856 -0.0934 13 F :pz 0.0013 0.0046 0.0419 -0.0863 -0.0151 0.0871 0.0053 14 F :dxx -0.0006 0.0002 -0.0005 0.0016 0.0014 0.0173 0.0032 15 F :dyy -0.0006 0.0002 -0.0005 0.0016 0.0014 0.0173 0.0032 16 F :dzz -0.0006 0.0006 0.0097 -0.0171 -0.0041 0.0104 0.0053 Orbital 8 9 10 11 12 13 14 1 B :s -0.2306 -0.0000 -0.5799 -0.0327 -0.2200 0.4262 0.0000 2 B :s -1.2017 -0.0000 -2.7641 -1.5473 0.4290 1.1696 0.0000 3 B :s 1.3577 0.0000 1.3755 -0.3846 1.0594 -0.4814 -0.0000 4 B :pz -1.2140 -0.0000 -1.9384 0.9382 -0.2886 1.6548 -0.0000 5 B :pz 1.2461 0.0000 0.9415 -0.2603 0.4489 -0.2247 0.0000 6 B :dxx -0.2140 0.4990 0.3629 0.4376 -0.5741 0.0689 0.0490 7 B :dyy -0.2140 -0.4990 0.3629 0.4376 -0.5741 0.0689 -0.0490 8 B :dzz 0.3303 -0.0000 -0.5100 1.1646 -0.1680 0.5449 -0.0000 9 F :s 0.0503 0.0000 0.0375 -0.0717 0.0921 0.7397 0.0000 10 F :s 0.2960 0.0000 0.4883 -0.3884 0.3759 2.8766 0.0000 11 F :s -0.6341 -0.0000 0.9277 -0.6199 -0.6978 -5.3194 -0.0000 12 F :pz -0.5761 -0.0000 0.1721 0.6891 1.1236 -0.0898 -0.0000 13 F :pz 0.1758 0.0000 -1.5186 -0.2374 -1.5575 1.2095 -0.0000 14 F :dxx 0.0199 0.0122 0.0260 -0.0067 0.0252 0.1029 -0.5012 15 F :dyy 0.0199 -0.0122 0.0260 -0.0067 0.0252 0.1029 0.5012 16 F :dzz -0.0087 -0.0000 -0.0227 -0.0460 0.0220 0.2440 -0.0000 Orbital 15 1 B :s -0.4371 2 B :s -1.8569 3 B :s 0.9909 4 B :pz -1.4763 5 B :pz 0.6503 6 B :dxx 0.1080 7 B :dyy 0.1080 8 B :dzz -0.2527 9 F :s -0.2835 10 F :s -1.1081 11 F :s 2.1906 12 F :pz 0.0870 13 F :pz -0.9524 14 F :dxx -0.3059 15 F :dyy -0.3059 16 F :dzz 0.6054 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :px -0.2061 -0.6193 1.7027 0.0749 -0.2428 0.2828 2 B :px 0.0540 -0.4783 -1.7597 0.1133 -0.2059 -0.0940 3 B :dxz -0.0490 -0.0055 0.0039 1.1358 -0.4318 0.3363 4 F :px -0.9277 0.3093 -0.0994 -0.3884 -1.3047 0.1102 5 F :px -0.0008 0.1284 0.0296 -0.1943 1.9742 -0.3473 6 F :dxz 0.0180 0.0064 -0.0219 -0.0281 0.0472 1.0296 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :py -0.2061 -0.6193 1.7027 0.0749 -0.2428 0.2828 2 B :py 0.0540 -0.4783 -1.7597 0.1133 -0.2059 -0.0940 3 B :dyz -0.0490 -0.0055 0.0039 1.1358 -0.4318 0.3363 4 F :py -0.9277 0.3093 -0.0994 -0.3884 -1.3047 0.1102 5 F :py -0.0008 0.1284 0.0296 -0.1943 1.9742 -0.3473 6 F :dyz 0.0180 0.0064 -0.0219 -0.0281 0.0472 1.0296 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 B :dxy -0.9979 -0.0979 2 F :dxy -0.0243 1.0024 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 15:38:31 2019 Host name : nazare079.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3815 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.7200 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster MP2 energy : -124.3618825934884313 Iter. 1: Coupled cluster CC2 energy : -124.3615328620760181 Iter. 2: Coupled cluster CC2 energy : -124.3654944492075742 Iter. 3: Coupled cluster CC2 energy : -124.3670090382994857 Iter. 4: Coupled cluster CC2 energy : -124.3670201208691140 Iter. 5: Coupled cluster CC2 energy : -124.3670119951176076 Iter. 6: Coupled cluster CC2 energy : -124.3670142403114625 Iter. 7: Coupled cluster CC2 energy : -124.3670146799914136 Iter. 8: Coupled cluster CC2 energy : -124.3670144167023466 Iter. 9: Coupled cluster CC2 energy : -124.3670144080088704 CC2 energy converged to within 0.10D-07 is -124.367014408009 Final 2-norm of the CC vector function: 1.24944512D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1083821692 Total MP2 energy: -124.3618825935 Total CC2 energy: -124.3670144080 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1937 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 39 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 0.3946237913 10.7382596048 2 0.4388098327 11.9406229523 3 0.4920913925 13.3904879473 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.972390616659936 @@ 1 2 -123.928204575322795 @@ 1 3 -123.874923015524558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3194 % Double Excitation Contribution : 2.6806 % ||T1||/||T2|| : 6.0253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.952614 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.038589 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.086861 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.037844 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.037844 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.034598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.197301 Printed all double excitations greater than 0.032745 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1301 % Double Excitation Contribution : 4.8699 % ||T1||/||T2|| : 4.4198 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | -0.673667 | | 3 3 | 1 1 | 39 | | 0.673667 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 2 | 34 14 | 575 | 0.044984 | | 3 1 3 1 | 1 3 1 2 | 39 14 | 755 | -0.044984 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.084621 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.084621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.195069 Printed all double excitations greater than 0.044136 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1046 % Double Excitation Contribution : 6.8954 % ||T1||/||T2|| : 3.6746 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | -0.209960 | | 2 2 | 1 1 | 34 | | 0.638647 | | 3 3 | 1 1 | 39 | | 0.638647 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.085818 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.142571 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.085818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.192981 Printed all double excitations greater than 0.052518 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 39 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 0.3460881963 9.4175388797 2 0.4110277416 11.1846337982 3 0.4259578313 11.5909022041 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.020926211723335 @@ 1 2 -123.955986666389478 @@ 1 3 -123.941056576732151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4925 % Double Excitation Contribution (+/-): 0.1423 % / 0.3652 % ||T1||/||T2|| : 14.0021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.967931 | | 1 1 | 3 3 | 25 | | -0.210930 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.028502 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.017315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.199492 Printed all double excitations greater than 0.014247 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3730 % Double Excitation Contribution (+/-): 0.8408 % / 0.7863 % ||T1||/||T2|| : 7.7758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.677345 | | 3 3 | 1 1 | 39 | | 0.677345 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.061140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.198366 Printed all double excitations greater than 0.025511 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2053 % Double Excitation Contribution (+/-): 0.4765 % / 1.3182 % ||T1||/||T2|| : 7.3973 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.682307 | | 3 3 | 1 1 | 39 | | -0.682307 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.069881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.198197 Printed all double excitations greater than 0.026793 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2468395187 6.7168449824 2 0.5360947307 14.5878796902 3 0.5546372548 15.0924474386 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.120174889277749 @@ 2 2 -123.830919677302674 @@ 2 3 -123.812377153170772 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5240 % Double Excitation Contribution : 2.4760 % ||T1||/||T2|| : 6.2759 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.964164 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.052501 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.037977 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.053049 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.046240 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.045835 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.046240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.197508 Printed all double excitations greater than 0.031471 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2762 % Double Excitation Contribution : 3.7238 % ||T1||/||T2|| : 5.0847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | -0.442873 | | 2 1 | 1 3 | 11 | | 0.198641 | | 2 1 | 2 3 | 12 | | 0.843760 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.040276 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.122113 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.044959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.196241 Printed all double excitations greater than 0.038594 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9456 % Double Excitation Contribution : 5.0544 % ||T1||/||T2|| : 4.3341 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.820167 | | 2 1 | 2 3 | 12 | | 0.486100 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 9 1 1 | 5 9 | 229 | -0.067148 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.084095 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.050495 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.093965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.194880 Printed all double excitations greater than 0.044964 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1290063323 3.5104408745 2 0.5113784668 13.9153159364 3 0.5263022021 14.3214114321 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.238008075681236 @@ 2 2 -123.855635941224193 @@ 2 3 -123.840712205901568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7310 % Double Excitation Contribution (+/-): 0.0582 % / 0.2108 % ||T1||/||T2|| : 19.2536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.959288 | | 2 1 | 2 3 | 12 | | -0.270622 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.017992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.199731 Printed all double excitations greater than 0.010374 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2652 % Double Excitation Contribution (+/-): 0.2290 % / 0.5058 % ||T1||/||T2|| : 11.6228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.497107 | | 2 1 | 1 3 | 11 | | 0.227524 | | 2 1 | 2 3 | 12 | | 0.821735 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | 0.019276 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.024021 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.027028 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.025813 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.017892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199264 Printed all double excitations greater than 0.017144 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4632 % Double Excitation Contribution (+/-): 0.4411 % / 1.0956 % ||T1||/||T2|| : 8.0044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.803293 | | 2 1 | 2 2 | 7 | | -0.200273 | | 2 1 | 2 3 | 12 | | -0.520132 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | 0.026922 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.034776 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.038471 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.037561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198457 Printed all double excitations greater than 0.024793 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2468395187 6.7168449824 2 0.5360947307 14.5878796902 3 0.5546372548 15.0924474386 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.120174889277749 @@ 3 2 -123.830919677302674 @@ 3 3 -123.812377153170772 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5240 % Double Excitation Contribution : 2.4760 % ||T1||/||T2|| : 6.2759 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.964164 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.052501 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.037977 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.053049 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.046240 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.045835 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.046240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.197508 Printed all double excitations greater than 0.031471 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2762 % Double Excitation Contribution : 3.7238 % ||T1||/||T2|| : 5.0847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | -0.442873 | | 3 1 | 1 3 | 11 | | 0.198641 | | 3 1 | 2 3 | 12 | | 0.843760 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.044959 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.122113 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.040276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.196241 Printed all double excitations greater than 0.038594 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9456 % Double Excitation Contribution : 5.0544 % ||T1||/||T2|| : 4.3341 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.820167 | | 3 1 | 2 3 | 12 | | 0.486100 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 9 1 1 | 5 9 | 229 | -0.067148 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.093965 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.050495 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.084095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.194880 Printed all double excitations greater than 0.044964 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1290063323 3.5104408745 2 0.5113784668 13.9153159364 3 0.5263022021 14.3214114321 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.238008075681236 @@ 3 2 -123.855635941224193 @@ 3 3 -123.840712205901568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7310 % Double Excitation Contribution (+/-): 0.0582 % / 0.2108 % ||T1||/||T2|| : 19.2536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.959288 | | 3 1 | 2 3 | 12 | | -0.270622 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.017992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.199731 Printed all double excitations greater than 0.010374 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2652 % Double Excitation Contribution (+/-): 0.2290 % / 0.5058 % ||T1||/||T2|| : 11.6228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.497107 | | 3 1 | 1 3 | 11 | | 0.227524 | | 3 1 | 2 3 | 12 | | 0.821735 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | 0.019276 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.025813 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.027028 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.017892 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.024021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199264 Printed all double excitations greater than 0.017144 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4632 % Double Excitation Contribution (+/-): 0.4411 % / 1.0956 % ||T1||/||T2|| : 8.0044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.803293 | | 3 1 | 2 2 | 7 | | -0.200273 | | 3 1 | 2 3 | 12 | | -0.520132 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | 0.026922 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.037561 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.038471 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.034776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198457 Printed all double excitations greater than 0.024793 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.307 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4385745458 11.9342204695 2 0.4388110623 11.9406564114 3 0.7979253957 21.7126545141 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.928439862244190 @@ 4 2 -123.928203345725294 @@ 4 3 -123.569089012278297 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3018 % Double Excitation Contribution : 5.6982 % ||T1||/||T2|| : 4.0681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.670313 | | 3 2 | 1 1 | 7 | | -0.670313 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.076831 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.076831 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.076831 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.076831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.194218 Printed all double excitations greater than 0.047742 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6567 % Double Excitation Contribution : 6.3433 % ||T1||/||T2|| : 3.8425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.668429 | | 3 2 | 1 1 | 7 | | 0.668429 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.087656 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.080262 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.080262 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.087656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.193553 Printed all double excitations greater than 0.050372 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8261 % Double Excitation Contribution : 7.1739 % ||T1||/||T2|| : 3.5971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 13 | | 0.665653 | | 3 2 | 2 1 | 8 | | 0.665653 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | -0.081422 | | 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | -0.087999 | | 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | -0.081422 | | 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | -0.087999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.192693 Printed all double excitations greater than 0.053568 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4259622632 11.5910228034 2 0.4370995339 11.8940833553 3 0.7983365531 21.7238426764 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.941052144790390 @@ 4 2 -123.929914874097321 @@ 4 3 -123.568677854865712 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2055 % Double Excitation Contribution (+/-): 0.4764 % / 1.3181 % ||T1||/||T2|| : 7.3976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.682310 | | 3 2 | 1 1 | 7 | | 0.682310 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.036822 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.033058 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.033058 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.036822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.198197 Printed all double excitations greater than 0.026792 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9763 % Double Excitation Contribution (+/-): 0.5003 % / 1.5234 % ||T1||/||T2|| : 6.9580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.683341 | | 3 2 | 1 1 | 7 | | 0.683341 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.042893 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.035320 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.035320 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.042893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.197966 Printed all double excitations greater than 0.028451 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5448 % Double Excitation Contribution (+/-): 0.6847 % / 1.7705 % ||T1||/||T2|| : 6.3031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 13 | | 0.681205 | | 3 2 | 2 1 | 8 | | 0.681205 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | 0.040614 | | 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | 0.033379 | | 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | 0.043983 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | -0.033379 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | 0.040614 | | 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | 0.043983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.197530 Printed all double excitations greater than 0.031338 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -124.3670144080088704 Iter. 1: Coupled cluster CCSD energy : -124.3682023296787236 Iter. 2: Coupled cluster CCSD energy : -124.3764576414085070 Iter. 3: Coupled cluster CCSD energy : -124.3776876793775443 Iter. 4: Coupled cluster CCSD energy : -124.3774515449544396 Iter. 5: Coupled cluster CCSD energy : -124.3774501040142013 Iter. 6: Coupled cluster CCSD energy : -124.3774159238691368 Iter. 7: Coupled cluster CCSD energy : -124.3774127512086949 Iter. 8: Coupled cluster CCSD energy : -124.3774121427988888 Iter. 9: Coupled cluster CCSD energy : -124.3774122298032410 Iter. 10: Coupled cluster CCSD energy : -124.3774120719828176 Iter. 11: Coupled cluster CCSD energy : -124.3774120798805569 CCSD energy converged to within 0.10D-07 is -124.377412079881 Final 2-norm of the CC vector function: 7.49256626D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1083821692 Total RSTAR energy: -124.3670144080 Total CCSD energy: -124.3774120799 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1937 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3982936531 10.8381216230 2 0.4261952907 11.5973638045 3 0.4786559645 13.0248913549 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.979118426777873 @@ 1 2 -123.951216789153392 @@ 1 3 -123.898756115361621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9461 % Double Excitation Contribution : 5.0539 % ||T1||/||T2|| : 4.3344 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.952277 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.055999 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.122420 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | 0.063759 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.049946 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.049946 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.049126 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.049126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.194881 Printed all double excitations greater than 0.044962 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.8557 % Double Excitation Contribution : 30.1443 % ||T1||/||T2|| : 1.5223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | -0.568708 | | 3 3 | 1 1 | 39 | | 0.568708 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.309435 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.177833 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.309435 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.177833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.167159 Printed all double excitations greater than 0.109808 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.2004 % Double Excitation Contribution : 50.7996 % ||T1||/||T2|| : 0.9841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 26 | | -0.189464 | | 2 2 | 1 1 | 34 | | -0.465330 | | 3 3 | 1 1 | 39 | | 0.465330 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.420383 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.238264 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.420383 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.238264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.140286 Printed all double excitations greater than 0.142548 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3530730830 9.6076073145 2 0.4140649371 11.2672800905 3 0.4310426556 11.7292673113 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.024338996923291 @@ 1 2 -123.963347142811003 @@ 1 3 -123.946369424322640 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0723 % Double Excitation Contribution (+/-): 0.1709 % / 0.7569 % ||T1||/||T2|| : 10.3339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.968441 | | 1 1 | 3 3 | 25 | | -0.208004 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.040425 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.030073 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.021227 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.021227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199070 Printed all double excitations greater than 0.019264 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2312 % Double Excitation Contribution (+/-): 0.7234 % / 1.0455 % ||T1||/||T2|| : 7.4521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.676297 | | 3 3 | 1 1 | 39 | | 0.676297 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.046468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.198223 Printed all double excitations greater than 0.026599 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1108 % Double Excitation Contribution (+/-): 0.4609 % / 1.4283 % ||T1||/||T2|| : 7.2064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.680306 | | 3 3 | 1 1 | 39 | | -0.680306 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.056943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.198102 Printed all double excitations greater than 0.027490 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2472623441 6.7283506462 2 0.5266611069 14.3311777282 3 0.5604669687 15.2510820222 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.130149735771170 @@ 2 2 -123.850750972986049 @@ 2 3 -123.816945111183500 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0984 % Double Excitation Contribution : 4.9016 % ||T1||/||T2|| : 4.4047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.951406 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.096521 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.047561 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.092732 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.063882 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.060728 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.063882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.195037 Printed all double excitations greater than 0.044279 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2311 % Double Excitation Contribution : 11.7689 % ||T1||/||T2|| : 2.7381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | -0.261836 | | 2 1 | 2 3 | 12 | | 0.879778 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.283105 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.069476 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.083143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.187863 Printed all double excitations greater than 0.068612 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4023 % Double Excitation Contribution : 9.5977 % ||T1||/||T2|| : 3.0691 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.874615 | | 2 1 | 2 3 | 12 | | 0.267839 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 9 1 1 | 5 9 | 229 | -0.063431 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.062467 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.105284 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.071645 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.125534 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.064275 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.065452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9407 Printed all single excitations greater than 0.190160 Printed all double excitations greater than 0.061960 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1370486795 3.7292842729 2 0.5186479010 14.1131273026 3 0.5321208280 14.4797442967 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.240363400396035 @@ 2 2 -123.858764178924645 @@ 2 3 -123.845291251886550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5206 % Double Excitation Contribution (+/-): 0.0612 % / 0.4183 % ||T1||/||T2|| : 14.4075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.958233 | | 2 1 | 2 3 | 12 | | -0.270817 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.021004 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.025881 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.019864 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.014261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.199520 Printed all double excitations greater than 0.013848 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0026 % Double Excitation Contribution (+/-): 0.1859 % / 0.8115 % ||T1||/||T2|| : 9.9630 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.391336 | | 2 1 | 1 3 | 11 | | 0.241699 | | 2 1 | 2 3 | 12 | | 0.874576 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 5 1 2 | 22 16 | (+) 442 | -0.021266 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.028437 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.034101 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.032030 | | 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | -0.024454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.199000 Printed all double excitations greater than 0.019974 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8346 % Double Excitation Contribution (+/-): 0.4271 % / 1.7383 % ||T1||/||T2|| : 6.7217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.867365 | | 2 1 | 2 2 | 7 | | -0.224591 | | 2 1 | 2 3 | 12 | | -0.392237 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.029432 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.030337 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.031696 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.042276 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.032325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.197823 Printed all double excitations greater than 0.029430 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2472623441 6.7283506462 2 0.5266611069 14.3311777282 3 0.5604669687 15.2510820222 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.130149735771170 @@ 3 2 -123.850750972986049 @@ 3 3 -123.816945111183500 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0984 % Double Excitation Contribution : 4.9016 % ||T1||/||T2|| : 4.4047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.951406 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.096521 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.047561 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.092732 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.063882 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.060728 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.063882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.195037 Printed all double excitations greater than 0.044279 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2311 % Double Excitation Contribution : 11.7689 % ||T1||/||T2|| : 2.7381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | -0.261836 | | 3 1 | 2 3 | 12 | | 0.879778 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.283105 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.069476 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.083143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.187863 Printed all double excitations greater than 0.068612 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4023 % Double Excitation Contribution : 9.5977 % ||T1||/||T2|| : 3.0691 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.874615 | | 3 1 | 2 3 | 12 | | 0.267839 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 9 1 1 | 5 9 | 229 | -0.063431 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.071645 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.105284 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.064275 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.062467 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.125534 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.065452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9407 Printed all single excitations greater than 0.190160 Printed all double excitations greater than 0.061960 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1370486795 3.7292842729 2 0.5186479010 14.1131273026 3 0.5321208280 14.4797442967 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.240363400396021 @@ 3 2 -123.858764178924645 @@ 3 3 -123.845291251886550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5206 % Double Excitation Contribution (+/-): 0.0612 % / 0.4183 % ||T1||/||T2|| : 14.4075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.958233 | | 3 1 | 2 3 | 12 | | -0.270817 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.021004 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.025881 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.019864 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.014261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.199520 Printed all double excitations greater than 0.013848 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0026 % Double Excitation Contribution (+/-): 0.1859 % / 0.8115 % ||T1||/||T2|| : 9.9630 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.391336 | | 3 1 | 1 3 | 11 | | 0.241699 | | 3 1 | 2 3 | 12 | | 0.874576 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 5 1 2 | 22 16 | (+) 442 | -0.021266 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.028437 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.034101 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.032030 | | 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | -0.024454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.199000 Printed all double excitations greater than 0.019974 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8346 % Double Excitation Contribution (+/-): 0.4271 % / 1.7383 % ||T1||/||T2|| : 6.7217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.867365 | | 3 1 | 2 2 | 7 | | -0.224591 | | 3 1 | 2 3 | 12 | | -0.392237 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.029432 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.031696 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.042276 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.030337 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.032325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.197823 Printed all double excitations greater than 0.029430 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4261954296 11.5973675840 2 0.4451948447 12.1143679669 3 0.4786558290 13.0248876674 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.951216650258189 @@ 4 2 -123.932217235201435 @@ 4 3 -123.898756250876843 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.2063 % Double Excitation Contribution : 41.7937 % ||T1||/||T2|| : 1.1801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.519126 | | 3 2 | 1 1 | 7 | | 0.519126 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.564918 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.162330 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.162330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.152586 Printed all double excitations greater than 0.129296 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0172 % Double Excitation Contribution : 5.9828 % ||T1||/||T2|| : 3.9642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.667772 | | 3 2 | 1 1 | 7 | | -0.667772 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.065384 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.065384 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.065384 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.065384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.193925 Printed all double excitations greater than 0.048920 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.1986 % Double Excitation Contribution : 63.8014 % ||T1||/||T2|| : 0.7532 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.399138 | | 3 2 | 1 1 | 7 | | 0.399138 | | 4 1 | 1 3 | 5 | | -0.162516 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.721176 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.204374 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.204374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.120331 Printed all double excitations greater than 0.159752 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4150541235 11.2941972219 2 0.4310408774 11.7292189247 3 0.4649713833 12.6525149571 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.962357956400467 @@ 4 2 -123.946371202496948 @@ 4 3 -123.912440696600854 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.4660 % Double Excitation Contribution (+/-): 0.7241 % / 26.8100 % ||T1||/||T2|| : 1.6223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.586346 | | 3 2 | 1 1 | 7 | | 0.586346 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.462434 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.137853 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.137853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.170254 Printed all double excitations greater than 0.104946 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1107 % Double Excitation Contribution (+/-): 0.4609 % / 1.4284 % ||T1||/||T2|| : 7.2061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.680309 | | 3 2 | 1 1 | 7 | | 0.680309 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.031507 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.031507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.198102 Printed all double excitations greater than 0.027491 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.6542 % Double Excitation Contribution (+/-): 0.5398 % / 17.8060 % ||T1||/||T2|| : 2.1097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.622214 | | 3 2 | 1 1 | 7 | | 0.622214 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.368881 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.109514 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.109514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.180725 Printed all double excitations greater than 0.085664 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -124.3774120798805569 Iter. 1: Coupled cluster CC3 energy : -124.3843945841837524 Iter. 2: Coupled cluster CC3 energy : -124.3839735031073133 Iter. 3: Coupled cluster CC3 energy : -124.3844335900090812 Iter. 4: Coupled cluster CC3 energy : -124.3845195294698414 Iter. 5: Coupled cluster CC3 energy : -124.3845207423341890 Iter. 6: Coupled cluster CC3 energy : -124.3845193911239591 Iter. 7: Coupled cluster CC3 energy : -124.3845196012925527 Iter. 8: Coupled cluster CC3 energy : -124.3845195248573958 Iter. 9: Coupled cluster CC3 energy : -124.3845195281277114 CC3 energy converged to within 0.10D-07 is -124.384519528128 Final 2-norm of the CC vector function: 8.08655900D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1083821692 Total RSTAR energy: -124.3774120799 Total CC3 energy: -124.3845195281 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1937 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.478656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3905434309 10.6272273494 2 0.4119493917 11.2097131725 3 0.4618768660 12.5683088578 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.993976097210350 @@ 1 2 -123.972570136430491 @@ 1 3 -123.922642662149855 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7480 % Double Excitation Contribution : 6.2520 % ||T1||/||T2|| : 3.8723 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.948613 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.060362 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.125027 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | 0.064381 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.063669 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.063669 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.062064 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.062064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.193647 Printed all double excitations greater than 0.050008 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.9109 % Double Excitation Contribution : 53.0891 % ||T1||/||T2|| : 0.9400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 26 | | 0.169165 | | 2 2 | 1 1 | 34 | | -0.456680 | | 3 3 | 1 1 | 39 | | 0.456680 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.428874 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.237758 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.428874 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.237758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.136983 Printed all double excitations greater than 0.145725 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.7255 % Double Excitation Contribution : 30.2745 % ||T1||/||T2|| : 1.5176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | -0.568161 | | 3 3 | 1 1 | 39 | | 0.568161 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.297280 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.161695 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.297280 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.161695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9352 Printed all single excitations greater than 0.167004 Printed all double excitations greater than 0.110045 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= 0.461877 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390625 10.629446 2 0.412090 11.213545 3 0.461965 12.570709 Converged root to diff. -0.000088 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.922554469869780 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7532 % Double Excitation Contribution : 6.2468 % ||T1||/||T2|| : 3.8740 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.948620 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.060347 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.125009 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | 0.064382 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.063612 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.063612 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.062047 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.062047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.193652 Printed all double excitations greater than 0.049987 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.0509 % Double Excitation Contribution : 52.9491 % ||T1||/||T2|| : 0.9427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 26 | | 0.169010 | | 2 2 | 1 1 | 34 | | -0.457433 | | 3 3 | 1 1 | 39 | | 0.457433 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.428232 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.237488 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.428232 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.237488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.137187 Printed all double excitations greater than 0.145532 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.6376 % Double Excitation Contribution : 30.3624 % ||T1||/||T2|| : 1.5144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | -0.567765 | | 3 3 | 1 1 | 39 | | 0.567765 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.297981 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.162151 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.297981 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.162151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9354 Printed all single excitations greater than 0.166898 Printed all double excitations greater than 0.110204 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= 0.412090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390874 10.636236 2 0.412484 11.224260 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= 0.412484 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390873 10.636194 2 0.412482 11.224209 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -123.972037415078603 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7794 % Double Excitation Contribution : 6.2206 % ||T1||/||T2|| : 3.8827 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.948721 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.060284 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.124992 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | 0.064395 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.063213 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.063213 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.061916 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.061916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.193679 Printed all double excitations greater than 0.049882 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.4481 % Double Excitation Contribution : 52.5519 % ||T1||/||T2|| : 0.9502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 26 | | 0.168579 | | 2 2 | 1 1 | 34 | | -0.459572 | | 3 3 | 1 1 | 39 | | 0.459572 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.426441 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.236699 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.426441 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.236699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.137765 Printed all double excitations greater than 0.144985 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.390873 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390973 10.638919 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.390973 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390973 10.638908 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -123.993546824487950 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7885 % Double Excitation Contribution : 6.2115 % ||T1||/||T2|| : 3.8858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.948757 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.060257 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.124970 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | 0.064406 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.063102 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.063102 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.061861 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.061861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.193689 Printed all double excitations greater than 0.049846 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.431043 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3461019614 9.4179134463 2 0.4154470385 11.3048889842 3 0.4310293730 11.7289058745 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.038417566771486 @@ 1 2 -123.969072489602979 @@ 1 3 -123.953490155126460 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8318 % Double Excitation Contribution (+/-): 0.2244 % / 0.9439 % ||T1||/||T2|| : 9.1978 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.969341 | | 1 1 | 3 3 | 25 | | -0.203714 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.041178 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.030670 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.027462 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.027462 | | 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.024272 | | 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.024272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198828 Printed all double excitations greater than 0.021617 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4177 % Double Excitation Contribution (+/-): 1.2218 % / 1.3605 % ||T1||/||T2|| : 6.1421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.673127 | | 3 3 | 1 1 | 39 | | 0.673127 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.034771 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.034771 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.069951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.197401 Printed all double excitations greater than 0.032139 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2009 % Double Excitation Contribution (+/-): 0.6389 % / 2.1603 % ||T1||/||T2|| : 5.8928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.676083 | | 3 3 | 1 1 | 39 | | -0.676083 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.033950 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.033950 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.081813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.197181 Printed all double excitations greater than 0.033461 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= 0.431029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346102 9.417915 2 0.415447 11.304887 3 0.431029 11.728904 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.953490211138316 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8318 % Double Excitation Contribution (+/-): 0.2244 % / 0.9439 % ||T1||/||T2|| : 9.1978 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.969341 | | 1 1 | 3 3 | 25 | | -0.203714 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.041178 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.030670 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.027462 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.027462 | | 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.024272 | | 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.024272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198828 Printed all double excitations greater than 0.021617 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4177 % Double Excitation Contribution (+/-): 1.2218 % / 1.3605 % ||T1||/||T2|| : 6.1421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.673127 | | 3 3 | 1 1 | 39 | | 0.673127 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.034771 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.034771 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.069951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.197401 Printed all double excitations greater than 0.032139 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2009 % Double Excitation Contribution (+/-): 0.6389 % / 2.1603 % ||T1||/||T2|| : 5.8928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.676083 | | 3 3 | 1 1 | 39 | | -0.676083 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.033950 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.033950 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.081813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.197181 Printed all double excitations greater than 0.033461 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= 0.415447 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346153 9.419291 2 0.415450 11.304980 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -123.969069137155245 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8318 % Double Excitation Contribution (+/-): 0.2244 % / 0.9438 % ||T1||/||T2|| : 9.1979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.969337 | | 1 1 | 3 3 | 25 | | -0.203714 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.041177 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.030670 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.027459 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.027459 | | 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.024271 | | 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.024271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198828 Printed all double excitations greater than 0.021617 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4244 % Double Excitation Contribution (+/-): 1.2170 % / 1.3586 % ||T1||/||T2|| : 6.1503 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.673146 | | 3 3 | 1 1 | 39 | | 0.673146 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.034713 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.034713 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.069735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.197408 Printed all double excitations greater than 0.032097 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.346153 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346467 9.427836 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.346467 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346466 9.427810 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.038053870021159 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8405 % Double Excitation Contribution (+/-): 0.2220 % / 0.9375 % ||T1||/||T2|| : 9.2327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.969339 | | 1 1 | 3 3 | 25 | | -0.203872 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.041154 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.030661 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.027242 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.027242 | | 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.024136 | | 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.024136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198837 Printed all double excitations greater than 0.021536 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.560467 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2443564727 6.6492778621 2 0.5214480599 14.1893235030 3 0.5514712508 15.0062960869 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.140163055454749 @@ 2 2 -123.863071468244868 @@ 2 3 -123.833048277303789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5095 % Double Excitation Contribution : 5.4905 % ||T1||/||T2|| : 4.1489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.950411 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.103531 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.050131 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.096150 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.063891 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.060664 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.063891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.194432 Printed all double excitations greater than 0.046863 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.1725 % Double Excitation Contribution : 15.8275 % ||T1||/||T2|| : 2.3061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | -0.339862 | | 2 1 | 2 3 | 12 | | 0.831116 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.281999 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.152578 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.082109 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.084331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.183491 Printed all double excitations greater than 0.079568 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.1382 % Double Excitation Contribution : 19.8618 % ||T1||/||T2|| : 2.0087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.774624 | | 2 1 | 2 3 | 12 | | 0.385510 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.118682 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.114943 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.089234 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.238428 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.129384 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.134836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9358 Printed all single excitations greater than 0.179040 Printed all double excitations greater than 0.089133 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= 0.551471 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244381 6.649940 2 0.521484 14.190290 3 0.551530 15.007897 Converged root to diff. -0.000059 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.832989442593671 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5108 % Double Excitation Contribution : 5.4892 % ||T1||/||T2|| : 4.1494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.950410 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.103529 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.050130 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.096153 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.063893 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.060664 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.063893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.194433 Printed all double excitations greater than 0.046858 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.1981 % Double Excitation Contribution : 15.8019 % ||T1||/||T2|| : 2.3083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | -0.339350 | | 2 1 | 2 3 | 12 | | 0.831461 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.282093 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.152080 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.081798 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.084400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.183519 Printed all double excitations greater than 0.079503 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 : 80.1923 % Double Excitation Contribution : 19.8077 % ||T1||/||T2|| : 2.0121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.775323 | | 2 1 | 2 3 | 12 | | 0.384729 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.118606 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.114629 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.089183 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.237972 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.129054 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.134606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9358 Printed all single excitations greater than 0.179100 Printed all double excitations greater than 0.089012 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= 0.521484 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244467 6.652277 2 0.521596 14.193362 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= 0.521596 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244466 6.652269 2 0.521596 14.193352 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -123.862923441163701 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5194 % Double Excitation Contribution : 5.4806 % ||T1||/||T2|| : 4.1528 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.950429 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.103448 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.050091 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.096123 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.063888 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.060661 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.063888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.194442 Printed all double excitations greater than 0.046821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.2996 % Double Excitation Contribution : 15.7004 % ||T1||/||T2|| : 2.3172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | -0.338332 | | 2 1 | 2 3 | 12 | | 0.832418 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.282336 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.150351 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.080787 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.084250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.183630 Printed all double excitations greater than 0.079247 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244466 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245152 6.670925 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.245152 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245151 6.670888 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.139368894605056 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5822 % Double Excitation Contribution : 5.4178 % ||T1||/||T2|| : 4.1782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.950550 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.102810 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.049932 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.095927 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.063885 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.060615 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.063885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.194507 Printed all double excitations greater than 0.046553 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.532121 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1363700020 3.7108165202 2 0.5160637211 14.0428081924 3 0.5215193028 14.1912621212 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.248149526088341 @@ 2 2 -123.868455807002817 @@ 2 3 -123.863000225333806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4255 % Double Excitation Contribution (+/-): 0.0761 % / 0.4984 % ||T1||/||T2|| : 13.1551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.959591 | | 2 1 | 2 3 | 12 | | -0.264666 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.023567 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.026804 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.021077 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.016499 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.018991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.199425 Printed all double excitations greater than 0.015160 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4884 % Double Excitation Contribution (+/-): 0.2652 % / 1.2464 % ||T1||/||T2|| : 8.0718 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.345651 | | 2 1 | 1 3 | 11 | | 0.242427 | | 2 1 | 2 3 | 12 | | 0.891549 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 5 1 2 | 22 16 | (+) 442 | -0.025277 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.027472 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.040500 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.037467 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.032764 | | 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | -0.025482 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.031883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198483 Printed all double excitations greater than 0.024590 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3065 % Double Excitation Contribution (+/-): 3.0519 % / 9.6416 % ||T1||/||T2|| : 2.6226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.850046 | | 2 1 | 2 2 | 7 | | -0.221491 | | 2 1 | 2 3 | 12 | | -0.306141 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.146468 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.162964 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.204541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.186876 Printed all double excitations greater than 0.071256 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= 0.521519 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136386 3.711247 2 0.516076 14.043135 3 0.521668 14.195303 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= 0.521668 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136386 3.711242 2 0.516076 14.043132 3 0.521668 14.195301 Converged root to diff. 0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.862851817135279 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4257 % Double Excitation Contribution (+/-): 0.0761 % / 0.4982 % ||T1||/||T2|| : 13.1576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.959585 | | 2 1 | 2 3 | 12 | | -0.264691 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.023569 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.026805 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.021080 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.016481 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.018972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.199425 Printed all double excitations greater than 0.015157 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4970 % Double Excitation Contribution (+/-): 0.2633 % / 1.2397 % ||T1||/||T2|| : 8.0954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.344666 | | 2 1 | 1 3 | 11 | | 0.242445 | | 2 1 | 2 3 | 12 | | 0.892005 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 5 1 2 | 22 16 | (+) 442 | -0.025217 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.027318 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.040484 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.037517 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.032778 | | 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | -0.025496 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.031293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198491 Printed all double excitations greater than 0.024519 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5607 % Double Excitation Contribution (+/-): 2.9864 % / 9.4529 % ||T1||/||T2|| : 2.6531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.850924 | | 2 1 | 2 2 | 7 | | -0.221711 | | 2 1 | 2 3 | 12 | | -0.307537 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.144510 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.161268 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.201888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.187148 Printed all double excitations greater than 0.070539 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= 0.516076 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136392 3.711424 2 0.516079 14.043220 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -123.868440681219951 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4257 % Double Excitation Contribution (+/-): 0.0761 % / 0.4982 % ||T1||/||T2|| : 13.1577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.959583 | | 2 1 | 2 3 | 12 | | -0.264699 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.023569 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.026805 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.021080 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.016481 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.018972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.199425 Printed all double excitations greater than 0.015157 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4970 % Double Excitation Contribution (+/-): 0.2633 % / 1.2397 % ||T1||/||T2|| : 8.0954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.344666 | | 2 1 | 1 3 | 11 | | 0.242454 | | 2 1 | 2 3 | 12 | | 0.892002 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 5 1 2 | 22 16 | (+) 442 | -0.025217 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.027318 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.040484 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.037517 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.032778 | | 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | -0.025496 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.031293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198491 Printed all double excitations greater than 0.024519 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136392 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136938 3.726285 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136938 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136938 3.726272 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.247581552147267 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4384 % Double Excitation Contribution (+/-): 0.0740 % / 0.4876 % ||T1||/||T2|| : 13.3061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.959372 | | 2 1 | 2 3 | 12 | | -0.265629 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.023361 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.026720 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.020986 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.015880 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.018334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.199438 Printed all double excitations greater than 0.014988 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.560467 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2443564727 6.6492778621 2 0.5214480599 14.1893235030 3 0.5514712508 15.0062960869 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.140163055454749 @@ 3 2 -123.863071468244868 @@ 3 3 -123.833048277303789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5095 % Double Excitation Contribution : 5.4905 % ||T1||/||T2|| : 4.1489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.950411 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.103531 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.050131 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.096150 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.063891 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.060664 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.063891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.194432 Printed all double excitations greater than 0.046863 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.1725 % Double Excitation Contribution : 15.8275 % ||T1||/||T2|| : 2.3061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | -0.339862 | | 3 1 | 2 3 | 12 | | 0.831116 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.281999 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.082109 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.152578 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.084331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.183491 Printed all double excitations greater than 0.079568 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.1382 % Double Excitation Contribution : 19.8618 % ||T1||/||T2|| : 2.0087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.774624 | | 3 1 | 2 3 | 12 | | 0.385510 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.089234 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.118682 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.114943 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.129384 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.238428 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.134836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9358 Printed all single excitations greater than 0.179040 Printed all double excitations greater than 0.089133 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= 0.551471 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244381 6.649940 2 0.521484 14.190290 3 0.551530 15.007897 Converged root to diff. -0.000059 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.832989442593686 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5108 % Double Excitation Contribution : 5.4892 % ||T1||/||T2|| : 4.1494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.950410 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.103529 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.050130 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.096153 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.063893 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.060664 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.063893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.194433 Printed all double excitations greater than 0.046858 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.1981 % Double Excitation Contribution : 15.8019 % ||T1||/||T2|| : 2.3083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | -0.339350 | | 3 1 | 2 3 | 12 | | 0.831461 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.282093 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.081798 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.152080 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.084400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.183519 Printed all double excitations greater than 0.079503 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 : 80.1923 % Double Excitation Contribution : 19.8077 % ||T1||/||T2|| : 2.0121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.775323 | | 3 1 | 2 3 | 12 | | 0.384729 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.089183 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.118606 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.114629 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.129054 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.237972 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.134606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9358 Printed all single excitations greater than 0.179100 Printed all double excitations greater than 0.089012 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= 0.521484 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244467 6.652277 2 0.521596 14.193362 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= 0.521596 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244466 6.652269 2 0.521596 14.193352 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -123.862923441163716 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5194 % Double Excitation Contribution : 5.4806 % ||T1||/||T2|| : 4.1528 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.950429 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.103448 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.050091 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.096123 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.063888 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.060661 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.063888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.194442 Printed all double excitations greater than 0.046821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.2996 % Double Excitation Contribution : 15.7004 % ||T1||/||T2|| : 2.3172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | -0.338332 | | 3 1 | 2 3 | 12 | | 0.832418 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.282336 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.080787 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.150351 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.084250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.183630 Printed all double excitations greater than 0.079247 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244466 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245152 6.670925 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.245152 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245151 6.670888 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.139368894605056 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5822 % Double Excitation Contribution : 5.4178 % ||T1||/||T2|| : 4.1782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.950550 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.102810 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.049932 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.095927 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.063885 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.060615 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.063885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.194507 Printed all double excitations greater than 0.046553 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.532121 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1363700020 3.7108165202 2 0.5160637211 14.0428081924 3 0.5215193028 14.1912621212 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.248149526088341 @@ 3 2 -123.868455807002832 @@ 3 3 -123.863000225333806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4255 % Double Excitation Contribution (+/-): 0.0761 % / 0.4984 % ||T1||/||T2|| : 13.1551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.959591 | | 3 1 | 2 3 | 12 | | -0.264666 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.023567 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.026804 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.021077 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.016499 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.018991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.199425 Printed all double excitations greater than 0.015160 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4884 % Double Excitation Contribution (+/-): 0.2652 % / 1.2464 % ||T1||/||T2|| : 8.0718 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.345651 | | 3 1 | 1 3 | 11 | | 0.242427 | | 3 1 | 2 3 | 12 | | 0.891549 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 5 1 2 | 22 16 | (+) 442 | -0.025277 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.027472 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.040500 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.037467 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.032764 | | 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | -0.025482 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.031883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198483 Printed all double excitations greater than 0.024590 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3065 % Double Excitation Contribution (+/-): 3.0519 % / 9.6416 % ||T1||/||T2|| : 2.6226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.850046 | | 3 1 | 2 2 | 7 | | -0.221491 | | 3 1 | 2 3 | 12 | | -0.306141 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.162964 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.146468 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.204541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.186876 Printed all double excitations greater than 0.071256 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= 0.521519 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136386 3.711247 2 0.516076 14.043135 3 0.521668 14.195303 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= 0.521668 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136386 3.711242 2 0.516076 14.043132 3 0.521668 14.195301 Converged root to diff. 0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.862851817135279 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4257 % Double Excitation Contribution (+/-): 0.0761 % / 0.4982 % ||T1||/||T2|| : 13.1576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.959585 | | 3 1 | 2 3 | 12 | | -0.264691 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.023569 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.026805 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.021080 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.016481 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.018972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.199425 Printed all double excitations greater than 0.015157 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4970 % Double Excitation Contribution (+/-): 0.2633 % / 1.2397 % ||T1||/||T2|| : 8.0954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.344666 | | 3 1 | 1 3 | 11 | | 0.242445 | | 3 1 | 2 3 | 12 | | 0.892005 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 5 1 2 | 22 16 | (+) 442 | -0.025217 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.027318 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.040484 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.037517 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.032778 | | 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | -0.025496 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.031293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198491 Printed all double excitations greater than 0.024519 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5607 % Double Excitation Contribution (+/-): 2.9864 % / 9.4529 % ||T1||/||T2|| : 2.6531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.850924 | | 3 1 | 2 2 | 7 | | -0.221711 | | 3 1 | 2 3 | 12 | | -0.307537 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.161268 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.144510 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.201888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.187148 Printed all double excitations greater than 0.070539 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= 0.516076 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136392 3.711424 2 0.516079 14.043220 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -123.868440681219965 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4257 % Double Excitation Contribution (+/-): 0.0761 % / 0.4982 % ||T1||/||T2|| : 13.1577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.959583 | | 3 1 | 2 3 | 12 | | -0.264699 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.023569 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.026805 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.021080 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.016481 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.018972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.199425 Printed all double excitations greater than 0.015157 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4970 % Double Excitation Contribution (+/-): 0.2633 % / 1.2397 % ||T1||/||T2|| : 8.0954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.344666 | | 3 1 | 1 3 | 11 | | 0.242454 | | 3 1 | 2 3 | 12 | | 0.892002 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 5 1 2 | 22 16 | (+) 442 | -0.025217 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.027318 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.040484 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.037517 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.032778 | | 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | -0.025496 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.031293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198491 Printed all double excitations greater than 0.024519 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136392 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136938 3.726285 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136938 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136938 3.726272 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.247581552147281 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4384 % Double Excitation Contribution (+/-): 0.0740 % / 0.4876 % ||T1||/||T2|| : 13.3061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.959372 | | 3 1 | 2 3 | 12 | | -0.265629 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.023361 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.026720 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.020986 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.015880 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.018334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.199438 Printed all double excitations greater than 0.014988 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.478656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4119503024 11.2097379532 2 0.4434027663 12.0656030324 3 0.4618773595 12.5683222860 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.972569225757482 @@ 4 2 -123.941116761870475 @@ 4 3 -123.922642168672169 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.0360 % Double Excitation Contribution : 65.9640 % ||T1||/||T2|| : 0.7183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.388996 | | 3 2 | 1 1 | 7 | | 0.388996 | | 4 1 | 1 3 | 5 | | 0.144090 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.730607 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.202514 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.202514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.116681 Printed all double excitations greater than 0.162436 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0296 % Double Excitation Contribution : 8.9704 % ||T1||/||T2|| : 3.1856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.655890 | | 3 2 | 1 1 | 7 | | -0.655890 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.090432 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.064308 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.090432 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.090432 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.064308 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.090432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.190819 Printed all double excitations greater than 0.059901 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.5330 % Double Excitation Contribution : 41.4670 % ||T1||/||T2|| : 1.1881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.520566 | | 3 2 | 1 1 | 7 | | 0.520566 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.544762 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.148152 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.148152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9395 Printed all single excitations greater than 0.153014 Printed all double excitations greater than 0.128790 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= 0.461877 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412088 11.213492 2 0.443436 12.066512 3 0.461962 12.570628 Converged root to diff. -0.000085 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.922557431178987 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.1624 % Double Excitation Contribution : 65.8376 % ||T1||/||T2|| : 0.7203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.389777 | | 3 2 | 1 1 | 7 | | 0.389777 | | 4 1 | 1 3 | 5 | | 0.144020 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.729826 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.202372 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.202372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.116897 Printed all double excitations greater than 0.162281 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0552 % Double Excitation Contribution : 8.9448 % ||T1||/||T2|| : 3.1906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.655988 | | 3 2 | 1 1 | 7 | | -0.655988 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.090208 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.064215 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.090208 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.090208 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.064215 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.090208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.190846 Printed all double excitations greater than 0.059816 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.4269 % Double Excitation Contribution : 41.5731 % ||T1||/||T2|| : 1.1855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.520061 | | 3 2 | 1 1 | 7 | | 0.520061 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.545833 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.148512 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.148512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9397 Printed all single excitations greater than 0.152875 Printed all double excitations greater than 0.128954 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= 0.443436 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412237 11.217541 2 0.443474 12.067535 Converged root to diff. -0.000038 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.941045762070203 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.2857 % Double Excitation Contribution : 65.7143 % ||T1||/||T2|| : 0.7223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.390541 | | 3 2 | 1 1 | 7 | | 0.390541 | | 4 1 | 1 3 | 5 | | 0.143963 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.729086 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.202229 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.202229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.117108 Printed all double excitations greater than 0.162129 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0840 % Double Excitation Contribution : 8.9160 % ||T1||/||T2|| : 3.1962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.656100 | | 3 2 | 1 1 | 7 | | -0.656100 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.089967 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.064084 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.089967 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.089967 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.064084 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.089967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.190876 Printed all double excitations greater than 0.059719 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.412237 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412484 11.224262 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.412484 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412482 11.224211 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -123.972037334215159 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.5279 % Double Excitation Contribution : 65.4721 % ||T1||/||T2|| : 0.7262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.392038 | | 3 2 | 1 1 | 7 | | 0.392038 | | 4 1 | 1 3 | 5 | | 0.143811 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.727601 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.201928 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.201928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.117521 Printed all double excitations greater than 0.161830 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.464971 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3928967733 10.6912650543 2 0.4309883733 11.7277902167 3 0.4524134233 12.3107954829 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.991622754784146 @@ 4 2 -123.953531154799180 @@ 4 3 -123.932106104838795 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.8961 % Double Excitation Contribution (+/-): 1.5427 % / 55.5611 % ||T1||/||T2|| : 0.8667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.450758 | | 3 2 | 1 1 | 7 | | 0.450758 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.674115 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.195880 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.195880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.130990 Printed all double excitations greater than 0.151134 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1842 % Double Excitation Contribution (+/-): 0.6417 % / 2.1741 % ||T1||/||T2|| : 5.8749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.676010 | | 3 2 | 1 1 | 7 | | 0.676010 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.044435 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.034062 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.037845 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.037845 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.034062 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.044435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.197164 Printed all double excitations greater than 0.033561 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7452 % Double Excitation Contribution (+/-): 0.7164 % / 7.5384 % ||T1||/||T2|| : 3.3338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.658371 | | 3 2 | 1 1 | 7 | | 0.658371 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.201069 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.057999 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.057999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.191567 Printed all double excitations greater than 0.057462 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= 0.452413 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393033 10.694972 2 0.431006 11.728258 3 0.452463 12.312152 Converged root to diff. -0.000050 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.932056244146892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.0209 % Double Excitation Contribution (+/-): 1.5378 % / 55.4412 % ||T1||/||T2|| : 0.8689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.451414 | | 3 2 | 1 1 | 7 | | 0.451414 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.673372 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.195710 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.195710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.131181 Printed all double excitations greater than 0.150969 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1895 % Double Excitation Contribution (+/-): 0.6406 % / 2.1699 % ||T1||/||T2|| : 5.8805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.676030 | | 3 2 | 1 1 | 7 | | 0.676030 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.044356 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.034031 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.037773 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.037773 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.034031 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.044356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.197169 Printed all double excitations greater than 0.033529 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7293 % Double Excitation Contribution (+/-): 0.7156 % / 7.5552 % ||T1||/||T2|| : 3.3303 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.658316 | | 3 2 | 1 1 | 7 | | 0.658316 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.201516 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.058146 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.058146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.191551 Printed all double excitations greater than 0.057518 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= 0.431006 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393262 10.701210 2 0.431022 11.728699 Converged root to diff. -0.000016 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.953497760417733 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.2255 % Double Excitation Contribution (+/-): 1.5282 % / 55.2463 % ||T1||/||T2|| : 0.8726 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.452486 | | 3 2 | 1 1 | 7 | | 0.452486 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.672189 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.195419 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.195419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.131492 Printed all double excitations greater than 0.150698 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2002 % Double Excitation Contribution (+/-): 0.6388 % / 2.1610 % ||T1||/||T2|| : 5.8921 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.676077 | | 3 2 | 1 1 | 7 | | 0.676077 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.044193 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.033950 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.037611 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.037611 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.033950 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.044193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.197180 Printed all double excitations greater than 0.033465 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.393262 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393656 10.711934 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.393656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393654 10.711884 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -123.990865037243864 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.5842 % Double Excitation Contribution (+/-): 1.5128 % / 54.9029 % ||T1||/||T2|| : 0.8790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.454360 | | 3 2 | 1 1 | 7 | | 0.454360 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.670084 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.194907 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.194907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.132037 Printed all double excitations greater than 0.150221 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.1083821692 Total MP2 energy: -124.3618825935 Total CC2 energy: -124.3670144080 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3946238 | 10.73826 | 86609.910 | 97.32 | | ^1A1 | 2 | 0.4388098 | 11.94062 | 96307.625 | 95.13 | | ^1A1 | 3 | 0.4920914 | 13.39049 | 108001.576 | 93.10 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3460882 | 9.41754 | 75957.579 | 99.49 | | ^3A1 | 2 | 0.4110277 | 11.18463 | 90210.161 | 98.37 | | ^3A1 | 3 | 0.4259578 | 11.59090 | 93486.937 | 98.21 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2468395 | 6.71684 | 54175.012 | 97.52 | | ^1B1 | 2 | 0.5360947 | 14.58788 | 117659.192 | 96.28 | | ^1B1 | 3 | 0.5546373 | 15.09245 | 121728.806 | 94.95 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1290063 | 3.51044 | 28313.617 | 99.73 | | ^3B1 | 2 | 0.5113785 | 13.91532 | 112234.599 | 99.27 | | ^3B1 | 3 | 0.5263022 | 14.32141 | 115509.981 | 98.46 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2468395 | 6.71684 | 54175.012 | 97.52 | | ^1B2 | 2 | 0.5360947 | 14.58788 | 117659.192 | 96.28 | | ^1B2 | 3 | 0.5546373 | 15.09245 | 121728.806 | 94.95 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1290063 | 3.51044 | 28313.617 | 99.73 | | ^3B2 | 2 | 0.5113785 | 13.91532 | 112234.599 | 99.27 | | ^3B2 | 3 | 0.5263022 | 14.32141 | 115509.981 | 98.46 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4385745 | 11.93422 | 96255.986 | 94.30 | | ^1A2 | 2 | 0.4388111 | 11.94066 | 96307.895 | 93.66 | | ^1A2 | 3 | 0.7979254 | 21.71265 | 175124.380 | 92.83 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4259623 | 11.59102 | 93487.910 | 98.21 | | ^3A2 | 2 | 0.4370995 | 11.89408 | 95932.258 | 97.98 | | ^3A2 | 3 | 0.7983366 | 21.72384 | 175214.619 | 97.54 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.9723906167 2 ^1A1 -123.9282045753 3 ^1A1 -123.8749230155 1 ^3A1 -124.0209262117 2 ^3A1 -123.9559866664 3 ^3A1 -123.9410565767 1 ^1B1 -124.1201748893 2 ^1B1 -123.8309196773 3 ^1B1 -123.8123771532 1 ^3B1 -124.2380080757 2 ^3B1 -123.8556359412 3 ^3B1 -123.8407122059 1 ^1B2 -124.1201748893 2 ^1B2 -123.8309196773 3 ^1B2 -123.8123771532 1 ^3B2 -124.2380080757 2 ^3B2 -123.8556359412 3 ^3B2 -123.8407122059 1 ^1A2 -123.9284398622 2 ^1A2 -123.9282033457 3 ^1A2 -123.5690890123 1 ^3A2 -123.9410521448 2 ^3A2 -123.9299148741 3 ^3A2 -123.5686778549 Total SCF energy: -124.1083821692 Total RSTAR energy: -124.3670144080 Total CCSD energy: -124.3774120799 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3982937 | 10.83812 | 87415.352 | 94.95 | | ^1A1 | 2 | 0.4261953 | 11.59736 | 93539.053 | 69.86 | | ^1A1 | 3 | 0.4786560 | 13.02489 | 105052.840 | 49.20 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3530731 | 9.60761 | 77490.584 | 99.07 | | ^3A1 | 2 | 0.4140649 | 11.26728 | 90876.749 | 98.23 | | ^3A1 | 3 | 0.4310427 | 11.72927 | 94602.927 | 98.11 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2472623 | 6.72835 | 54267.811 | 95.10 | | ^1B1 | 2 | 0.5266611 | 14.33118 | 115588.751 | 88.23 | | ^1B1 | 3 | 0.5604670 | 15.25108 | 123008.280 | 90.40 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1370487 | 3.72928 | 30078.708 | 99.52 | | ^3B1 | 2 | 0.5186479 | 14.11313 | 113830.056 | 99.00 | | ^3B1 | 3 | 0.5321208 | 14.47974 | 116787.021 | 97.83 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2472623 | 6.72835 | 54267.811 | 95.10 | | ^1B2 | 2 | 0.5266611 | 14.33118 | 115588.751 | 88.23 | | ^1B2 | 3 | 0.5604670 | 15.25108 | 123008.280 | 90.40 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1370487 | 3.72928 | 30078.708 | 99.52 | | ^3B2 | 2 | 0.5186479 | 14.11313 | 113830.056 | 99.00 | | ^3B2 | 3 | 0.5321208 | 14.47974 | 116787.021 | 97.83 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4261954 | 11.59737 | 93539.084 | 58.21 | | ^1A2 | 2 | 0.4451948 | 12.11437 | 97708.974 | 94.02 | | ^1A2 | 3 | 0.4786558 | 13.02489 | 105052.811 | 36.20 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4150541 | 11.29420 | 91093.850 | 72.47 | | ^3A2 | 2 | 0.4310409 | 11.72922 | 94602.537 | 98.11 | | ^3A2 | 3 | 0.4649714 | 12.65251 | 102049.422 | 81.65 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.9791184268 2 ^1A1 -123.9512167892 3 ^1A1 -123.8987561154 1 ^3A1 -124.0243389969 2 ^3A1 -123.9633471428 3 ^3A1 -123.9463694243 1 ^1B1 -124.1301497358 2 ^1B1 -123.8507509730 3 ^1B1 -123.8169451112 1 ^3B1 -124.2403634004 2 ^3B1 -123.8587641789 3 ^3B1 -123.8452912519 1 ^1B2 -124.1301497358 2 ^1B2 -123.8507509730 3 ^1B2 -123.8169451112 1 ^3B2 -124.2403634004 2 ^3B2 -123.8587641789 3 ^3B2 -123.8452912519 1 ^1A2 -123.9512166503 2 ^1A2 -123.9322172352 3 ^1A2 -123.8987562509 1 ^3A2 -123.9623579564 2 ^3A2 -123.9463712025 3 ^3A2 -123.9124406966 Total SCF energy: -124.1083821692 Total RSTAR energy: -124.3774120799 Total CC3 energy: -124.3845195281 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3909727 | 10.63891 | 85808.589 | 93.79 | | ^1A1 | 2 | 0.4124821 | 11.22421 | 90529.359 | 47.45 | | ^1A1 | 3 | 0.4619651 | 12.57071 | 101389.610 | 69.64 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3464657 | 9.42781 | 76040.422 | 98.84 | | ^3A1 | 2 | 0.4154504 | 11.30498 | 91180.821 | 97.42 | | ^3A1 | 3 | 0.4310293 | 11.72890 | 94600.000 | 97.20 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2451506 | 6.67089 | 53804.344 | 94.58 | | ^1B1 | 2 | 0.5215961 | 14.19335 | 114477.108 | 84.30 | | ^1B1 | 3 | 0.5515301 | 15.00790 | 121046.861 | 80.19 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1369380 | 3.72627 | 30054.412 | 99.44 | | ^3B1 | 2 | 0.5160788 | 14.04322 | 113266.214 | 98.50 | | ^3B1 | 3 | 0.5216677 | 14.19530 | 114492.828 | 87.56 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2451506 | 6.67089 | 53804.344 | 94.58 | | ^1B2 | 2 | 0.5215961 | 14.19335 | 114477.108 | 84.30 | | ^1B2 | 3 | 0.5515301 | 15.00790 | 121046.861 | 80.19 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1369380 | 3.72627 | 30054.412 | 99.44 | | ^3B2 | 2 | 0.5160788 | 14.04322 | 113266.214 | 98.50 | | ^3B2 | 3 | 0.5216677 | 14.19530 | 114492.828 | 87.56 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4124822 | 11.22421 | 90529.377 | 34.53 | | ^1A2 | 2 | 0.4434738 | 12.06754 | 97331.240 | 91.08 | | ^1A2 | 3 | 0.4619621 | 12.57063 | 101388.960 | 58.43 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3936545 | 10.71188 | 86397.173 | 43.58 | | ^3A2 | 2 | 0.4310218 | 11.72870 | 94598.343 | 97.20 | | ^3A2 | 3 | 0.4524633 | 12.31215 | 99304.212 | 91.73 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.9935468245 2 ^1A1 -123.9720374151 3 ^1A1 -123.9225544699 1 ^3A1 -124.0380538700 2 ^3A1 -123.9690691372 3 ^3A1 -123.9534902111 1 ^1B1 -124.1393688946 2 ^1B1 -123.8629234412 3 ^1B1 -123.8329894426 1 ^3B1 -124.2475815521 2 ^3B1 -123.8684406812 3 ^3B1 -123.8628518171 1 ^1B2 -124.1393688946 2 ^1B2 -123.8629234412 3 ^1B2 -123.8329894426 1 ^3B2 -124.2475815521 2 ^3B2 -123.8684406812 3 ^3B2 -123.8628518171 1 ^1A2 -123.9720373342 2 ^1A2 -123.9410457621 3 ^1A2 -123.9225574312 1 ^3A2 -123.9908650372 2 ^3A2 -123.9534977604 3 ^3A2 -123.9320562441 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 851.905 127.073 Date and time (Linux) : Wed Oct 9 15:40:38 2019 Host name : nazare079.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 14 minutes 12 seconds Total wall time used in DALTON: 2 minutes 7 seconds Date and time (Linux) : Wed Oct 9 15:40:38 2019 Host name : nazare079.cluster