************************************************************************ *************** 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 16:31:09 2019 Host name : nazare086.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/TZ-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-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 3.400 ******************************************************************* *********** 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-pVTZ" 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-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 1.24740073 Isotope 1 5 : 0.00000000 0.00000000 -2.15259927 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-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- B 1 5.0000 47 35 [10s5p2d1f|4s3p2d1f] F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 14.0000 94 70 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 B : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.1525992655 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2474007345 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 : 1.799203 0.000000 Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.799203 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 22.563386 0.000000 1.000000 0.000000 IC 22.563386 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 22398.19 MHz ( 0.747123 cm-1) @ Nuclear repulsion energy : 13.235294117647 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 32 16 16 6 Symmetry A1 ( 1) 1 B s 1 2 B s 2 3 B s 3 4 B s 4 5 B pz 7 6 B pz 10 7 B pz 13 8 B dxx 14 9 B dyy 17 10 B dzz 19 11 B dxx 20 12 B dyy 23 13 B dzz 25 14 B fxxz 28 15 B fyyz 33 16 B fzzz 35 17 F s 36 18 F s 37 19 F s 38 20 F s 39 21 F pz 42 22 F pz 45 23 F pz 48 24 F dxx 49 25 F dyy 52 26 F dzz 54 27 F dxx 55 28 F dyy 58 29 F dzz 60 30 F fxxz 63 31 F fyyz 68 32 F fzzz 70 Symmetry B1 ( 2) 33 B px 5 34 B px 8 35 B px 11 36 B dxz 16 37 B dxz 22 38 B fxxx 26 39 B fxyy 29 40 B fxzz 31 41 F px 40 42 F px 43 43 F px 46 44 F dxz 51 45 F dxz 57 46 F fxxx 61 47 F fxyy 64 48 F fxzz 66 Symmetry B2 ( 3) 49 B py 6 50 B py 9 51 B py 12 52 B dyz 18 53 B dyz 24 54 B fxxy 27 55 B fyyy 32 56 B fyzz 34 57 F py 41 58 F py 44 59 F py 47 60 F dyz 53 61 F dyz 59 62 F fxxy 62 63 F fyyy 67 64 F fyzz 69 Symmetry A2 ( 4) 65 B dxy 15 66 B dxy 21 67 B fxyz 30 68 F dxy 50 69 F dxy 56 70 F fxyz 65 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 0.46361028 1.17837973 3.93065167 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 757487 ( 24.5% ) HERMIT - Megabytes written: 8.677 Time used in TWOINT is 0.69 seconds Total CPU time used in HERMIT: 0.73 seconds Total wall time used in HERMIT: 0.19 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 -26.383153 -7.696031 -1.631008 -0.787356 -0.441222 -0.246330 Huckel EWMO eigenvalues for symmetry : 2 -0.741550 -0.298350 Huckel EWMO eigenvalues for symmetry : 3 -0.741550 -0.298350 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:31:09 2019 Host name : nazare086.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 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** 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 ) CPU time used in FORMSUP is 0.24 seconds WALL time used in FORMSUP is 0.05 seconds @ 1 -123.939484940 1.55D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.986914 @ MULPOP B 0.72; F -0.72; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.017533431 8.53D-01 -7.80D-02 5 1 1 0 Virial theorem: -V/T = 2.015041 @ MULPOP B 0.44; F -0.44; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -124.042396539 1.09D-01 -2.49D-02 5 1 1 0 Virial theorem: -V/T = 2.003386 @ MULPOP B 0.50; F -0.50; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -124.044489092 4.91D-02 -2.09D-03 5 1 1 0 Virial theorem: -V/T = 2.003259 @ MULPOP B 0.51; F -0.51; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -124.045080081 2.20D-02 -5.91D-04 5 1 1 0 Virial theorem: -V/T = 2.003451 @ MULPOP B 0.50; F -0.50; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -124.045230946 4.10D-03 -1.51D-04 5 1 1 0 Virial theorem: -V/T = 2.003433 @ MULPOP B 0.50; F -0.50; ----------------------------------------------------------------------------- @ 7 -124.045235217 7.08D-04 -4.27D-06 5 1 1 0 Virial theorem: -V/T = 2.003425 @ MULPOP B 0.50; F -0.50; ----------------------------------------------------------------------------- @ 8 -124.045235297 1.87D-04 -7.95D-08 5 1 1 0 Virial theorem: -V/T = 2.003428 @ MULPOP B 0.50; F -0.50; ----------------------------------------------------------------------------- @ 9 -124.045235298 1.44D-05 -1.74D-09 5 1 1 0 Virial theorem: -V/T = 2.003426 @ MULPOP B 0.50; F -0.50; ----------------------------------------------------------------------------- @ 10 -124.045235299 2.93D-06 -2.11D-11 5 1 1 0 Virial theorem: -V/T = 2.003426 @ MULPOP B 0.50; F -0.50; ----------------------------------------------------------------------------- @ 11 -124.045235299 5.46D-07 -1.42D-12 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -124.045235298518 5.46D-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 -26.23941382 -7.81995189 -1.48355404 -0.65582779 -0.46618670 0.12526015 0.18250165 0.32539133 0.51807713 0.62745949 0.78266472 0.99477031 1.16399440 1.50957934 1.84340680 1.86783962 1.96909678 2.27950351 2.38295341 2.64908803 3.14455812 3.64969820 3.92325343 4.63929003 5.45028285 2 B1 -0.57761412 0.02341768 0.27813999 0.57934767 1.03898910 1.12618223 1.79112527 1.86241762 2.04171910 2.39510005 2.78673601 4.07895345 7.46126091 7.50449651 9.06062666 9.14137082 3 B2 -0.57761412 0.02341768 0.27813999 0.57934767 1.03898910 1.12618223 1.79112527 1.86241762 2.04171910 2.39510005 2.78673601 4.07895345 7.46126091 7.50449651 9.06062666 9.14137082 4 A2 0.51807713 1.84340680 1.96909678 2.38295341 7.45738691 8.93450252 E(LUMO) : 0.02341768 au (symmetry 3) - E(HOMO) : -0.46618670 au (symmetry 1) ------------------------------------------ gap : 0.48960438 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.391 0.089 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.045235298518 @ Nuclear repulsion: 13.235294117647 @ Electronic energy: -137.280529416165 @ Final gradient norm: 0.000000545943 Date and time (Linux) : Wed Oct 9 16:31:09 2019 Host name : nazare086.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :s 0.0001 0.9984 -0.0034 0.0054 -0.0052 0.0036 0.0015 2 B :s 0.0004 -0.0086 0.0664 -0.6354 -0.7920 0.3282 0.3447 3 B :s -0.0001 0.0024 -0.0048 -0.0226 -0.0170 0.1072 1.0790 4 B :s 0.0002 -0.0017 -0.0052 0.1602 -0.0124 -0.3321 -4.7300 5 B :pz -0.0003 0.0091 0.0633 -0.1495 0.4177 0.7498 -0.2055 6 B :pz 0.0010 -0.0073 -0.0182 0.0273 -0.0088 -0.4655 -0.1378 7 B :pz 0.0004 -0.0029 -0.0126 0.0659 -0.0713 0.7403 0.1210 8 B :dxx -0.0000 0.0006 -0.0024 0.0007 -0.0061 0.0184 0.1494 9 B :dyy -0.0000 0.0006 -0.0024 0.0007 -0.0061 0.0184 0.1494 10 B :dzz -0.0001 0.0007 0.0055 -0.0160 0.0121 0.0091 0.1423 11 B :dxx -0.0001 0.0016 -0.0049 -0.0089 -0.0054 0.0961 0.7977 12 B :dyy -0.0001 0.0016 -0.0049 -0.0089 -0.0054 0.0961 0.7977 13 B :dzz 0.0003 0.0009 0.0036 -0.0174 0.0138 0.0590 0.8549 14 B :fxxz -0.0001 0.0001 -0.0002 0.0010 -0.0016 0.0347 0.0070 15 B :fyyz -0.0001 0.0001 -0.0002 0.0010 -0.0016 0.0347 0.0070 16 B :fzzz -0.0000 -0.0001 0.0034 -0.0056 0.0019 0.0324 0.0095 17 F :s 0.9949 0.0000 -0.0076 0.0039 -0.0018 -0.0043 0.0014 18 F :s -0.0178 0.0003 0.9441 0.1572 0.0167 -0.2121 0.0859 19 F :s 0.0062 -0.0003 0.0013 -0.0042 0.0008 0.0655 -0.0334 20 F :s 0.0002 0.0024 0.0189 0.0587 0.0121 -0.5995 0.2484 21 F :pz -0.0013 -0.0002 -0.0192 0.6841 -0.5065 0.3319 0.0131 22 F :pz 0.0001 -0.0007 -0.0170 0.0038 0.0056 -0.0330 -0.0217 23 F :pz 0.0010 -0.0011 0.0007 0.0167 -0.0455 0.1314 0.0565 27 F :dxx 0.0026 -0.0003 0.0004 -0.0010 -0.0013 0.0511 -0.0302 28 F :dyy 0.0026 -0.0003 0.0004 -0.0010 -0.0013 0.0511 -0.0302 29 F :dzz 0.0025 0.0000 0.0039 -0.0136 0.0055 0.0530 -0.0175 Orbital 8 9 10 11 12 13 14 1 B :s 0.0331 -0.0000 -0.1702 -0.4604 0.1473 -0.0721 0.0365 2 B :s 0.3500 -0.0000 -0.9689 -2.6797 0.5685 -0.3492 0.0882 3 B :s 0.2008 0.0000 0.2916 1.3969 0.0982 0.1085 0.3288 4 B :s -1.0937 0.0000 -0.6608 -3.0940 -1.0989 -0.5664 -0.4496 5 B :pz 0.5266 -0.0000 -0.3405 0.4263 -0.4839 -3.0645 -3.9096 6 B :pz 1.3566 0.0000 -0.2633 -0.0375 0.8119 4.2593 7.1103 7 B :pz -1.5542 -0.0000 -0.1952 0.0005 -0.4138 -0.0096 1.2311 8 B :dxx 0.0251 -0.0222 0.0313 0.1930 0.0002 0.0321 0.0385 9 B :dyy 0.0251 0.0222 0.0313 0.1930 0.0002 0.0321 0.0385 10 B :dzz 0.0291 -0.0000 0.0770 0.1752 0.0414 -0.0599 0.0679 11 B :dxx 0.1874 0.5114 0.5794 1.2081 0.2543 0.1040 0.1208 12 B :dyy 0.1874 -0.5114 0.5794 1.2081 0.2543 0.1040 0.1208 13 B :dzz 0.0068 -0.0000 -0.6026 1.6381 -0.1820 -0.0983 1.2363 14 B :fxxz -0.0758 0.0024 0.0124 0.0120 -0.0587 -0.2624 -0.3313 15 B :fyyz -0.0758 -0.0024 0.0124 0.0120 -0.0587 -0.2624 -0.3313 16 B :fzzz -0.0990 0.0000 -0.0260 0.0347 0.0073 -0.3825 -0.3883 17 F :s -0.0079 0.0000 -0.0508 0.0265 0.0209 -0.0601 0.1039 18 F :s -0.0475 0.0000 0.0763 -0.0279 -0.1180 -0.4948 0.5644 19 F :s -0.1084 -0.0000 0.0519 -0.0223 -0.3903 -0.6235 0.7762 20 F :s 0.8274 -0.0000 0.8490 -0.5810 1.9811 3.4839 -5.6843 21 F :pz 0.3401 -0.0000 -0.0898 0.0445 -0.2659 0.0299 0.0807 22 F :pz 0.0033 0.0000 0.2365 -0.1603 -1.1027 0.5559 -0.7589 23 F :pz 0.0052 -0.0000 -0.8643 0.6704 1.2308 -0.8483 2.1943 24 F :dxx -0.0096 0.0006 0.0139 -0.0067 -0.0396 -0.0477 0.0568 25 F :dyy -0.0096 -0.0006 0.0139 -0.0067 -0.0396 -0.0477 0.0568 26 F :dzz -0.0090 0.0000 0.0031 -0.0019 -0.0357 -0.0575 0.0633 27 F :dxx -0.0934 0.0063 0.0089 0.0031 -0.2851 -0.4658 0.5730 28 F :dyy -0.0934 -0.0063 0.0089 0.0031 -0.2851 -0.4658 0.5730 29 F :dzz -0.0632 -0.0000 0.0484 -0.0280 -0.2751 -0.5014 0.6631 30 F :fxxz 0.0028 -0.0003 -0.0148 0.0098 0.0755 -0.0316 0.0499 31 F :fyyz 0.0028 0.0003 -0.0148 0.0098 0.0755 -0.0316 0.0499 32 F :fzzz -0.0001 -0.0000 -0.0163 0.0104 0.0757 -0.0343 0.0490 Orbital 15 8 B :dxx 0.0235 9 B :dyy -0.0235 11 B :dxx -0.0248 12 B :dyy 0.0248 14 B :fxxz 0.4763 15 B :fyyz -0.4763 27 F :dxx 0.1217 28 F :dyy -0.1217 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.0985 -0.8250 0.2406 0.1101 0.2493 -4.6073 0.1043 2 B :px 0.0121 0.2067 1.7620 -0.2075 -0.4611 6.9139 -0.3335 3 B :px -0.0087 -0.3649 -1.4508 0.1028 -0.3370 0.5853 0.0446 4 B :dxz -0.0079 -0.0030 0.0066 -0.0389 -0.0066 -0.0055 0.4324 5 B :dxz -0.0298 0.0228 0.0093 1.0732 -0.4810 0.0227 -0.2573 6 B :fxxx 0.0000 -0.0159 -0.1137 0.0165 0.0361 -0.4742 -0.0899 7 B :fxyy 0.0000 -0.0159 -0.1137 0.0165 0.0361 -0.4742 -0.0899 8 B :fxzz -0.0074 -0.0125 -0.1173 0.0116 0.0112 -0.4838 0.5216 9 F :px -0.9379 0.2115 0.0200 -0.2356 -0.2590 -0.0581 -0.2122 10 F :px 0.0135 -0.0470 -0.0519 -0.1106 -1.3829 -0.0649 0.2434 11 F :px -0.0520 0.0786 0.0683 -0.0693 1.6921 0.0334 -0.0242 13 F :dxz 0.0121 0.0057 -0.0056 0.0001 0.0385 -0.0169 -0.3739 14 F :fxxx -0.0010 0.0036 0.0036 0.0086 0.0961 0.0041 -0.0203 15 F :fxyy -0.0010 0.0036 0.0036 0.0086 0.0961 0.0041 -0.0203 16 F :fxzz -0.0024 0.0033 0.0043 0.0078 0.0952 0.0036 -0.0113 Orbital 8 9 10 11 1 B :px 0.0000 0.0013 -0.3369 0.4568 2 B :px -0.0000 -0.1779 5.5156 -0.5908 3 B :px 0.0000 0.1029 -0.6372 -0.1782 4 B :dxz -0.0000 -1.1344 -0.0393 0.0002 5 B :dxz 0.0000 0.7039 0.0676 -0.3732 6 B :fxxx -0.2041 -0.0272 -0.8620 0.1147 7 B :fxyy 0.6124 -0.0272 -0.8620 0.1147 8 B :fxzz 0.0000 0.2570 -0.7986 -0.4074 9 F :px -0.0000 0.0173 0.0142 -0.0200 10 F :px 0.0000 0.0026 -0.0397 -0.1353 11 F :px -0.0000 -0.2885 -0.0722 0.4669 13 F :dxz 0.0000 -0.0989 0.0458 -1.0058 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.0985 -0.8250 0.2406 0.1101 0.2493 -4.6073 0.1043 2 B :py 0.0121 0.2067 1.7620 -0.2075 -0.4611 6.9139 -0.3335 3 B :py -0.0087 -0.3649 -1.4508 0.1028 -0.3370 0.5853 0.0446 4 B :dyz -0.0079 -0.0030 0.0066 -0.0389 -0.0066 -0.0055 0.4324 5 B :dyz -0.0298 0.0228 0.0093 1.0732 -0.4810 0.0227 -0.2573 6 B :fxxy 0.0000 -0.0159 -0.1137 0.0165 0.0361 -0.4742 -0.0899 7 B :fyyy 0.0000 -0.0159 -0.1137 0.0165 0.0361 -0.4742 -0.0899 8 B :fyzz -0.0074 -0.0125 -0.1173 0.0116 0.0112 -0.4838 0.5216 9 F :py -0.9379 0.2115 0.0200 -0.2356 -0.2590 -0.0581 -0.2122 10 F :py 0.0135 -0.0470 -0.0519 -0.1106 -1.3829 -0.0649 0.2434 11 F :py -0.0520 0.0786 0.0683 -0.0693 1.6921 0.0334 -0.0242 13 F :dyz 0.0121 0.0057 -0.0056 0.0001 0.0385 -0.0169 -0.3739 14 F :fxxy -0.0010 0.0036 0.0036 0.0086 0.0961 0.0041 -0.0203 15 F :fyyy -0.0010 0.0036 0.0036 0.0086 0.0961 0.0041 -0.0203 16 F :fyzz -0.0024 0.0033 0.0043 0.0078 0.0952 0.0036 -0.0113 Orbital 8 9 10 11 1 B :py 0.0000 0.0013 -0.3369 0.4568 2 B :py -0.0000 -0.1779 5.5156 -0.5908 3 B :py 0.0000 0.1029 -0.6372 -0.1782 4 B :dyz -0.0000 -1.1344 -0.0393 0.0002 5 B :dyz 0.0000 0.7039 0.0676 -0.3732 6 B :fxxy 0.6124 -0.0272 -0.8620 0.1147 7 B :fyyy -0.2041 -0.0272 -0.8620 0.1147 8 B :fyzz 0.0000 0.2570 -0.7986 -0.4074 9 F :py -0.0000 0.0173 0.0142 -0.0200 10 F :py 0.0000 0.0026 -0.0397 -0.1353 11 F :py -0.0000 -0.2885 -0.0722 0.4669 13 F :dyz -0.0000 -0.0989 0.0458 -1.0058 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :dxy -0.0444 -0.0470 1.1917 0.1137 -0.0047 -0.0127 2 B :dxy 1.0228 0.0495 -0.6135 -0.1357 0.0197 0.0342 3 B :fxyz 0.0048 -0.9527 -0.0097 -0.3108 0.0425 0.0370 4 F :dxy 0.0013 0.0073 0.0010 -0.0100 -0.0156 1.1597 5 F :dxy 0.0127 -0.2433 -0.0741 0.9784 0.0063 -0.5806 6 F :fxyz -0.0007 0.0099 -0.0006 0.0002 1.0006 0.0150 Total CPU time used in SIRIUS : 0.46 seconds Total wall time used in SIRIUS : 0.10 seconds Date and time (Linux) : Wed Oct 9 16:31:09 2019 Host name : nazare086.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 -26.2394 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.8200 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 : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster MP2 energy : -124.3834187275525949 Iter. 1: Coupled cluster CC2 energy : -124.3826560113680273 Iter. 2: Coupled cluster CC2 energy : -124.3902239381257431 Iter. 3: Coupled cluster CC2 energy : -124.3947605502670797 Iter. 4: Coupled cluster CC2 energy : -124.3960500889721743 Iter. 5: Coupled cluster CC2 energy : -124.3963490457539933 Iter. 6: Coupled cluster CC2 energy : -124.3965318205494981 Iter. 7: Coupled cluster CC2 energy : -124.3965995106522229 Iter. 8: Coupled cluster CC2 energy : -124.3965893848813380 Iter. 9: Coupled cluster CC2 energy : -124.3965879306865787 Iter. 10: Coupled cluster CC2 energy : -124.3965881139180425 Iter. 11: Coupled cluster CC2 energy : -124.3965874747281646 Iter. 12: Coupled cluster CC2 energy : -124.3965871154590985 Iter. 13: Coupled cluster CC2 energy : -124.3965867740242004 Iter. 14: Coupled cluster CC2 energy : -124.3965865415436411 Iter. 15: Coupled cluster CC2 energy : -124.3965864689551637 Iter. 16: Coupled cluster CC2 energy : -124.3965864215200270 Iter. 17: Coupled cluster CC2 energy : -124.3965864236823649 CC2 energy converged to within 0.10D-07 is -124.396586423682 Final 2-norm of the CC vector function: 7.66097477D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0452352985 Total MP2 energy: -124.3834187276 Total CC2 energy: -124.3965864237 +--------------------------------------------+ ! 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: 13665 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 97 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2006255439 5.4592987562 2 0.2009288819 5.4675530044 3 0.3320952592 9.0367716911 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.195960879827169 @@ 1 2 -124.195657541776342 @@ 1 3 -124.064491164530594 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0177 % Double Excitation Contribution : 12.9823 % ||T1||/||T2|| : 2.5890 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 | 82 | | 0.632363 | | 3 3 | 1 1 | 97 | | 0.632363 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.073311 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.073311 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.110057 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.186165 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.110057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9324 Printed all single excitations greater than 0.186567 Printed all double excitations greater than 0.072062 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7721 % Double Excitation Contribution : 10.2279 % ||T1||/||T2|| : 2.9626 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 | 82 | | -0.654255 | | 3 3 | 1 1 | 97 | | 0.654255 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.077247 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.077247 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.112750 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.112750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.189496 Printed all double excitations greater than 0.063962 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9723 % Double Excitation Contribution : 6.0277 % ||T1||/||T2|| : 3.9484 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 | 55 | | 0.919470 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 55 28 | 1513 | 0.076975 | | 1 1 1 1 | 3 1 3 2 | 57 28 | 1624 | 0.062548 | | 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.077159 | | 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.077159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9312 Printed all single excitations greater than 0.193879 Printed all double excitations greater than 0.049103 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 97 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1957110790 5.3255693639 2 0.2001711686 5.4469345761 3 0.2309657039 6.2848965080 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.200875344714987 @@ 1 2 -124.196415255096838 @@ 1 3 -124.165620719787668 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0172 % Double Excitation Contribution (+/-): 2.1098 % / 1.8730 % ||T1||/||T2|| : 4.9100 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 | 82 | | 0.675119 | | 3 3 | 1 1 | 97 | | 0.675119 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | -0.041755 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | -0.041755 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.088278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.195977 Printed all double excitations greater than 0.039914 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7544 % Double Excitation Contribution (+/-): 1.2938 % / 2.9517 % ||T1||/||T2|| : 4.7491 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 | 82 | | -0.675712 | | 3 3 | 1 1 | 97 | | 0.675712 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | 0.098022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.195708 Printed all double excitations greater than 0.041210 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.2849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0671 % Double Excitation Contribution (+/-): 0.2779 % / 0.6550 % ||T1||/||T2|| : 10.3049 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 | 55 | | 0.897976 | | 1 1 | 3 3 | 57 | | 0.384221 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | (+) 3349 | 0.022988 | | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.026699 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (+) 4684 | 0.022988 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.026699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.199065 Printed all double excitations greater than 0.019317 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1908244974 5.1925987165 2 0.3081521636 8.3852469183 3 0.3600467341 9.7973700151 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.205761926244094 @@ 2 2 -124.088434260102758 @@ 2 3 -124.036539689584060 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1315 % Double Excitation Contribution : 6.8685 % ||T1||/||T2|| : 3.6823 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 | 16 | | -0.262965 | | 2 1 | 1 3 | 31 | | 0.899893 | | 2 1 | 2 3 | 32 | | -0.194741 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.085791 | | 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.064829 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.085763 | | 1 1 2 1 | 10 22 1 1 | 55 22 | 1693 | -0.057162 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.075750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.193009 Printed all double excitations greater than 0.052416 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8135 % Double Excitation Contribution : 9.1865 % ||T1||/||T2|| : 3.1441 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.893411 | | 1 2 | 3 1 | 48 | | 0.258226 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 11 3 3 | 31 65 | 5023 | 0.071679 | | 2 1 1 1 | 3 11 3 3 | 33 65 | 5025 | 0.062823 | | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.129323 | | 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.108800 | | 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | -0.101025 | | 1 1 2 1 | 15 11 1 3 | 60 65 | 5052 | -0.069557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.190592 Printed all double excitations greater than 0.060618 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6298 % Double Excitation Contribution : 7.3702 % ||T1||/||T2|| : 3.5452 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 | 16 | | 0.881860 | | 2 1 | 1 3 | 31 | | 0.305568 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.056986 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.060989 | | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.086277 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.065828 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.058069 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.089212 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.074001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.192489 Printed all double excitations greater than 0.054296 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1077773365 2.9327705136 2 0.2842872099 7.7358484947 3 0.2967431602 8.0747921430 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.288809087144827 @@ 2 2 -124.112299213776708 @@ 2 3 -124.099843263513932 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2915 % Double Excitation Contribution (+/-): 0.1704 % / 0.5381 % ||T1||/||T2|| : 11.8380 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 | 31 | | 0.938083 | | 2 1 | 2 3 | 32 | | -0.292253 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.017307 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.017729 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.021879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.199290 Printed all double excitations greater than 0.016835 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0785 % Double Excitation Contribution (+/-): 0.7586 % / 2.1629 % ||T1||/||T2|| : 5.7644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.474624 | | 2 1 | 1 2 | 16 | | 0.800693 | | 2 1 | 2 2 | 17 | | -0.219108 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.034782 | | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.037905 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | -0.036974 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.037602 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.035003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.197057 Printed all double excitations greater than 0.034185 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9845 % Double Excitation Contribution (+/-): 0.7435 % / 2.2721 % ||T1||/||T2|| : 5.6711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.818564 | | 1 2 | 3 1 | 48 | | 0.242405 | | 2 1 | 1 2 | 16 | | 0.437699 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.056420 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (+) 5092 | -0.043292 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.048833 | | 1 1 2 1 | 13 11 1 3 | 58 65 | (-) 5050 | 0.038892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.196961 Printed all double excitations greater than 0.034730 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 52 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1908244974 5.1925987165 2 0.3081521636 8.3852469183 3 0.3600467341 9.7973700151 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.205761926244094 @@ 3 2 -124.088434260102758 @@ 3 3 -124.036539689584046 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1315 % Double Excitation Contribution : 6.8685 % ||T1||/||T2|| : 3.6823 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 | 16 | | -0.262965 | | 3 1 | 1 3 | 31 | | 0.899893 | | 3 1 | 2 3 | 32 | | -0.194741 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.085791 | | 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.064829 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.075750 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.085763 | | 1 1 3 1 | 4 22 1 1 | 55 22 | 1693 | -0.057162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.193009 Printed all double excitations greater than 0.052416 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8135 % Double Excitation Contribution : 9.1865 % ||T1||/||T2|| : 3.1441 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | 0.893411 | | 1 3 | 3 1 | 54 | | 0.258226 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | -0.101025 | | 3 1 1 1 | 9 20 2 3 | 24 74 | 5718 | -0.069557 | | 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.108800 | | 1 1 3 1 | 22 19 1 3 | 73 73 | 5689 | 0.071679 | | 1 1 3 1 | 24 19 1 3 | 75 73 | 5691 | 0.062823 | | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.129323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.190592 Printed all double excitations greater than 0.060618 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6298 % Double Excitation Contribution : 7.3702 % ||T1||/||T2|| : 3.5452 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 | 16 | | 0.881860 | | 3 1 | 1 3 | 31 | | 0.305568 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.056986 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.058069 | | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.086277 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.065828 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.060989 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.074001 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.089212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.192489 Printed all double excitations greater than 0.054296 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 52 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1077773365 2.9327705136 2 0.2842872099 7.7358484947 3 0.2967431602 8.0747921430 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.288809087144813 @@ 3 2 -124.112299213776708 @@ 3 3 -124.099843263513932 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2915 % Double Excitation Contribution (+/-): 0.1704 % / 0.5381 % ||T1||/||T2|| : 11.8380 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 | 31 | | 0.938083 | | 3 1 | 2 3 | 32 | | -0.292253 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.021879 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.017307 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.017729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.199290 Printed all double excitations greater than 0.016835 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0785 % Double Excitation Contribution (+/-): 0.7586 % / 2.1629 % ||T1||/||T2|| : 5.7644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | -0.474624 | | 3 1 | 1 2 | 16 | | 0.800693 | | 3 1 | 2 2 | 17 | | -0.219108 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.034782 | | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.037602 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.037905 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.035003 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | 0.036974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.197057 Printed all double excitations greater than 0.034185 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9845 % Double Excitation Contribution (+/-): 0.7435 % / 2.2721 % ||T1||/||T2|| : 5.6711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | 0.818564 | | 1 3 | 3 1 | 54 | | 0.242405 | | 3 1 | 1 2 | 16 | | 0.437699 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 20 2 3 | 22 74 | (-) 5716 | 0.038892 | | 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.048833 | | 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.056420 | | 3 1 2 2 | 10 10 1 1 | 28 55 | (+) 11278 | 0.043292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.196961 Printed all double excitations greater than 0.034730 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 35 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2009279032 5.4675263737 2 0.2028647459 5.5202305426 3 0.4963932105 13.5075463714 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.195658520438812 @@ 4 2 -124.193721677810288 @@ 4 3 -123.900193213135239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4914 % Double Excitation Contribution : 12.5086 % ||T1||/||T2|| : 2.6447 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 | 34 | | 0.645913 | | 3 2 | 1 1 | 19 | | 0.645875 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.115320 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.107291 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.115326 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.107285 | | 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.076261 | | 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | -0.076258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.187074 Printed all double excitations greater than 0.070735 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2301 % Double Excitation Contribution : 11.7699 % ||T1||/||T2|| : 2.7379 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 | 34 | | -0.648663 | | 3 2 | 1 1 | 19 | | 0.648727 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.103250 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.103239 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.103238 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.103250 | | 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | 0.076663 | | 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | -0.076671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.187862 Printed all double excitations greater than 0.068615 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0137 % Double Excitation Contribution : 11.9863 % ||T1||/||T2|| : 2.7098 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 | 35 | | 0.645532 | | 3 2 | 2 1 | 20 | | 0.645561 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 19 1 2 | 4 46 | 8248 | -0.081871 | | 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | -0.100702 | | 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | -0.110327 | | 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | -0.110330 | | 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | -0.100699 | | 2 1 3 1 | 4 26 1 3 | 37 80 | 9913 | -0.081873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.187631 Printed all double excitations greater than 0.069242 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 35 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2001708411 5.4469256639 2 0.2025132483 5.5106658059 3 0.4972499626 13.5308597820 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.196415582614819 @@ 4 2 -124.194073175426595 @@ 4 3 -123.899336461035318 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7544 % Double Excitation Contribution (+/-): 1.2938 % / 2.9518 % ||T1||/||T2|| : 4.7491 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 | 34 | | 0.675821 | | 3 2 | 1 1 | 19 | | 0.675602 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.051110 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.046911 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.051127 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.046895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.195708 Printed all double excitations greater than 0.041210 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4835 % Double Excitation Contribution (+/-): 1.3151 % / 3.2013 % ||T1||/||T2|| : 4.5980 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 | 34 | | -0.674959 | | 3 2 | 1 1 | 19 | | 0.675029 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.057895 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.049472 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.057889 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.049477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.195431 Printed all double excitations greater than 0.042504 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2501 % Double Excitation Contribution (+/-): 1.6004 % / 3.1495 % ||T1||/||T2|| : 4.4780 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 | 35 | | 0.672181 | | 3 2 | 2 1 | 20 | | 0.672520 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 27 3 3 | 16 81 | (+) 9940 | -0.043750 | | 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.051521 | | 3 1 2 1 | 14 17 1 2 | 32 44 | (+) 8180 | 0.043772 | | 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.056560 | | 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.056533 | | 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.051545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.195192 Printed all double excitations greater than 0.043589 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -124.3965864236823649 Iter. 1: Coupled cluster CCSD energy : -124.3793538394470772 Iter. 2: Coupled cluster CCSD energy : -124.3885213731800548 Iter. 3: Coupled cluster CCSD energy : -124.3959675873221897 Iter. 4: Coupled cluster CCSD energy : -124.3952330436490286 Iter. 5: Coupled cluster CCSD energy : -124.3954303092923226 Iter. 6: Coupled cluster CCSD energy : -124.3952215513409243 Iter. 7: Coupled cluster CCSD energy : -124.3951310058028241 Iter. 8: Coupled cluster CCSD energy : -124.3951324061806218 Iter. 9: Coupled cluster CCSD energy : -124.3951389034283466 Iter. 10: Coupled cluster CCSD energy : -124.3951367912850685 Iter. 11: Coupled cluster CCSD energy : -124.3951380192043104 Iter. 12: Coupled cluster CCSD energy : -124.3951377827357874 Iter. 13: Coupled cluster CCSD energy : -124.3951378677876960 Iter. 14: Coupled cluster CCSD energy : -124.3951375675888613 Iter. 15: Coupled cluster CCSD energy : -124.3951375318799677 Iter. 16: Coupled cluster CCSD energy : -124.3951375882011376 Iter. 17: Coupled cluster CCSD energy : -124.3951375800978383 CCSD energy converged to within 0.10D-07 is -124.395137580098 Final 2-norm of the CC vector function: 1.04701061D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0452352985 Total RSTAR energy: -124.3965864237 Total CCSD energy: -124.3951375801 +--------------------------------------------+ ! 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: 13665 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 0.2412686710 6.5652545044 2 0.2573154214 7.0019087950 3 0.3485273510 9.4839116571 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.153868909098605 @@ 1 2 -124.137822158692686 @@ 1 3 -124.046610229049392 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0507 % Double Excitation Contribution : 7.9493 % ||T1||/||T2|| : 3.4029 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 | 82 | | -0.663850 | | 3 3 | 1 1 | 97 | | 0.663850 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.080381 | | 2 1 2 1 | 1 3 1 3 | 82 57 | 3378 | 0.057434 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.080381 | | 3 1 3 1 | 1 3 1 3 | 97 57 | 4713 | -0.057434 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.059827 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.059827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.191886 Printed all double excitations greater than 0.056389 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1580 % Double Excitation Contribution : 7.8420 % ||T1||/||T2|| : 3.4281 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 | 55 | | -0.349243 | | 2 2 | 1 1 | 82 | | 0.600962 | | 3 3 | 1 1 | 97 | | 0.600962 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 55 28 | 1513 | -0.066372 | | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.062081 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.062081 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.081866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9290 Printed all single excitations greater than 0.191998 Printed all double excitations greater than 0.056007 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7519 % Double Excitation Contribution : 8.2481 % ||T1||/||T2|| : 3.3353 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 | 55 | | 0.830247 | | 2 2 | 1 1 | 82 | | 0.284713 | | 3 3 | 1 1 | 97 | | 0.284713 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 55 28 | 1513 | 0.068038 | | 1 1 1 1 | 3 1 3 2 | 57 28 | 1624 | 0.061496 | | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.073216 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.061278 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.061278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9342 Printed all single excitations greater than 0.191574 Printed all double excitations greater than 0.057439 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 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 0.2283554901 6.2138689776 2 0.2338455623 6.3632614421 3 0.2374550105 6.4614795245 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.166782089995522 @@ 1 2 -124.161292017778337 @@ 1 3 -124.157682569553828 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8692 % Double Excitation Contribution (+/-): 0.8517 % / 1.2791 % ||T1||/||T2|| : 6.7773 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 | 55 | | 0.547544 | | 1 1 | 3 3 | 57 | | 0.245577 | | 2 2 | 1 1 | 82 | | 0.530641 | | 3 3 | 1 1 | 97 | | 0.530641 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | -0.033544 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.030762 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | -0.033544 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.030762 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.032210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.197858 Printed all double excitations greater than 0.029194 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5217 % Double Excitation Contribution (+/-): 0.3451 % / 1.1332 % ||T1||/||T2|| : 8.1637 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 | 55 | | 0.781951 | | 1 1 | 3 3 | 57 | | 0.342007 | | 2 2 | 1 1 | 82 | | -0.329656 | | 3 3 | 1 1 | 97 | | -0.329656 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.027183 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.027183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.198516 Printed all double excitations greater than 0.024317 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1500 % Double Excitation Contribution (+/-): 0.8418 % / 2.0083 % ||T1||/||T2|| : 5.8384 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 | 82 | | -0.681374 | | 3 3 | 1 1 | 97 | | 0.681374 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | 0.040482 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.042329 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | -0.040482 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.042329 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | 0.048263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.197129 Printed all double excitations greater than 0.033764 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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 0.1986068114 5.4043662526 2 0.3123547105 8.4996040360 3 0.3632264918 9.8838956226 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.196530768665738 @@ 2 2 -124.082782869643552 @@ 2 3 -124.031911088334709 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7225 % Double Excitation Contribution : 7.2775 % ||T1||/||T2|| : 3.5694 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 | 16 | | -0.225011 | | 2 1 | 1 3 | 31 | | 0.905762 | | 2 1 | 2 3 | 32 | | -0.201702 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.110069 | | 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.080951 | | 2 1 1 1 | 4 17 1 2 | 4 44 | 3358 | 0.066151 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.057523 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.057523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.192585 Printed all double excitations greater than 0.053954 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0281 % Double Excitation Contribution : 8.9719 % ||T1||/||T2|| : 3.1853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.878007 | | 1 2 | 3 1 | 48 | | 0.303918 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.079450 | | 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.060713 | | 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | -0.133410 | | 1 1 2 1 | 15 11 1 3 | 60 65 | 5052 | -0.082721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.190817 Printed all double excitations greater than 0.059906 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8506 % Double Excitation Contribution : 13.1494 % ||T1||/||T2|| : 2.5700 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 | 16 | | 0.869142 | | 2 1 | 1 3 | 31 | | 0.233941 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.074066 | | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.211484 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.133444 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.090636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.186387 Printed all double excitations greater than 0.072524 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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 0.1169208885 3.1815792178 2 0.2908158706 7.9135023900 3 0.3024659872 8.2305181888 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.278216691646435 @@ 2 2 -124.104321709471336 @@ 2 3 -124.092671592874225 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2321 % Double Excitation Contribution (+/-): 0.1124 % / 0.6555 % ||T1||/||T2|| : 11.3676 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 | 31 | | 0.936534 | | 2 1 | 2 3 | 32 | | -0.292435 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 17 1 2 | 4 44 | (-) 3358 | -0.024407 | | 2 1 1 1 | 6 17 1 2 | 6 44 | (-) 3360 | -0.019756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.199231 Printed all double excitations greater than 0.017526 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3694 % Double Excitation Contribution (+/-): 0.4007 % / 2.2299 % ||T1||/||T2|| : 6.0839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.668993 | | 1 2 | 3 1 | 48 | | -0.244532 | | 2 1 | 1 2 | 16 | | 0.629742 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.034774 | | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.055234 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.034831 | | 1 1 2 1 | 13 11 1 3 | 58 65 | (-) 5050 | -0.040375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.197352 Printed all double excitations greater than 0.032438 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0904 % Double Excitation Contribution (+/-): 0.4048 % / 2.5048 % ||T1||/||T2|| : 5.7766 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.656336 | | 1 2 | 3 1 | 48 | | 0.225679 | | 2 1 | 1 2 | 16 | | 0.649276 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.050021 | | 2 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | 0.034757 | | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.044356 | | 1 1 2 1 | 13 11 1 3 | 58 65 | (-) 5050 | 0.039276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.197069 Printed all double excitations greater than 0.034115 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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 0.1986068114 5.4043662526 2 0.3123547105 8.4996040360 3 0.3632264918 9.8838956226 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.196530768665752 @@ 3 2 -124.082782869643566 @@ 3 3 -124.031911088334724 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7225 % Double Excitation Contribution : 7.2775 % ||T1||/||T2|| : 3.5694 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 | 16 | | -0.225011 | | 3 1 | 1 3 | 31 | | 0.905762 | | 3 1 | 2 3 | 32 | | -0.201702 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.110069 | | 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.080951 | | 3 1 1 1 | 4 17 1 2 | 4 44 | 3358 | 0.066151 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.057523 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.057523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.192585 Printed all double excitations greater than 0.053954 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0281 % Double Excitation Contribution : 8.9719 % ||T1||/||T2|| : 3.1853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | 0.878007 | | 1 3 | 3 1 | 54 | | 0.303918 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | -0.133410 | | 3 1 1 1 | 9 20 2 3 | 24 74 | 5718 | -0.082721 | | 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.060713 | | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.079450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.190817 Printed all double excitations greater than 0.059906 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8506 % Double Excitation Contribution : 13.1494 % ||T1||/||T2|| : 2.5700 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 | 16 | | 0.869142 | | 3 1 | 1 3 | 31 | | 0.233941 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.074066 | | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.211484 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.133444 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.090636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.186387 Printed all double excitations greater than 0.072524 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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 0.1169208885 3.1815792178 2 0.2908158706 7.9135023900 3 0.3024659872 8.2305181888 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.278216691646449 @@ 3 2 -124.104321709471350 @@ 3 3 -124.092671592874240 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2321 % Double Excitation Contribution (+/-): 0.1124 % / 0.6555 % ||T1||/||T2|| : 11.3676 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 | 31 | | 0.936534 | | 3 1 | 2 3 | 32 | | -0.292435 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 17 1 2 | 4 44 | (-) 3358 | -0.024407 | | 3 1 1 1 | 6 17 1 2 | 6 44 | (-) 3360 | -0.019756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.199231 Printed all double excitations greater than 0.017526 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3694 % Double Excitation Contribution (+/-): 0.4007 % / 2.2299 % ||T1||/||T2|| : 6.0839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | -0.668993 | | 1 3 | 3 1 | 54 | | -0.244532 | | 3 1 | 1 2 | 16 | | 0.629742 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.034774 | | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.055234 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.034831 | | 3 1 1 1 | 7 20 2 3 | 22 74 | (-) 5716 | -0.040375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.197352 Printed all double excitations greater than 0.032438 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0904 % Double Excitation Contribution (+/-): 0.4048 % / 2.5048 % ||T1||/||T2|| : 5.7766 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | 0.656336 | | 1 3 | 3 1 | 54 | | 0.225679 | | 3 1 | 1 2 | 16 | | 0.649276 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.050021 | | 3 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | 0.034757 | | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.044356 | | 3 1 1 1 | 7 20 2 3 | 22 74 | (-) 5716 | 0.039276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.197069 Printed all double excitations greater than 0.034115 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 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 0.2412675963 6.5652252607 2 0.2431376791 6.6161128021 3 0.4173779175 11.3574308729 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.153869983786151 @@ 4 2 -124.151999900989537 @@ 4 3 -123.977759662634057 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2720 % Double Excitation Contribution : 8.7280 % ||T1||/||T2|| : 3.2338 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 | 34 | | 0.661035 | | 3 2 | 1 1 | 19 | | 0.661036 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.062857 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.062857 | | 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.080044 | | 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | -0.080044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.191073 Printed all double excitations greater than 0.059086 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1362 % Double Excitation Contribution : 7.8638 % ||T1||/||T2|| : 3.4229 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 | 34 | | -0.664206 | | 3 2 | 1 1 | 19 | | 0.664206 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | 0.080983 | | 3 1 2 1 | 6 24 1 3 | 24 78 | 9804 | 0.057703 | | 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | -0.080983 | | 2 1 3 1 | 6 16 1 2 | 39 43 | 8139 | -0.057703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.191975 Printed all double excitations greater than 0.056085 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.1013 % Double Excitation Contribution : 91.8987 % ||T1||/||T2|| : 0.2969 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 | 34 | | 0.059064 | | 3 2 | 1 1 | 19 | | 0.059064 | | 4 1 | 1 3 | 13 | | -0.262930 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 31 16 | 1201 | -0.213109 | | 3 2 1 1 | 1 1 2 3 | 16 31 | 2356 | -0.213109 | | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.823766 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.226486 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.226486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.056926 Printed all double excitations greater than 0.191728 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 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 0.2374520070 6.4613977933 2 0.2410977586 6.5606037406 3 0.3910366102 10.6406474394 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.157685573118798 @@ 4 2 -124.154039821529125 @@ 4 3 -124.004100969932608 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1498 % Double Excitation Contribution (+/-): 0.8416 % / 2.0086 % ||T1||/||T2|| : 5.8382 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 | 34 | | 0.681370 | | 3 2 | 1 1 | 19 | | 0.681370 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | -0.040474 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | 0.042337 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | -0.040474 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | 0.042337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.197129 Printed all double excitations greater than 0.033765 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8580 % Double Excitation Contribution (+/-): 0.8443 % / 2.2977 % ||T1||/||T2|| : 5.5522 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 | 34 | | -0.680949 | | 3 2 | 1 1 | 19 | | 0.680949 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.040401 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.042354 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | -0.040401 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | 0.042354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.196833 Printed all double excitations greater than 0.035451 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.6684 % Double Excitation Contribution (+/-): 4.9130 % / 91.4186 % ||T1||/||T2|| : 0.1951 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 | 34 | | -0.133395 | | 3 2 | 1 1 | 19 | | 0.133395 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.832894 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.246496 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.246496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9224 Printed all single excitations greater than 0.038306 Printed all double excitations greater than 0.196297 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -124.3951375800978383 Iter. 1: Coupled cluster CC3 energy : -124.4124737914398935 Iter. 2: Coupled cluster CC3 energy : -124.4112822095112705 Iter. 3: Coupled cluster CC3 energy : -124.4127175432432750 Iter. 4: Coupled cluster CC3 energy : -124.4134710524865284 Iter. 5: Coupled cluster CC3 energy : -124.4135030921405871 Iter. 6: Coupled cluster CC3 energy : -124.4134272320423946 Iter. 7: Coupled cluster CC3 energy : -124.4134512373772878 Iter. 8: Coupled cluster CC3 energy : -124.4134505823256944 Iter. 9: Coupled cluster CC3 energy : -124.4134509982225438 Iter. 10: Coupled cluster CC3 energy : -124.4134518040162334 Iter. 11: Coupled cluster CC3 energy : -124.4134519244761066 Iter. 12: Coupled cluster CC3 energy : -124.4134519451069707 Iter. 13: Coupled cluster CC3 energy : -124.4134519314067262 Iter. 14: Coupled cluster CC3 energy : -124.4134519513427790 Iter. 15: Coupled cluster CC3 energy : -124.4134519634188223 Iter. 16: Coupled cluster CC3 energy : -124.4134519749113821 Iter. 17: Coupled cluster CC3 energy : -124.4134519754660460 CC3 energy converged to within 0.10D-07 is -124.413451975466 Final 2-norm of the CC vector function: 1.61386425D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0452352985 Total RSTAR energy: -124.3951375801 Total CC3 energy: -124.4134519755 +--------------------------------------------+ ! 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: 13665 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= 0.348527 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2130872186 5.7983981754 2 0.2152517708 5.8572986358 3 0.3376845592 9.1888642832 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.200364756870925 @@ 1 2 -124.198200204713999 @@ 1 3 -124.075767416226313 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.7463 % Double Excitation Contribution : 17.2537 % ||T1||/||T2|| : 2.1899 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 | 82 | | -0.625882 | | 3 3 | 1 1 | 97 | | 0.625882 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.135441 | | 2 1 2 1 | 1 3 1 3 | 82 57 | 3378 | 0.088412 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.135441 | | 3 1 3 1 | 1 3 1 3 | 97 57 | 4713 | -0.088412 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.131778 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.131778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9330 Printed all single excitations greater than 0.181930 Printed all double excitations greater than 0.083075 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.3877 % Double Excitation Contribution : 22.6123 % ||T1||/||T2|| : 1.8500 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 | 55 | | -0.257586 | | 2 2 | 1 1 | 82 | | 0.564013 | | 3 3 | 1 1 | 97 | | 0.564013 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.122389 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.122389 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.132741 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.252637 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.132741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9119 Printed all single excitations greater than 0.175941 Printed all double excitations greater than 0.095105 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3290 % Double Excitation Contribution : 12.6710 % ||T1||/||T2|| : 2.6253 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 | 55 | | 0.876469 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 55 28 | 1513 | 0.104795 | | 1 1 1 1 | 3 1 3 2 | 57 28 | 1624 | 0.086728 | | 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.081240 | | 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.081240 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.079790 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.083669 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.077062 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.083669 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.077062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9122 Printed all single excitations greater than 0.186900 Printed all double excitations greater than 0.071193 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= 0.337685 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213364 5.805927 2 0.215791 5.871971 3 0.337784 9.191568 Converged root to diff. -0.000099 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.075668046195474 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.8491 % Double Excitation Contribution : 17.1509 % ||T1||/||T2|| : 2.1979 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 | 82 | | -0.626297 | | 3 3 | 1 1 | 97 | | 0.626297 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.134986 | | 2 1 2 1 | 1 3 1 3 | 82 57 | 3378 | 0.088189 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.134986 | | 3 1 3 1 | 1 3 1 3 | 97 57 | 4713 | -0.088189 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.131000 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.131000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9332 Printed all single excitations greater than 0.182043 Printed all double excitations greater than 0.082827 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.6209 % Double Excitation Contribution : 22.3791 % ||T1||/||T2|| : 1.8624 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 | 55 | | -0.258182 | | 2 2 | 1 1 | 82 | | 0.564887 | | 3 3 | 1 1 | 97 | | 0.564887 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.121777 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.121777 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.131824 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.250409 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.131824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9121 Printed all single excitations greater than 0.176205 Printed all double excitations greater than 0.094613 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3722 % Double Excitation Contribution : 12.6278 % ||T1||/||T2|| : 2.6304 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 | 55 | | 0.876277 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 55 28 | 1513 | 0.104493 | | 1 1 1 1 | 3 1 3 2 | 57 28 | 1624 | 0.086544 | | 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.080896 | | 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.080896 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.079295 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.083473 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.076955 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.083473 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.076955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9118 Printed all single excitations greater than 0.186946 Printed all double excitations greater than 0.071071 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= 0.215791 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216234 5.884026 2 0.221037 6.014725 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= 0.221037 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216124 5.881035 2 0.220843 6.009433 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= 0.220843 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216126 5.881086 2 0.220847 6.009550 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.192605053102469 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8526 % Double Excitation Contribution : 16.1474 % ||T1||/||T2|| : 2.2788 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 | 82 | | -0.630388 | | 3 3 | 1 1 | 97 | | 0.630388 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.130098 | | 2 1 2 1 | 1 3 1 3 | 82 57 | 3378 | 0.085825 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.130098 | | 3 1 3 1 | 1 3 1 3 | 97 57 | 4713 | -0.085825 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.123682 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.123682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9349 Printed all single excitations greater than 0.183142 Printed all double excitations greater than 0.080368 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.7656 % Double Excitation Contribution : 20.2344 % ||T1||/||T2|| : 1.9855 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 | 55 | | -0.264059 | | 2 2 | 1 1 | 82 | | 0.572734 | | 3 3 | 1 1 | 97 | | 0.572734 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.115695 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.115695 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.123021 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.229478 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.123021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9140 Printed all single excitations greater than 0.178623 Printed all double excitations greater than 0.089965 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.216126 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216223 5.883733 Converged root to diff. -0.000097 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.197228764624512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8880 % Double Excitation Contribution : 16.1120 % ||T1||/||T2|| : 2.2818 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 | 82 | | -0.630524 | | 3 3 | 1 1 | 97 | | 0.630524 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.129958 | | 2 1 2 1 | 1 3 1 3 | 82 57 | 3378 | 0.085741 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.129958 | | 3 1 3 1 | 1 3 1 3 | 97 57 | 4713 | -0.085741 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.123398 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.123398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9349 Printed all single excitations greater than 0.183181 Printed all double excitations greater than 0.080279 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 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= 0.237455 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2104394434 5.7263485464 2 0.2152385586 5.8569391135 3 0.2312853088 6.2935934003 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.203012532099493 @@ 1 2 -124.198213416915365 @@ 1 3 -124.182166666650971 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3067 % Double Excitation Contribution (+/-): 3.5612 % / 3.1320 % ||T1||/||T2|| : 3.7337 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 | 82 | | 0.661273 | | 3 3 | 1 1 | 97 | | 0.661273 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | -0.068753 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.066743 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | -0.068753 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.066743 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.112114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.193191 Printed all double excitations greater than 0.051743 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9814 % Double Excitation Contribution (+/-): 2.0400 % / 4.9786 % ||T1||/||T2|| : 3.6398 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 | 82 | | -0.663512 | | 3 3 | 1 1 | 97 | | 0.663512 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | 0.067457 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.069644 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | -0.067457 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.069644 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | 0.120239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.192854 Printed all double excitations greater than 0.052985 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.2936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2646 % Double Excitation Contribution (+/-): 0.3597 % / 1.3758 % ||T1||/||T2|| : 7.5248 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 | 55 | | 0.891473 | | 1 1 | 3 3 | 57 | | 0.384485 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | (+) 3349 | 0.028035 | | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.037357 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (+) 4684 | 0.028035 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.037357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.198257 Printed all double excitations greater than 0.026347 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= 0.231285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210530 5.728799 2 0.215345 5.859835 3 0.231310 6.294268 Converged root to diff. -0.000025 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.182141871313235 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3324 % Double Excitation Contribution (+/-): 3.5430 % / 3.1246 % ||T1||/||T2|| : 3.7414 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 | 82 | | 0.661349 | | 3 3 | 1 1 | 97 | | 0.661349 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | -0.068635 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.066627 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | -0.068635 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.066627 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.111640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.193217 Printed all double excitations greater than 0.051643 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0074 % Double Excitation Contribution (+/-): 2.0331 % / 4.9595 % ||T1||/||T2|| : 3.6470 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 | 82 | | -0.663619 | | 3 3 | 1 1 | 97 | | 0.663619 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | 0.067328 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.069543 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | -0.067328 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.069543 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | 0.119784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.192881 Printed all double excitations greater than 0.052887 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.2943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2661 % Double Excitation Contribution (+/-): 0.3591 % / 1.3747 % ||T1||/||T2|| : 7.5283 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 | 55 | | 0.891452 | | 1 1 | 3 3 | 57 | | 0.384476 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | (+) 3349 | 0.027990 | | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.037320 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (+) 4684 | 0.027990 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.037320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.198259 Printed all double excitations greater than 0.026335 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= 0.215345 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210768 5.735291 2 0.215628 5.867533 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= 0.215628 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210771 5.735377 2 0.215631 5.867615 Converged root to diff. -0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.197821078121137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3987 % Double Excitation Contribution (+/-): 3.4952 % / 3.1060 % ||T1||/||T2|| : 3.7615 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 | 82 | | 0.661605 | | 3 3 | 1 1 | 97 | | 0.661605 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | -0.068303 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.066312 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | -0.068303 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.066312 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.110419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.193286 Printed all double excitations greater than 0.051386 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0753 % Double Excitation Contribution (+/-): 2.0152 % / 4.9095 % ||T1||/||T2|| : 3.6662 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 | 82 | | -0.663896 | | 3 3 | 1 1 | 97 | | 0.663896 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | 0.066975 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.069232 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | -0.066975 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.069232 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | 0.118641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.192951 Printed all double excitations greater than 0.052630 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.210771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210842 5.737297 Converged root to diff. -0.000071 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.202610182376205 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4177 % Double Excitation Contribution (+/-): 3.4824 % / 3.0999 % ||T1||/||T2|| : 3.7673 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 | 82 | | 0.661673 | | 3 3 | 1 1 | 97 | | 0.661673 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | -0.068209 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.066213 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | -0.068209 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.066213 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.110097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.193306 Printed all double excitations greater than 0.051312 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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= 0.363226 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1934321023 5.2635552531 2 0.3015595240 8.2058520692 3 0.3400721595 9.2538341921 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.220019873208301 @@ 2 2 -124.111892451486341 @@ 2 3 -124.073379815937173 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6935 % Double Excitation Contribution : 11.3065 % ||T1||/||T2|| : 2.8008 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 | 16 | | -0.236846 | | 2 1 | 1 3 | 31 | | 0.881629 | | 2 1 | 2 3 | 32 | | -0.196796 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.136790 | | 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.097625 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.086666 | | 2 1 1 1 | 4 17 1 2 | 4 44 | 3358 | 0.076200 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.080680 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.071988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.188355 Printed all double excitations greater than 0.067250 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.5545 % Double Excitation Contribution : 18.4455 % ||T1||/||T2|| : 2.1027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.819031 | | 1 2 | 3 1 | 48 | | 0.295702 | | 2 1 | 1 2 | 16 | | 0.187753 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.140121 | | 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.123286 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.114957 | | 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | -0.193018 | | 1 1 2 1 | 15 11 1 3 | 60 65 | 5052 | -0.112752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.180615 Printed all double excitations greater than 0.085896 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.5331 % Double Excitation Contribution : 28.4669 % ||T1||/||T2|| : 1.5852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.201502 | | 2 1 | 1 2 | 16 | | 0.754615 | | 2 1 | 1 3 | 31 | | 0.262316 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.108663 | | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.265395 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.155139 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.224278 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.180248 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.121038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9395 Printed all single excitations greater than 0.169154 Printed all double excitations greater than 0.106709 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= 0.340072 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193588 5.267810 2 0.301819 8.212916 3 0.340632 9.269080 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= 0.340632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193584 5.267689 2 0.301812 8.212719 3 0.340619 9.268715 Converged root to diff. 0.000013 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.072832966615223 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7891 % Double Excitation Contribution : 11.2109 % ||T1||/||T2|| : 2.8142 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 | 16 | | -0.236532 | | 2 1 | 1 3 | 31 | | 0.882228 | | 2 1 | 2 3 | 32 | | -0.196903 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.136309 | | 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.097353 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.085896 | | 2 1 1 1 | 4 17 1 2 | 4 44 | 3358 | 0.075976 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.079772 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.071029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.188456 Printed all double excitations greater than 0.066965 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.7746 % Double Excitation Contribution : 18.2254 % ||T1||/||T2|| : 2.1182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.820554 | | 1 2 | 3 1 | 48 | | 0.296091 | | 2 1 | 1 2 | 16 | | 0.186005 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.139018 | | 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.121986 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.112832 | | 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | -0.192153 | | 1 1 2 1 | 15 11 1 3 | 60 65 | 5052 | -0.112375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9445 Printed all single excitations greater than 0.180859 Printed all double excitations greater than 0.085382 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.8902 % Double Excitation Contribution : 28.1098 % ||T1||/||T2|| : 1.5992 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.200053 | | 2 1 | 1 2 | 16 | | 0.757338 | | 2 1 | 1 3 | 31 | | 0.262433 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.108225 | | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.265703 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.155472 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.221253 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.177033 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.119441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9399 Printed all single excitations greater than 0.169576 Printed all double excitations greater than 0.106037 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= 0.301812 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193838 5.274607 2 0.302225 8.223953 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= 0.302225 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193835 5.274521 2 0.302220 8.223819 Converged root to diff. 0.000005 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.111232173400779 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9383 % Double Excitation Contribution : 11.0617 % ||T1||/||T2|| : 2.8355 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 | 16 | | -0.235942 | | 2 1 | 1 3 | 31 | | 0.883202 | | 2 1 | 2 3 | 32 | | -0.197034 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.135551 | | 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.096932 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.084692 | | 2 1 1 1 | 4 17 1 2 | 4 44 | 3358 | 0.075641 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.078377 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.069549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.188614 Printed all double excitations greater than 0.066518 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.1160 % Double Excitation Contribution : 17.8840 % ||T1||/||T2|| : 2.1428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.822920 | | 1 2 | 3 1 | 48 | | 0.296635 | | 2 1 | 1 2 | 16 | | 0.183191 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.137259 | | 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.119974 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.109508 | | 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | -0.190824 | | 1 1 2 1 | 15 11 1 3 | 60 65 | 5052 | -0.111774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9449 Printed all single excitations greater than 0.181236 Printed all double excitations greater than 0.084579 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.193835 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194482 5.292117 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.194482 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194478 5.292008 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.218974269043230 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3002 % Double Excitation Contribution : 10.6998 % ||T1||/||T2|| : 2.8889 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 | 16 | | -0.234678 | | 2 1 | 1 3 | 31 | | 0.885512 | | 2 1 | 2 3 | 32 | | -0.197374 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.133641 | | 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.095857 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.081652 | | 2 1 1 1 | 4 17 1 2 | 4 44 | 3358 | 0.074806 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.074901 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.065964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.188998 Printed all double excitations greater than 0.065421 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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= 0.302466 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1185593528 3.2261641011 2 0.2776879729 7.5562741214 3 0.2928667686 7.9693101630 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.294892622650792 @@ 2 2 -124.135764002553600 @@ 2 3 -124.120585206855353 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7513 % Double Excitation Contribution (+/-): 0.2196 % / 1.0291 % ||T1||/||T2|| : 8.8929 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 | 31 | | 0.937021 | | 2 1 | 2 3 | 32 | | -0.286542 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 17 1 2 | 4 44 | (-) 3358 | -0.029558 | | 2 1 1 1 | 6 17 1 2 | 6 44 | (-) 3360 | -0.022639 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.025354 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.029780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198747 Printed all double excitations greater than 0.022349 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1639 % Double Excitation Contribution (+/-): 1.4124 % / 6.4237 % ||T1||/||T2|| : 3.4295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.325506 | | 2 1 | 1 2 | 16 | | 0.844825 | | 2 1 | 2 2 | 17 | | -0.231393 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.077558 | | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.105644 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.063255 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.081723 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.099176 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.062414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.192004 Printed all double excitations greater than 0.055986 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4009 % Double Excitation Contribution (+/-): 0.9649 % / 4.6342 % ||T1||/||T2|| : 4.1061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.848020 | | 1 2 | 3 1 | 48 | | 0.310876 | | 2 1 | 1 2 | 16 | | 0.302465 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.068240 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (+) 5092 | -0.055983 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.062605 | | 1 1 2 1 | 13 11 1 3 | 58 65 | (-) 5050 | 0.079166 | | 1 1 2 1 | 15 11 1 3 | 60 65 | (-) 5052 | 0.051844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.194320 Printed all double excitations greater than 0.047325 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= 0.292867 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118574 3.226566 2 0.277868 7.561172 3 0.292960 7.971840 Converged root to diff. -0.000093 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.120492232625722 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7549 % Double Excitation Contribution (+/-): 0.2186 % / 1.0265 % ||T1||/||T2|| : 8.9058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.937024 | | 2 1 | 2 3 | 32 | | -0.286550 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 17 1 2 | 4 44 | (-) 3358 | -0.029520 | | 2 1 1 1 | 6 17 1 2 | 6 44 | (-) 3360 | -0.022617 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.025258 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.029693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198751 Printed all double excitations greater than 0.022317 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2404 % Double Excitation Contribution (+/-): 1.3932 % / 6.3665 % ||T1||/||T2|| : 3.4478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.328493 | | 2 1 | 1 2 | 16 | | 0.844001 | | 2 1 | 2 2 | 17 | | -0.231231 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.077206 | | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.105286 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.063083 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.080734 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.098112 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.061851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.192084 Printed all double excitations greater than 0.055712 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4253 % Double Excitation Contribution (+/-): 0.9585 % / 4.6162 % ||T1||/||T2|| : 4.1156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.847060 | | 1 2 | 3 1 | 48 | | 0.310385 | | 2 1 | 1 2 | 16 | | 0.305737 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.067917 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (+) 5092 | -0.055608 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.062251 | | 1 1 2 1 | 13 11 1 3 | 58 65 | (-) 5050 | 0.078864 | | 1 1 2 1 | 15 11 1 3 | 60 65 | (-) 5052 | 0.051679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.194345 Printed all double excitations greater than 0.047221 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= 0.277868 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118598 3.227222 2 0.278109 7.567734 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= 0.278109 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118598 3.227218 2 0.278105 7.567634 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.135346547731629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7615 % Double Excitation Contribution (+/-): 0.2170 % / 1.0216 % ||T1||/||T2|| : 8.9297 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 | 31 | | 0.937020 | | 2 1 | 2 3 | 32 | | -0.286610 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 17 1 2 | 4 44 | (-) 3358 | -0.029473 | | 2 1 1 1 | 6 17 1 2 | 6 44 | (-) 3360 | -0.022591 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.025105 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.029509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198758 Printed all double excitations greater than 0.022258 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3560 % Double Excitation Contribution (+/-): 1.3591 % / 6.2849 % ||T1||/||T2|| : 3.4759 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.332471 | | 2 1 | 1 2 | 16 | | 0.843006 | | 2 1 | 2 2 | 17 | | -0.230982 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.076834 | | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.105175 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.063024 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.078961 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.096308 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.060557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.192204 Printed all double excitations greater than 0.055296 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.118598 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118827 3.233457 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.118827 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118828 3.233461 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 -124.294624451660297 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8197 % Double Excitation Contribution (+/-): 0.2030 % / 0.9773 % ||T1||/||T2|| : 9.1503 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 | 31 | | 0.936984 | | 2 1 | 2 3 | 32 | | -0.287093 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 17 1 2 | 4 44 | (-) 3358 | -0.028935 | | 2 1 1 1 | 6 17 1 2 | 6 44 | (-) 3360 | -0.022299 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.023809 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.027672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198816 Printed all double excitations greater than 0.021728 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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= 0.363226 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1934321023 5.2635552531 2 0.3015595240 8.2058520692 3 0.3400721595 9.2538341921 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.220019873208301 @@ 3 2 -124.111892451486341 @@ 3 3 -124.073379815937173 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6935 % Double Excitation Contribution : 11.3065 % ||T1||/||T2|| : 2.8008 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 | 16 | | -0.236846 | | 3 1 | 1 3 | 31 | | 0.881629 | | 3 1 | 2 3 | 32 | | -0.196796 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.136790 | | 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.097625 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.080680 | | 3 1 1 1 | 4 17 1 2 | 4 44 | 3358 | 0.076200 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.086666 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.071988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.188355 Printed all double excitations greater than 0.067250 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.5545 % Double Excitation Contribution : 18.4455 % ||T1||/||T2|| : 2.1027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | 0.819031 | | 1 3 | 3 1 | 54 | | 0.295702 | | 3 1 | 1 2 | 16 | | 0.187753 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | -0.193018 | | 3 1 1 1 | 9 20 2 3 | 24 74 | 5718 | -0.112752 | | 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.123286 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.114957 | | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.140121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.180615 Printed all double excitations greater than 0.085896 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.5331 % Double Excitation Contribution : 28.4669 % ||T1||/||T2|| : 1.5852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | -0.201502 | | 3 1 | 1 2 | 16 | | 0.754615 | | 3 1 | 1 3 | 31 | | 0.262316 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.108663 | | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.265395 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.155139 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.180248 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.224278 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.121038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9395 Printed all single excitations greater than 0.169154 Printed all double excitations greater than 0.106709 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= 0.340072 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193588 5.267810 2 0.301819 8.212916 3 0.340632 9.269080 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= 0.340632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193584 5.267689 2 0.301812 8.212719 3 0.340619 9.268715 Converged root to diff. 0.000013 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.072832966615223 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7891 % Double Excitation Contribution : 11.2109 % ||T1||/||T2|| : 2.8142 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 | 16 | | -0.236532 | | 3 1 | 1 3 | 31 | | 0.882228 | | 3 1 | 2 3 | 32 | | -0.196903 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.136309 | | 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.097353 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.079772 | | 3 1 1 1 | 4 17 1 2 | 4 44 | 3358 | 0.075976 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.085896 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.071029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.188456 Printed all double excitations greater than 0.066965 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.7746 % Double Excitation Contribution : 18.2254 % ||T1||/||T2|| : 2.1182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | 0.820554 | | 1 3 | 3 1 | 54 | | 0.296091 | | 3 1 | 1 2 | 16 | | 0.186005 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | -0.192153 | | 3 1 1 1 | 9 20 2 3 | 24 74 | 5718 | -0.112375 | | 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.121986 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.112832 | | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.139018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9445 Printed all single excitations greater than 0.180859 Printed all double excitations greater than 0.085382 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.8902 % Double Excitation Contribution : 28.1098 % ||T1||/||T2|| : 1.5992 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | -0.200053 | | 3 1 | 1 2 | 16 | | 0.757338 | | 3 1 | 1 3 | 31 | | 0.262433 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.108225 | | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.265703 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.155472 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.177033 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.221253 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.119441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9399 Printed all single excitations greater than 0.169576 Printed all double excitations greater than 0.106037 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= 0.301812 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193838 5.274607 2 0.302225 8.223953 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= 0.302225 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193835 5.274521 2 0.302220 8.223819 Converged root to diff. 0.000005 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.111232173400793 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9383 % Double Excitation Contribution : 11.0617 % ||T1||/||T2|| : 2.8355 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 | 16 | | -0.235942 | | 3 1 | 1 3 | 31 | | 0.883202 | | 3 1 | 2 3 | 32 | | -0.197034 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.135551 | | 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.096932 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.078377 | | 3 1 1 1 | 4 17 1 2 | 4 44 | 3358 | 0.075641 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.084692 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.069549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.188614 Printed all double excitations greater than 0.066518 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.1160 % Double Excitation Contribution : 17.8840 % ||T1||/||T2|| : 2.1428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | 0.822920 | | 1 3 | 3 1 | 54 | | 0.296635 | | 3 1 | 1 2 | 16 | | 0.183191 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | -0.190824 | | 3 1 1 1 | 9 20 2 3 | 24 74 | 5718 | -0.111774 | | 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.119974 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.109508 | | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.137259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9449 Printed all single excitations greater than 0.181236 Printed all double excitations greater than 0.084579 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.193835 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194482 5.292117 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.194482 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194478 5.292008 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.218974269043230 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3002 % Double Excitation Contribution : 10.6998 % ||T1||/||T2|| : 2.8889 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 | 16 | | -0.234678 | | 3 1 | 1 3 | 31 | | 0.885512 | | 3 1 | 2 3 | 32 | | -0.197374 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.133641 | | 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.095857 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.074901 | | 3 1 1 1 | 4 17 1 2 | 4 44 | 3358 | 0.074806 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.081652 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.065964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.188998 Printed all double excitations greater than 0.065421 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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= 0.302466 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1185593528 3.2261641011 2 0.2776879729 7.5562741214 3 0.2928667686 7.9693101630 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.294892622650792 @@ 3 2 -124.135764002553600 @@ 3 3 -124.120585206855367 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7513 % Double Excitation Contribution (+/-): 0.2196 % / 1.0291 % ||T1||/||T2|| : 8.8929 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 | 31 | | 0.937021 | | 3 1 | 2 3 | 32 | | -0.286542 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.025354 | | 3 1 1 1 | 4 17 1 2 | 4 44 | (-) 3358 | -0.029558 | | 3 1 1 1 | 6 17 1 2 | 6 44 | (-) 3360 | -0.022639 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.029780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198747 Printed all double excitations greater than 0.022349 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1639 % Double Excitation Contribution (+/-): 1.4124 % / 6.4237 % ||T1||/||T2|| : 3.4295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | -0.325506 | | 3 1 | 1 2 | 16 | | 0.844825 | | 3 1 | 2 2 | 17 | | -0.231393 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.077558 | | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.105644 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.063255 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.099176 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.081723 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.062414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.192004 Printed all double excitations greater than 0.055986 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4009 % Double Excitation Contribution (+/-): 0.9649 % / 4.6342 % ||T1||/||T2|| : 4.1061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | 0.848020 | | 1 3 | 3 1 | 54 | | 0.310876 | | 3 1 | 1 2 | 16 | | 0.302465 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 20 2 3 | 22 74 | (-) 5716 | 0.079166 | | 3 1 1 1 | 9 20 2 3 | 24 74 | (-) 5718 | 0.051844 | | 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.062605 | | 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.068240 | | 3 1 2 2 | 10 10 1 1 | 28 55 | (+) 11278 | 0.055983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.194320 Printed all double excitations greater than 0.047325 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= 0.292867 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118574 3.226566 2 0.277868 7.561172 3 0.292960 7.971840 Converged root to diff. -0.000093 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.120492232625722 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7549 % Double Excitation Contribution (+/-): 0.2186 % / 1.0265 % ||T1||/||T2|| : 8.9058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.937024 | | 3 1 | 2 3 | 32 | | -0.286550 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.025258 | | 3 1 1 1 | 4 17 1 2 | 4 44 | (-) 3358 | -0.029520 | | 3 1 1 1 | 6 17 1 2 | 6 44 | (-) 3360 | -0.022617 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.029693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198751 Printed all double excitations greater than 0.022317 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2404 % Double Excitation Contribution (+/-): 1.3932 % / 6.3665 % ||T1||/||T2|| : 3.4478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | -0.328493 | | 3 1 | 1 2 | 16 | | 0.844001 | | 3 1 | 2 2 | 17 | | -0.231231 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.077206 | | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.105286 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.063083 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.098112 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.080734 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.061851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.192084 Printed all double excitations greater than 0.055712 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4253 % Double Excitation Contribution (+/-): 0.9585 % / 4.6162 % ||T1||/||T2|| : 4.1156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | 0.847060 | | 1 3 | 3 1 | 54 | | 0.310385 | | 3 1 | 1 2 | 16 | | 0.305737 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 20 2 3 | 22 74 | (-) 5716 | 0.078864 | | 3 1 1 1 | 9 20 2 3 | 24 74 | (-) 5718 | 0.051679 | | 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.062251 | | 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.067917 | | 3 1 2 2 | 10 10 1 1 | 28 55 | (+) 11278 | 0.055608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.194345 Printed all double excitations greater than 0.047221 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= 0.277868 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118598 3.227222 2 0.278109 7.567734 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= 0.278109 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118598 3.227218 2 0.278105 7.567634 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.135346547731629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7615 % Double Excitation Contribution (+/-): 0.2170 % / 1.0216 % ||T1||/||T2|| : 8.9297 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 | 31 | | 0.937020 | | 3 1 | 2 3 | 32 | | -0.286610 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.025105 | | 3 1 1 1 | 4 17 1 2 | 4 44 | (-) 3358 | -0.029473 | | 3 1 1 1 | 6 17 1 2 | 6 44 | (-) 3360 | -0.022591 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.029509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198758 Printed all double excitations greater than 0.022258 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3560 % Double Excitation Contribution (+/-): 1.3591 % / 6.2849 % ||T1||/||T2|| : 3.4759 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | -0.332471 | | 3 1 | 1 2 | 16 | | 0.843006 | | 3 1 | 2 2 | 17 | | -0.230982 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.076834 | | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.105175 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.063024 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.096308 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.078961 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.060557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.192204 Printed all double excitations greater than 0.055296 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.118598 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118827 3.233457 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.118827 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118828 3.233461 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 -124.294624451660297 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8197 % Double Excitation Contribution (+/-): 0.2030 % / 0.9773 % ||T1||/||T2|| : 9.1503 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 | 31 | | 0.936984 | | 3 1 | 2 3 | 32 | | -0.287093 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.023809 | | 3 1 1 1 | 4 17 1 2 | 4 44 | (-) 3358 | -0.028935 | | 3 1 1 1 | 6 17 1 2 | 6 44 | (-) 3360 | -0.022299 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.027672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198816 Printed all double excitations greater than 0.021728 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 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= 0.417378 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2111490667 5.7456583809 2 0.2139940735 5.8230749537 3 0.3630752612 9.8797804300 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.202302908717058 @@ 4 2 -124.199457901928838 @@ 4 3 -124.050376714254483 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.9114 % Double Excitation Contribution : 21.0886 % ||T1||/||T2|| : 1.9344 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 | 34 | | 0.611009 | | 3 2 | 1 1 | 19 | | 0.611009 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.136141 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.132679 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.136141 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.132679 | | 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.136157 | | 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | -0.136157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9252 Printed all single excitations greater than 0.177664 Printed all double excitations greater than 0.091845 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.6743 % Double Excitation Contribution : 20.3257 % ||T1||/||T2|| : 1.9799 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 | 34 | | -0.614048 | | 3 2 | 1 1 | 19 | | 0.614048 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.131990 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.131990 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.131990 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.131990 | | 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | 0.136716 | | 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | -0.136716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9280 Printed all single excitations greater than 0.178521 Printed all double excitations greater than 0.090168 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.9315 % Double Excitation Contribution : 95.0685 % ||T1||/||T2|| : 0.2278 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 | 34 | | 0.046425 | | 3 2 | 1 1 | 19 | | 0.046425 | | 4 1 | 1 3 | 13 | | -0.205401 | | 4 1 | 3 3 | 15 | | -0.047826 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.890432 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.226200 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.226200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.044414 Printed all double excitations greater than 0.195006 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= 0.363075 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212697 5.787776 2 0.215457 5.862872 3 0.365011 9.932451 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= 0.365011 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212645 5.786359 2 0.215408 5.861540 3 0.364944 9.930640 Converged root to diff. 0.000067 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.048507655038648 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.6246 % Double Excitation Contribution : 20.3754 % ||T1||/||T2|| : 1.9768 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 | 34 | | 0.613922 | | 3 2 | 1 1 | 19 | | 0.613922 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.132423 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.128719 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.132423 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.128719 | | 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.133756 | | 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | -0.133756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9262 Printed all single excitations greater than 0.178465 Printed all double excitations greater than 0.090278 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.4036 % Double Excitation Contribution : 19.5964 % ||T1||/||T2|| : 2.0256 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 | 34 | | -0.617019 | | 3 2 | 1 1 | 19 | | 0.617019 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.127837 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.127837 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.127837 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.127837 | | 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | 0.134406 | | 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | -0.134406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9289 Printed all single excitations greater than 0.179336 Printed all double excitations greater than 0.088536 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.0178 % Double Excitation Contribution : 94.9822 % ||T1||/||T2|| : 0.2298 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 | 34 | | 0.047068 | | 3 2 | 1 1 | 19 | | 0.047068 | | 4 1 | 1 3 | 13 | | -0.207195 | | 4 1 | 3 3 | 15 | | -0.048079 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.889616 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.226486 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.226486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.044801 Printed all double excitations greater than 0.194918 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= 0.215408 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216241 5.884221 2 0.218817 5.954304 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= 0.218817 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216170 5.882299 2 0.218748 5.952426 Converged root to diff. 0.000069 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.194704339944280 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.2549 % Double Excitation Contribution : 18.7451 % ||T1||/||T2|| : 2.0820 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 | 34 | | 0.620549 | | 3 2 | 1 1 | 19 | | 0.620549 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.123728 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.119496 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.123728 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.119496 | | 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.127976 | | 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | -0.127976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9285 Printed all single excitations greater than 0.180283 Printed all double excitations greater than 0.086591 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.0624 % Double Excitation Contribution : 17.9376 % ||T1||/||T2|| : 2.1389 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 | 34 | | -0.623721 | | 3 2 | 1 1 | 19 | | 0.623721 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.118207 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.118207 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.118207 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.118207 | | 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | 0.128777 | | 3 1 2 1 | 6 24 1 3 | 24 78 | 9804 | 0.084780 | | 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | -0.128777 | | 2 1 3 1 | 6 16 1 2 | 39 43 | 8139 | -0.084780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9389 Printed all single excitations greater than 0.181177 Printed all double excitations greater than 0.084706 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.216170 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216224 5.883744 Converged root to diff. -0.000053 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.197228339476055 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.2792 % Double Excitation Contribution : 18.7208 % ||T1||/||T2|| : 2.0837 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 | 34 | | 0.620644 | | 3 2 | 1 1 | 19 | | 0.620644 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.123586 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.119348 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.123586 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.119348 | | 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.127911 | | 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | -0.127911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9285 Printed all single excitations greater than 0.180310 Printed all double excitations greater than 0.086535 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 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= 0.391037 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2119961264 5.7687080452 2 0.2134045602 5.8070334788 3 0.3158893226 8.5957857244 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.201455849113316 @@ 4 2 -124.200047415302876 @@ 4 3 -124.097562652890915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1798 % Double Excitation Contribution (+/-): 2.2438 % / 5.5764 % ||T1||/||T2|| : 3.4333 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 | 34 | | 0.660251 | | 3 2 | 1 1 | 19 | | 0.660251 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.068558 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.064726 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.068558 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.064726 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | -0.071270 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | 0.073289 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | -0.071270 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | 0.073289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.192021 Printed all double excitations greater than 0.055929 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7041 % Double Excitation Contribution (+/-): 2.3048 % / 5.9911 % ||T1||/||T2|| : 3.3248 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 | 34 | | -0.658853 | | 3 2 | 1 1 | 19 | | 0.658853 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.071569 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.065865 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.071569 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.065865 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.071932 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.073810 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | -0.071932 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | 0.073810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.191524 Printed all double excitations greater than 0.057605 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8189 % Double Excitation Contribution (+/-): 11.9657 % / 85.2154 % ||T1||/||T2|| : 0.1703 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 | 34 | | -0.115825 | | 3 2 | 1 1 | 19 | | 0.115825 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | 0.313365 | | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.825500 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.234570 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.234570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.033579 Printed all double excitations greater than 0.197161 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= 0.315889 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213685 5.814655 2 0.215271 5.857819 3 0.319321 8.689157 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= 0.319321 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213615 5.812763 2 0.215192 5.855683 3 0.319171 8.685083 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= 0.319171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213613 5.812717 2 0.215191 5.855640 3 0.319178 8.685262 Converged root to diff. -0.000007 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.094274466859432 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5886 % Double Excitation Contribution (+/-): 2.1401 % / 5.2714 % ||T1||/||T2|| : 3.5345 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 | 34 | | 0.661923 | | 3 2 | 1 1 | 19 | | 0.661923 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.065382 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.061291 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.065382 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.061291 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | -0.069337 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | 0.071501 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | -0.069337 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | 0.071501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.192446 Printed all double excitations greater than 0.054448 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1254 % Double Excitation Contribution (+/-): 2.1951 % / 5.6795 % ||T1||/||T2|| : 3.4204 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 | 34 | | -0.660587 | | 3 2 | 1 1 | 19 | | 0.660587 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.068657 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.062532 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.068657 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.062532 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.069931 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.071976 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | -0.069931 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | 0.071976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.191964 Printed all double excitations greater than 0.056123 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8828 % Double Excitation Contribution (+/-): 11.7100 % / 85.4072 % ||T1||/||T2|| : 0.1723 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 | 34 | | -0.117194 | | 3 2 | 1 1 | 19 | | 0.117194 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | 0.309840 | | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.827106 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.235267 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.235267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.033958 Printed all double excitations greater than 0.197096 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= 0.215191 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215642 5.867910 2 0.217437 5.916772 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= 0.217437 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215593 5.866594 2 0.217383 5.915287 Converged root to diff. 0.000055 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.196069168287892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0678 % Double Excitation Contribution (+/-): 2.0166 % / 4.9156 % ||T1||/||T2|| : 3.6641 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 | 34 | | 0.663878 | | 3 2 | 1 1 | 19 | | 0.663878 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.061585 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.057202 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.061585 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.057202 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | -0.066990 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | 0.069263 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | -0.066990 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | 0.069263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.192943 Printed all double excitations greater than 0.052658 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6217 % Double Excitation Contribution (+/-): 2.0647 % / 5.3136 % ||T1||/||T2|| : 3.5431 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 | 34 | | -0.662627 | | 3 2 | 1 1 | 19 | | 0.662627 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.065151 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.058558 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.065151 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.058558 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.067506 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.069651 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | -0.067506 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | 0.069651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.192480 Printed all double excitations greater than 0.054326 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.215593 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215636 5.867759 Converged root to diff. -0.000043 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.197815786026794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0738 % Double Excitation Contribution (+/-): 2.0150 % / 4.9112 % ||T1||/||T2|| : 3.6658 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 | 34 | | 0.663898 | | 3 2 | 1 1 | 19 | | 0.663898 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.061541 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.057163 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.061541 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.057163 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | -0.066970 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | 0.069237 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | -0.066970 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | 0.069237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.192950 Printed all double excitations greater than 0.052635 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.0452352985 Total MP2 energy: -124.3834187276 Total CC2 energy: -124.3965864237 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2006255 | 5.45930 | 44032.217 | 87.02 | | ^1A1 | 2 | 0.2009289 | 5.46755 | 44098.792 | 89.77 | | ^1A1 | 3 | 0.3320953 | 9.03677 | 72886.484 | 93.97 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1957111 | 5.32557 | 42953.617 | 96.02 | | ^3A1 | 2 | 0.2001712 | 5.44693 | 43932.493 | 95.75 | | ^3A1 | 3 | 0.2309657 | 6.28490 | 50691.112 | 99.07 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1908245 | 5.19260 | 41881.136 | 93.13 | | ^1B1 | 2 | 0.3081522 | 8.38525 | 67631.582 | 90.81 | | ^1B1 | 3 | 0.3600467 | 9.79737 | 79021.124 | 92.63 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1077773 | 2.93277 | 23654.391 | 99.29 | | ^3B1 | 2 | 0.2842872 | 7.73585 | 62393.830 | 97.08 | | ^3B1 | 3 | 0.2967432 | 8.07479 | 65127.595 | 96.98 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1908245 | 5.19260 | 41881.136 | 93.13 | | ^1B2 | 2 | 0.3081522 | 8.38525 | 67631.582 | 90.81 | | ^1B2 | 3 | 0.3600467 | 9.79737 | 79021.124 | 92.63 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1077773 | 2.93277 | 23654.391 | 99.29 | | ^3B2 | 2 | 0.2842872 | 7.73585 | 62393.830 | 97.08 | | ^3B2 | 3 | 0.2967432 | 8.07479 | 65127.595 | 96.98 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2009279 | 5.46753 | 44098.577 | 87.49 | | ^1A2 | 2 | 0.2028647 | 5.52023 | 44523.665 | 88.23 | | ^1A2 | 3 | 0.4963932 | 13.50755 | 108945.716 | 88.01 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2001708 | 5.44693 | 43932.421 | 95.75 | | ^3A2 | 2 | 0.2025132 | 5.51067 | 44446.520 | 95.48 | | ^3A2 | 3 | 0.4972500 | 13.53086 | 109133.751 | 95.25 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1959608798 2 ^1A1 -124.1956575418 3 ^1A1 -124.0644911645 1 ^3A1 -124.2008753447 2 ^3A1 -124.1964152551 3 ^3A1 -124.1656207198 1 ^1B1 -124.2057619262 2 ^1B1 -124.0884342601 3 ^1B1 -124.0365396896 1 ^3B1 -124.2888090871 2 ^3B1 -124.1122992138 3 ^3B1 -124.0998432635 1 ^1B2 -124.2057619262 2 ^1B2 -124.0884342601 3 ^1B2 -124.0365396896 1 ^3B2 -124.2888090871 2 ^3B2 -124.1122992138 3 ^3B2 -124.0998432635 1 ^1A2 -124.1956585204 2 ^1A2 -124.1937216778 3 ^1A2 -123.9001932131 1 ^3A2 -124.1964155826 2 ^3A2 -124.1940731754 3 ^3A2 -123.8993364610 Total SCF energy: -124.0452352985 Total RSTAR energy: -124.3965864237 Total CCSD energy: -124.3951375801 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2412687 | 6.56525 | 52952.352 | 92.05 | | ^1A1 | 2 | 0.2573154 | 7.00191 | 56474.207 | 92.16 | | ^1A1 | 3 | 0.3485274 | 9.48391 | 76492.911 | 91.75 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2283555 | 6.21387 | 50118.237 | 97.87 | | ^3A1 | 2 | 0.2338456 | 6.36326 | 51323.168 | 98.52 | | ^3A1 | 3 | 0.2374550 | 6.46148 | 52115.350 | 97.15 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1986068 | 5.40437 | 43589.156 | 92.72 | | ^1B1 | 2 | 0.3123547 | 8.49960 | 68553.934 | 91.03 | | ^1B1 | 3 | 0.3632265 | 9.88390 | 79719.000 | 86.85 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1169209 | 3.18158 | 25661.169 | 99.23 | | ^3B1 | 2 | 0.2908159 | 7.91350 | 63826.705 | 97.37 | | ^3B1 | 3 | 0.3024660 | 8.23052 | 66383.610 | 97.09 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1986068 | 5.40437 | 43589.156 | 92.72 | | ^1B2 | 2 | 0.3123547 | 8.49960 | 68553.934 | 91.03 | | ^1B2 | 3 | 0.3632265 | 9.88390 | 79719.000 | 86.85 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1169209 | 3.18158 | 25661.169 | 99.23 | | ^3B2 | 2 | 0.2908159 | 7.91350 | 63826.705 | 97.37 | | ^3B2 | 3 | 0.3024660 | 8.23052 | 66383.610 | 97.09 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2412676 | 6.56523 | 52952.116 | 91.27 | | ^1A2 | 2 | 0.2431377 | 6.61611 | 53362.552 | 92.14 | | ^1A2 | 3 | 0.4173779 | 11.35743 | 91603.864 | 8.10 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2374520 | 6.46140 | 52114.691 | 97.15 | | ^3A2 | 2 | 0.2410978 | 6.56060 | 52914.841 | 96.86 | | ^3A2 | 3 | 0.3910366 | 10.64065 | 85822.615 | 3.67 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1538689091 2 ^1A1 -124.1378221587 3 ^1A1 -124.0466102290 1 ^3A1 -124.1667820900 2 ^3A1 -124.1612920178 3 ^3A1 -124.1576825696 1 ^1B1 -124.1965307687 2 ^1B1 -124.0827828696 3 ^1B1 -124.0319110883 1 ^3B1 -124.2782166916 2 ^3B1 -124.1043217095 3 ^3B1 -124.0926715929 1 ^1B2 -124.1965307687 2 ^1B2 -124.0827828696 3 ^1B2 -124.0319110883 1 ^3B2 -124.2782166916 2 ^3B2 -124.1043217095 3 ^3B2 -124.0926715929 1 ^1A2 -124.1538699838 2 ^1A2 -124.1519999010 3 ^1A2 -123.9777596626 1 ^3A2 -124.1576855731 2 ^3A2 -124.1540398215 3 ^3A2 -124.0041009699 Total SCF energy: -124.0452352985 Total RSTAR energy: -124.3951375801 Total CC3 energy: -124.4134519755 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2162232 | 5.88373 | 47455.509 | 83.89 | | ^1A1 | 2 | 0.2208469 | 6.00955 | 48470.296 | 79.77 | | ^1A1 | 3 | 0.3377839 | 9.19157 | 74135.003 | 87.37 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2108418 | 5.73730 | 46274.424 | 93.42 | | ^3A1 | 2 | 0.2156309 | 5.86762 | 47325.511 | 93.08 | | ^3A1 | 3 | 0.2313101 | 6.29427 | 50766.699 | 98.27 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1944777 | 5.29201 | 42682.923 | 89.30 | | ^1B1 | 2 | 0.3022198 | 8.22382 | 66329.579 | 82.12 | | ^1B1 | 3 | 0.3406190 | 9.26871 | 74757.231 | 71.89 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1188275 | 3.23346 | 26079.627 | 98.82 | | ^3B1 | 2 | 0.2781054 | 7.56763 | 61037.086 | 92.36 | | ^3B1 | 3 | 0.2929597 | 7.97184 | 64297.231 | 94.43 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1944777 | 5.29201 | 42682.923 | 89.30 | | ^1B2 | 2 | 0.3022198 | 8.22382 | 66329.579 | 82.12 | | ^1B2 | 3 | 0.3406190 | 9.26871 | 74757.231 | 71.89 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1188275 | 3.23346 | 26079.627 | 98.82 | | ^3B2 | 2 | 0.2781054 | 7.56763 | 61037.086 | 92.36 | | ^3B2 | 3 | 0.2929597 | 7.97184 | 64297.231 | 94.43 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2162236 | 5.88374 | 47455.602 | 81.28 | | ^1A2 | 2 | 0.2187476 | 5.95243 | 48009.556 | 82.06 | | ^1A2 | 3 | 0.3649443 | 9.93064 | 80096.019 | 5.02 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2156362 | 5.86776 | 47326.673 | 93.07 | | ^3A2 | 2 | 0.2173828 | 5.91529 | 47710.011 | 92.62 | | ^3A2 | 3 | 0.3191775 | 8.68526 | 70051.365 | 2.88 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1972287646 2 ^1A1 -124.1926050531 3 ^1A1 -124.0756680462 1 ^3A1 -124.2026101824 2 ^3A1 -124.1978210781 3 ^3A1 -124.1821418713 1 ^1B1 -124.2189742690 2 ^1B1 -124.1112321734 3 ^1B1 -124.0728329666 1 ^3B1 -124.2946244517 2 ^3B1 -124.1353465477 3 ^3B1 -124.1204922326 1 ^1B2 -124.2189742690 2 ^1B2 -124.1112321734 3 ^1B2 -124.0728329666 1 ^3B2 -124.2946244517 2 ^3B2 -124.1353465477 3 ^3B2 -124.1204922326 1 ^1A2 -124.1972283395 2 ^1A2 -124.1947043399 3 ^1A2 -124.0485076550 1 ^3A2 -124.1978157860 2 ^3A2 -124.1960691683 3 ^3A2 -124.0942744669 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 17104.208 1774.575 Date and time (Linux) : Wed Oct 9 17:00:43 2019 Host name : nazare086.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 hours 45 minutes 5 seconds Total wall time used in DALTON: 29 minutes 35 seconds Date and time (Linux) : Wed Oct 9 17:00:43 2019 Host name : nazare086.cluster