************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 15:29:57 2019 Host name : nazare079.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 1.400 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 5.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 5 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.51363560 Isotope 1 5 : 0.00000000 0.00000000 -0.88636440 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- B 11.009305 F 18.998403 Total mass: 30.007708 amu Natural abundance: 80.100 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 -0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- B 1 5.0000 27 15 [9s4p1d|3s2p1d] F 1 9.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 54 30 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 B : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.8863644034 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5136355966 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 B z 3 2 F z 6 Symmetry B1 ( 2) 3 B x 1 4 F x 4 Symmetry B2 ( 3) 5 B y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- B F ------ ------ B : 0.000000 F : 0.740848 0.000000 Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 0.740848 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 3.825626 0.000000 1.000000 0.000000 IC 3.825626 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 132103.61 MHz ( 4.406502 cm-1) @ Nuclear repulsion energy : 32.142857142857 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 6 6 2 Symmetry A1 ( 1) 1 B s 1 2 B s 2 3 B s 3 4 B pz 6 5 B pz 9 6 B dxx 10 7 B dyy 13 8 B dzz 15 9 F s 16 10 F s 17 11 F s 18 12 F pz 21 13 F pz 24 14 F dxx 25 15 F dyy 28 16 F dzz 30 Symmetry B1 ( 2) 17 B px 4 18 B px 7 19 B dxz 12 20 F px 19 21 F px 22 22 F dxz 27 Symmetry B2 ( 3) 23 B py 5 24 B py 8 25 B dyz 14 26 F py 20 27 F py 23 28 F dyz 29 Symmetry A2 ( 4) 29 B dxy 11 30 F dxy 26 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 -0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 -0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 -0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.19089835 0.48521518 1.61850363 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 28697 ( 26.5% ) HERMIT - Megabytes written: 0.330 Total CPU time used in HERMIT: 0.09 seconds Total wall time used in HERMIT: 0.04 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.391464 -7.826196 -1.788232 -0.746174 -0.325980 -0.107055 Huckel EWMO eigenvalues for symmetry : 2 -0.838697 -0.201203 Huckel EWMO eigenvalues for symmetry : 3 -0.838697 -0.201203 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:29:57 2019 Host name : nazare079.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -122.312699747 3.96D+00 -1.22D+02 5 1 1 0 Virial theorem: -V/T = 1.971022 @ MULPOP B -0.17; F 0.17; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -122.930517151 1.23D+00 -6.18D-01 5 1 1 0 Virial theorem: -V/T = 1.939442 @ MULPOP B -0.54; F 0.54; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -122.980524195 2.68D-01 -5.00D-02 5 1 1 0 Virial theorem: -V/T = 1.956590 @ MULPOP B -0.80; F 0.80; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -122.985112305 5.88D-02 -4.59D-03 5 1 1 0 Virial theorem: -V/T = 1.954192 @ MULPOP B -0.79; F 0.79; ----------------------------------------------------------------------------- @ 5 -122.985459011 1.29D-02 -3.47D-04 5 1 1 0 Virial theorem: -V/T = 1.954544 @ MULPOP B -0.81; F 0.81; ----------------------------------------------------------------------------- @ 6 -122.985486193 2.09D-03 -2.72D-05 5 1 1 0 Virial theorem: -V/T = 1.954475 @ MULPOP B -0.81; F 0.81; ----------------------------------------------------------------------------- @ 7 -122.985486959 3.45D-04 -7.66D-07 5 1 1 0 Virial theorem: -V/T = 1.954489 @ MULPOP B -0.82; F 0.82; ----------------------------------------------------------------------------- @ 8 -122.985486974 3.86D-05 -1.50D-08 5 1 1 0 Virial theorem: -V/T = 1.954486 @ MULPOP B -0.82; F 0.82; ----------------------------------------------------------------------------- @ 9 -122.985486974 2.84D-06 -1.72D-10 5 1 1 0 Virial theorem: -V/T = 1.954487 @ MULPOP B -0.82; F 0.82; ----------------------------------------------------------------------------- @ 10 -122.985486974 3.58D-07 -5.40D-13 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -122.985486973989 3.58D-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 -26.47417867 -7.72454007 -1.95646590 -1.00601671 -0.34695373 0.23191246 0.44251002 0.88200057 0.95598333 1.45637733 1.74653243 2.44412365 3.60006186 3.84596290 6.20178342 8.04451750 2 B1 -1.03344690 0.19268022 0.60829505 1.28434668 1.42838073 4.36323431 3 B2 -1.03344690 0.19268022 0.60829505 1.28434668 1.42838073 4.36323431 4 A2 0.88200057 3.84596290 E(LUMO) : 0.19268022 au (symmetry 2) - E(HOMO) : -0.34695373 au (symmetry 1) ------------------------------------------ gap : 0.53963395 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.031 0.007 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -122.985486973989 @ Nuclear repulsion: 32.142857142857 @ Electronic energy: -155.128344116846 @ Final gradient norm: 0.000000357925 Date and time (Linux) : Wed Oct 9 15:29:57 2019 Host name : nazare079.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :s -0.0014 1.0030 -0.0586 0.0185 -0.0403 -0.0648 -0.1367 2 B :s -0.0037 0.0560 0.6909 -0.6403 0.5405 -0.2509 -0.9111 3 B :s 0.0016 -0.0315 -0.4023 0.4150 0.3532 1.2199 2.3515 4 B :pz -0.0025 0.0361 0.5439 -0.6351 -0.5543 0.2102 1.0388 5 B :pz 0.0014 -0.0175 -0.2733 0.3393 0.1147 1.0345 -1.1127 6 B :dxx 0.0005 -0.0014 -0.0154 0.0125 0.0116 -0.0774 -0.2530 7 B :dyy 0.0005 -0.0014 -0.0154 0.0125 0.0116 -0.0774 -0.2530 8 B :dzz -0.0001 0.0047 0.0577 -0.0633 -0.0357 0.0043 -0.2392 9 F :s 1.0015 -0.0045 0.0104 -0.0183 -0.0127 0.0178 0.0267 10 F :s 0.0104 0.0487 1.0285 0.1269 -0.2064 -0.1932 0.1244 11 F :s -0.0032 -0.0657 -0.5902 0.6438 0.0941 -0.7940 -0.5513 12 F :pz -0.0040 -0.0440 -0.2677 1.0381 0.0554 -0.1164 -0.0639 13 F :pz 0.0022 0.0307 0.1886 -0.2521 -0.0751 -0.0886 0.4564 14 F :dxx -0.0013 -0.0024 0.0015 0.0036 0.0055 0.0138 0.0079 15 F :dyy -0.0013 -0.0024 0.0015 0.0036 0.0055 0.0138 0.0079 16 F :dzz -0.0005 0.0071 0.0228 -0.0217 -0.0150 0.0002 -0.0203 Orbital 8 9 10 11 12 13 14 1 B :s -0.0000 -0.3184 0.9382 -0.1349 0.5330 1.4269 -0.0000 2 B :s -0.0000 -1.5573 4.3252 0.7826 1.1136 5.7671 -0.0000 3 B :s 0.0000 0.3873 -2.4740 1.1672 -1.3768 -3.3023 -0.0000 4 B :pz -0.0000 0.0642 -0.4227 -0.4944 -0.7438 3.3948 -0.0000 5 B :pz 0.0000 -0.4598 -0.4033 0.4686 0.5611 -1.5344 0.0000 6 B :dxx -0.4943 0.4407 -0.2002 -0.5103 0.5372 -0.2677 0.1336 7 B :dyy 0.4943 0.4407 -0.2002 -0.5103 0.5372 -0.2677 -0.1336 8 B :dzz -0.0000 -0.4767 -1.0036 -0.7464 -0.1150 0.5092 -0.0000 9 F :s -0.0000 -0.0271 -0.0835 0.2886 0.7425 -0.2209 0.0000 10 F :s -0.0000 -0.2668 -0.5062 1.2864 2.8018 -0.9731 0.0000 11 F :s 0.0000 1.3328 0.9950 -1.1640 -3.7634 -2.6838 0.0000 12 F :pz 0.0000 0.4251 -0.6069 0.7687 -0.6263 0.9461 -0.0000 13 F :pz -0.0000 -0.3658 2.1070 -0.8836 1.4754 -0.0293 0.0000 14 F :dxx -0.0237 0.0094 -0.0342 0.0782 0.0440 -0.2031 -0.5115 15 F :dyy 0.0237 0.0094 -0.0342 0.0782 0.0440 -0.2031 0.5115 16 F :dzz 0.0000 -0.0230 0.0132 0.0206 0.3273 0.3932 -0.0000 Orbital 15 1 B :s 4.3116 2 B :s 13.8875 3 B :s -8.0762 4 B :pz 5.4596 5 B :pz -2.7521 6 B :dxx -0.3587 7 B :dyy -0.3587 8 B :dzz 0.1652 9 F :s 0.1968 10 F :s 0.5892 11 F :s -7.5381 12 F :pz 0.9155 13 F :pz 2.4071 14 F :dxx 0.2813 15 F :dyy 0.2813 16 F :dzz -0.4923 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :px -0.4521 -0.1849 1.7866 1.6845 0.6202 1.6469 2 B :px 0.2215 -0.9824 -1.4193 -0.2813 -0.5255 -0.7250 3 B :dxz -0.0941 -0.0395 -0.2674 1.4889 0.7877 0.7298 4 F :px -0.9507 0.3146 -0.3085 0.4259 -1.2563 0.0428 5 F :px 0.2138 0.2085 -0.1672 -2.5494 0.8507 -1.2076 6 F :dxz 0.0502 -0.0095 -0.0416 -0.0705 0.0041 1.1343 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :py -0.4521 -0.1849 1.7866 1.6845 0.6202 1.6469 2 B :py 0.2215 -0.9824 -1.4193 -0.2813 -0.5255 -0.7250 3 B :dyz -0.0941 -0.0395 -0.2674 1.4889 0.7877 0.7298 4 F :py -0.9507 0.3146 -0.3085 0.4259 -1.2563 0.0428 5 F :py 0.2138 0.2085 -0.1672 -2.5494 0.8507 -1.2076 6 F :dyz 0.0502 -0.0095 -0.0416 -0.0705 0.0041 1.1343 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 B :dxy -0.9887 -0.2672 2 F :dxy -0.0475 1.0231 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 15:29:57 2019 Host name : nazare079.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster MP2 energy : -123.2226618737616377 Iter. 1: Coupled cluster CC2 energy : -123.2225737041821247 Iter. 2: Coupled cluster CC2 energy : -123.2238395951484762 Iter. 3: Coupled cluster CC2 energy : -123.2240059449467680 Iter. 4: Coupled cluster CC2 energy : -123.2239826175863584 Iter. 5: Coupled cluster CC2 energy : -123.2239814485471072 Iter. 6: Coupled cluster CC2 energy : -123.2239820702807975 Iter. 7: Coupled cluster CC2 energy : -123.2239820835324196 Iter. 8: Coupled cluster CC2 energy : -123.2239820673893576 Iter. 9: Coupled cluster CC2 energy : -123.2239820678927344 CC2 energy converged to within 0.10D-07 is -123.223982067893 Final 2-norm of the CC vector function: 2.77685067D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -122.9854869740 Total MP2 energy: -123.2226618738 Total CC2 energy: -123.2239820679 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3902 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3467860275 9.4365278341 2 0.5488601657 14.9352448461 3 0.8203501937 22.3228643067 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -122.877196040348707 @@ 1 2 -122.675121902205191 @@ 1 3 -122.403631874220821 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8685 % Double Excitation Contribution : 2.1315 % ||T1||/||T2|| : 6.7760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.987810 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.053319 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.091064 | | 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | -0.033284 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.040863 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.040863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.197857 Printed all double excitations greater than 0.029200 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6022 % Double Excitation Contribution : 1.3978 % ||T1||/||T2|| : 8.3989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.987818 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.056561 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.038080 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.031017 | | 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | 0.028470 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.038080 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.031016 | | 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | 0.028470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198597 Printed all double excitations greater than 0.023646 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1471 % Double Excitation Contribution : 3.8529 % ||T1||/||T2|| : 4.9954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.952008 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | -0.053238 | | 1 1 1 1 | 2 1 5 4 | 46 34 | 1069 | -0.045476 | | 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | -0.056555 | | 2 1 2 1 | 4 1 1 4 | 59 34 | 1745 | 0.061092 | | 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | -0.056555 | | 3 1 3 1 | 4 1 1 4 | 64 34 | 2050 | 0.061092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.196109 Printed all double excitations greater than 0.039258 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 56 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3194752503 8.6933637816 2 0.4392743735 11.9532637497 3 0.7889558033 21.4685794871 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -122.904506817586920 @@ 1 2 -122.784707694435554 @@ 1 3 -122.435026264634800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5695 % Double Excitation Contribution (+/-): 0.0846 % / 0.3459 % ||T1||/||T2|| : 15.2089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.991790 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.032589 | | 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | -0.023046 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.019711 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.019711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.199569 Printed all double excitations greater than 0.013122 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.8353 % Double Excitation Contribution (+/-): 0.0288 % / 0.1359 % ||T1||/||T2|| : 24.6237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.993669 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.011565 | | 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | -0.010168 | | 1 1 1 1 | 5 2 5 5 | 49 46 | (-) 1222 | 0.008648 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | 0.013214 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | 0.013213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199835 Printed all double excitations greater than 0.008116 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8023 % Double Excitation Contribution (+/-): 0.4828 % / 0.7150 % ||T1||/||T2|| : 9.0825 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | -0.841538 | | 2 2 | 1 1 | 56 | | -0.332989 | | 3 3 | 1 1 | 61 | | -0.332970 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.026479 | | 2 1 2 1 | 4 1 1 4 | 59 34 | (+) 1745 | -0.022446 | | 2 1 2 1 | 4 1 1 4 | 59 34 | (-) 1745 | -0.026938 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.026478 | | 3 1 3 1 | 4 1 1 4 | 64 34 | (+) 2050 | -0.022446 | | 3 1 3 1 | 4 1 1 4 | 64 34 | (-) 2050 | -0.026938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.198799 Printed all double excitations greater than 0.021888 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3113929049 8.4734319757 2 0.6084324549 16.5562892950 3 0.7841392185 21.3375135496 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -122.912589162984077 @@ 2 2 -122.615549613031419 @@ 2 3 -122.439842849358641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6576 % Double Excitation Contribution : 2.3424 % ||T1||/||T2|| : 6.4569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.986209 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.056422 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.092603 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.032294 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.051860 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.032294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.197644 Printed all double excitations greater than 0.030610 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9525 % Double Excitation Contribution : 2.0475 % ||T1||/||T2|| : 6.9166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.984865 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.034572 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.084108 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.043770 | | 2 1 1 1 | 1 5 2 4 | 6 38 | 1412 | 0.033655 | | 4 3 1 1 | 2 2 3 4 | 6 17 | 2796 | 0.033655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.197942 Printed all double excitations greater than 0.028618 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8535 % Double Excitation Contribution : 4.1465 % ||T1||/||T2|| : 4.8080 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | -0.957388 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.048863 | | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.073123 | | 2 1 1 1 | 1 6 2 3 | 6 28 | 1032 | -0.045421 | | 2 1 1 1 | 3 6 2 3 | 8 28 | 1034 | -0.060414 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.063904 | | 2 1 1 1 | 1 6 3 3 | 11 28 | 1037 | -0.043772 | | 2 1 1 1 | 3 6 3 3 | 13 28 | 1039 | -0.059313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.195810 Printed all double excitations greater than 0.040726 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2292201887 6.2373986239 2 0.5277472608 14.3607334799 3 0.7719098726 21.0047361198 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -122.994761879172799 @@ 2 2 -122.696234807075584 @@ 2 3 -122.452072195253976 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7350 % Double Excitation Contribution (+/-): 0.0443 % / 0.2207 % ||T1||/||T2|| : 19.3997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.964188 | | 2 1 | 2 5 | 22 | | -0.255230 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.011250 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.024443 | | 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.013057 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.010868 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.012400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.199735 Printed all double excitations greater than 0.010296 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7676 % Double Excitation Contribution (+/-): 0.0488 % / 0.1836 % ||T1||/||T2|| : 20.7199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.250447 | | 2 1 | 2 5 | 22 | | 0.966097 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.010776 | | 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.009759 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.014854 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.012741 | | 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.011735 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.012068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9985 Printed all single excitations greater than 0.199767 Printed all double excitations greater than 0.009641 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5151 % Double Excitation Contribution (+/-): 0.5009 % / 0.9840 % ||T1||/||T2|| : 8.1452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.958119 | | 2 1 | 2 4 | 17 | | -0.232067 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.024713 | | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.029142 | | 2 1 1 1 | 3 6 2 3 | 8 28 | (+) 1034 | 0.030829 | | 2 1 1 1 | 3 6 2 3 | 8 28 | (-) 1034 | -0.029513 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.027482 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.031498 | | 2 1 1 1 | 3 6 3 3 | 13 28 | (+) 1039 | 0.026620 | | 2 1 1 1 | 3 6 3 3 | 13 28 | (-) 1039 | -0.029314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198510 Printed all double excitations greater than 0.024371 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3113929049 8.4734319757 2 0.6084324549 16.5562892950 3 0.7841392185 21.3375135496 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -122.912589162984077 @@ 3 2 -122.615549613031448 @@ 3 3 -122.439842849358641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6576 % Double Excitation Contribution : 2.3424 % ||T1||/||T2|| : 6.4569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.986209 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.056422 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.092603 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.032294 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.051860 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.032294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.197644 Printed all double excitations greater than 0.030610 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9525 % Double Excitation Contribution : 2.0475 % ||T1||/||T2|| : 6.9166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.984865 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.034572 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.084108 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.043770 | | 3 1 1 1 | 1 5 2 4 | 6 38 | 1412 | -0.033655 | | 4 2 1 1 | 2 2 3 4 | 6 17 | 2796 | 0.033655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.197942 Printed all double excitations greater than 0.028618 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8535 % Double Excitation Contribution : 4.1465 % ||T1||/||T2|| : 4.8080 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | -0.957388 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.048863 | | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.063904 | | 3 1 1 1 | 1 6 2 3 | 6 28 | 1032 | -0.043772 | | 3 1 1 1 | 3 6 2 3 | 8 28 | 1034 | -0.059313 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.073123 | | 3 1 1 1 | 1 6 3 3 | 11 28 | 1037 | -0.045421 | | 3 1 1 1 | 3 6 3 3 | 13 28 | 1039 | -0.060414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.195810 Printed all double excitations greater than 0.040726 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2292201887 6.2373986239 2 0.5277472608 14.3607334798 3 0.7719098726 21.0047361198 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -122.994761879172799 @@ 3 2 -122.696234807075598 @@ 3 3 -122.452072195253976 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7350 % Double Excitation Contribution (+/-): 0.0443 % / 0.2207 % ||T1||/||T2|| : 19.3997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.964188 | | 3 1 | 2 5 | 22 | | -0.255230 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.011250 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.024443 | | 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.013057 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.012400 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.010868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.199735 Printed all double excitations greater than 0.010296 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7676 % Double Excitation Contribution (+/-): 0.0488 % / 0.1836 % ||T1||/||T2|| : 20.7199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.250447 | | 3 1 | 2 5 | 22 | | 0.966097 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.010776 | | 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.009759 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.014854 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.012741 | | 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.011735 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.012068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9985 Printed all single excitations greater than 0.199767 Printed all double excitations greater than 0.009641 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5151 % Double Excitation Contribution (+/-): 0.5009 % / 0.9840 % ||T1||/||T2|| : 8.1452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.958119 | | 3 1 | 2 4 | 17 | | -0.232067 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.024713 | | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.031498 | | 3 1 1 1 | 3 6 2 3 | 8 28 | (-) 1034 | -0.029314 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.029142 | | 3 1 1 1 | 3 6 3 3 | 13 28 | (+) 1039 | 0.030829 | | 3 1 1 1 | 3 6 3 3 | 13 28 | (-) 1039 | -0.029513 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.027482 | | 2 2 3 1 | 4 5 1 4 | 19 20 | (+) 2869 | -0.026620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198510 Printed all double excitations greater than 0.024371 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.801 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8453193469 23.0023095274 2 0.8467796574 23.0420465986 3 0.8766755244 23.8555545217 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -122.378662721038552 @@ 4 2 -122.377202410495713 @@ 4 3 -122.347306543500423 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5601 % Double Excitation Contribution : 5.4399 % ||T1||/||T2|| : 4.1693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.659389 | | 3 2 | 1 1 | 11 | | 0.659389 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.135605 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.046967 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.046967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.194484 Printed all double excitations greater than 0.046647 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6356 % Double Excitation Contribution : 3.3644 % ||T1||/||T2|| : 5.3594 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.675916 | | 3 2 | 1 1 | 11 | | -0.675916 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.041782 | | 4 1 1 1 | 1 3 5 4 | 9 36 | 2153 | -0.036955 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.041782 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.041782 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.041782 | | 2 1 3 1 | 4 8 1 5 | 19 52 | 2483 | 0.036955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.196607 Printed all double excitations greater than 0.036685 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1803 % Double Excitation Contribution : 7.8197 % ||T1||/||T2|| : 3.4334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 9 | | -0.936007 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.241151 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.059896 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.059896 | | 3 2 1 1 | 2 2 5 5 | 22 22 | 820 | -0.056544 | | 4 1 1 1 | 2 7 4 3 | 8 29 | 2012 | 0.058296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.192021 Printed all double excitations greater than 0.055927 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8097786044 22.0351967300 2 0.8446011365 22.9827660282 3 0.8533413993 23.2206006779 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -122.414203463469178 @@ 4 2 -122.379380931440693 @@ 4 3 -122.370640668620766 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3778 % Double Excitation Contribution (+/-): 0.1893 % / 0.4329 % ||T1||/||T2|| : 12.6380 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.493519 | | 3 2 | 1 1 | 11 | | 0.493519 | | 4 1 | 1 5 | 9 | | -0.675303 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 3 | 17 11 | (-) 397 | -0.003272 | | 3 2 1 1 | 3 1 4 3 | 18 11 | (-) 398 | -0.003322 | | 3 2 1 1 | 5 1 4 3 | 20 11 | (-) 400 | 0.004039 | | 3 2 1 1 | 1 2 3 4 | 11 17 | (-) 619 | 0.003272 | | 3 2 1 1 | 1 3 3 4 | 11 18 | (-) 657 | 0.003322 | | 3 2 1 1 | 1 5 3 4 | 11 20 | (-) 733 | -0.004039 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.004321 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.004321 | | 1 2 3 1 | 1 1 1 3 | 28 11 | (-) 408 | 0.003178 | | 1 2 3 1 | 7 1 1 3 | 34 11 | (-) 414 | 0.004254 | | 1 2 3 1 | 10 1 1 3 | 37 11 | (-) 417 | 0.003167 | | 1 2 3 1 | 11 1 1 3 | 38 11 | (-) 418 | -0.005009 | | 1 2 3 1 | 1 1 1 5 | 28 21 | (-) 788 | -0.006025 | | 1 2 3 1 | 10 1 1 5 | 37 21 | (+) 797 | 0.004158 | | 1 2 3 1 | 1 2 1 5 | 28 22 | (-) 826 | 0.005054 | | 1 2 3 1 | 10 2 1 5 | 37 22 | (+) 835 | -0.005566 | | 3 1 1 2 | 1 1 3 1 | 11 26 | (-) 961 | -0.003167 | | 3 1 1 2 | 1 1 5 1 | 21 26 | (+) 971 | 0.004158 | | 3 1 1 2 | 2 1 5 1 | 22 26 | (+) 972 | -0.005566 | | 3 1 1 2 | 1 2 3 1 | 11 27 | (-) 999 | 0.005009 | | 3 1 1 2 | 1 5 3 1 | 11 30 | (-) 1113 | 0.003178 | | 3 1 1 2 | 1 5 5 1 | 21 30 | (-) 1123 | -0.006025 | | 3 1 1 2 | 2 5 5 1 | 22 30 | (-) 1124 | 0.005054 | | 3 1 1 2 | 1 11 3 1 | 11 36 | (-) 1341 | 0.004254 | | 4 1 1 1 | 1 7 3 3 | 5 29 | (-) 2009 | -0.009086 | | 4 1 1 1 | 2 7 3 3 | 6 29 | (-) 2010 | -0.010008 | | 4 1 1 1 | 2 7 4 3 | 8 29 | (-) 2012 | -0.009665 | | 4 1 1 1 | 2 8 1 3 | 2 30 | (-) 2026 | -0.005505 | | 4 1 1 1 | 2 2 2 4 | 4 35 | (+) 2128 | -0.007299 | | 4 1 1 1 | 2 2 2 4 | 4 35 | (-) 2128 | 0.007839 | | 4 1 1 1 | 1 2 4 4 | 7 35 | (+) 2131 | 0.006930 | | 4 1 1 1 | 1 2 4 4 | 7 35 | (-) 2131 | -0.007438 | | 4 1 1 1 | 2 2 4 4 | 8 35 | (+) 2132 | -0.006046 | | 4 1 1 1 | 2 2 4 4 | 8 35 | (-) 2132 | 0.007063 | | 4 1 1 1 | 1 2 5 4 | 9 35 | (+) 2133 | 0.005792 | | 4 1 1 1 | 1 2 5 4 | 9 35 | (-) 2133 | -0.005920 | | 4 1 1 1 | 1 3 1 4 | 1 36 | (+) 2145 | -0.004173 | | 4 1 1 1 | 1 3 1 4 | 1 36 | (-) 2145 | 0.004896 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.014156 | | 4 1 1 1 | 1 3 4 4 | 7 36 | (-) 2151 | -0.008238 | | 4 1 1 1 | 2 3 4 4 | 8 36 | (-) 2152 | 0.006297 | | 4 1 1 1 | 1 3 5 4 | 9 36 | (-) 2153 | -0.013440 | | 4 1 1 1 | 1 6 1 4 | 1 39 | (+) 2205 | -0.003586 | | 4 1 1 1 | 1 6 1 4 | 1 39 | (-) 2205 | 0.005358 | | 4 1 1 1 | 1 6 2 4 | 3 39 | (+) 2207 | -0.004670 | | 4 1 1 1 | 1 6 2 4 | 3 39 | (-) 2207 | 0.003563 | | 4 1 1 1 | 1 7 1 5 | 1 51 | (+) 2445 | -0.004410 | | 4 1 1 1 | 1 7 1 5 | 1 51 | (-) 2445 | 0.004133 | | 4 1 1 1 | 1 7 2 5 | 3 51 | (-) 2447 | -0.003414 | | 4 1 1 1 | 2 7 2 5 | 4 51 | (+) 2448 | 0.004870 | | 4 1 1 1 | 2 7 2 5 | 4 51 | (-) 2448 | -0.003970 | | 4 1 1 1 | 1 7 5 5 | 9 51 | (+) 2453 | -0.007299 | | 4 1 1 1 | 1 7 5 5 | 9 51 | (-) 2453 | 0.007839 | | 4 1 1 1 | 1 8 1 5 | 1 52 | (+) 2465 | -0.008916 | | 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | 0.011328 | | 4 1 1 1 | 2 8 1 5 | 2 52 | (-) 2466 | -0.004461 | | 4 1 1 1 | 1 8 2 5 | 3 52 | (+) 2467 | 0.007575 | | 4 1 1 1 | 1 8 2 5 | 3 52 | (-) 2467 | -0.005642 | | 4 1 1 1 | 2 8 3 5 | 6 52 | (+) 2470 | -0.004173 | | 4 1 1 1 | 2 8 3 5 | 6 52 | (-) 2470 | 0.004896 | | 4 1 1 1 | 1 11 3 5 | 5 55 | (+) 2529 | -0.003556 | | 4 1 1 1 | 2 11 3 5 | 6 55 | (+) 2530 | -0.003586 | | 4 1 1 1 | 2 11 3 5 | 6 55 | (-) 2530 | 0.005358 | | 4 1 1 1 | 2 11 4 5 | 8 55 | (+) 2532 | -0.004670 | | 4 1 1 1 | 2 11 4 5 | 8 55 | (-) 2532 | 0.003563 | | 3 1 2 1 | 3 1 1 4 | 13 34 | (+) 2117 | -0.003821 | | 3 1 2 1 | 3 1 1 4 | 13 34 | (-) 2117 | 0.004421 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.009403 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.007114 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.012474 | | 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | 0.004864 | | 3 1 2 1 | 2 3 1 4 | 12 36 | (-) 2156 | -0.007047 | | 3 1 2 1 | 3 3 1 4 | 13 36 | (+) 2157 | -0.004985 | | 3 1 2 1 | 3 3 1 4 | 13 36 | (-) 2157 | 0.005423 | | 3 1 2 1 | 4 3 1 4 | 14 36 | (+) 2158 | 0.013316 | | 3 1 2 1 | 4 3 1 4 | 14 36 | (-) 2158 | -0.012081 | | 3 1 2 1 | 2 6 1 4 | 12 39 | (-) 2216 | 0.003600 | | 3 1 2 1 | 2 7 1 5 | 12 51 | (+) 2456 | 0.006930 | | 3 1 2 1 | 2 7 1 5 | 12 51 | (-) 2456 | -0.007438 | | 3 1 2 1 | 3 7 1 5 | 13 51 | (+) 2457 | -0.006046 | | 3 1 2 1 | 3 7 1 5 | 13 51 | (-) 2457 | 0.007063 | | 3 1 2 1 | 4 7 1 5 | 14 51 | (+) 2458 | 0.005792 | | 3 1 2 1 | 4 7 1 5 | 14 51 | (-) 2458 | -0.005920 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.012474 | | 3 1 2 1 | 2 8 1 5 | 12 52 | (-) 2476 | -0.007047 | | 3 1 2 1 | 3 8 1 5 | 13 52 | (-) 2477 | 0.005423 | | 3 1 2 1 | 4 8 1 5 | 14 52 | (-) 2478 | -0.012081 | | 2 1 3 1 | 2 7 1 3 | 17 29 | (-) 2021 | -0.005505 | | 2 1 3 1 | 1 1 1 4 | 16 34 | (+) 2120 | -0.004410 | | 2 1 3 1 | 1 1 1 4 | 16 34 | (-) 2120 | 0.004133 | | 2 1 3 1 | 3 1 1 4 | 18 34 | (-) 2122 | -0.003414 | | 2 1 3 1 | 4 1 1 4 | 19 34 | (+) 2123 | 0.004870 | | 2 1 3 1 | 4 1 1 4 | 19 34 | (-) 2123 | -0.003970 | | 2 1 3 1 | 1 2 1 4 | 16 35 | (+) 2140 | -0.008916 | | 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | 0.011328 | | 2 1 3 1 | 2 2 1 4 | 17 35 | (-) 2141 | 0.004461 | | 2 1 3 1 | 3 2 1 4 | 18 35 | (+) 2142 | 0.007575 | | 2 1 3 1 | 3 2 1 4 | 18 35 | (-) 2142 | -0.005642 | | 2 1 3 1 | 5 5 1 4 | 20 38 | (+) 2204 | -0.003556 | | 2 1 3 1 | 2 6 1 4 | 17 39 | (-) 2221 | 0.003979 | | 2 1 3 1 | 3 6 1 5 | 18 50 | (+) 2442 | -0.003821 | | 2 1 3 1 | 3 6 1 5 | 18 50 | (-) 2442 | 0.004421 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.009403 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.007114 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.014156 | | 2 1 3 1 | 2 8 1 5 | 17 52 | (-) 2481 | -0.008238 | | 2 1 3 1 | 3 8 1 5 | 18 52 | (-) 2482 | 0.006297 | | 2 1 3 1 | 4 8 1 5 | 19 52 | (-) 2483 | -0.013440 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | -0.004864 | | 2 1 3 1 | 2 11 1 5 | 17 55 | (-) 2541 | 0.003979 | | 4 2 1 2 | 2 1 1 1 | 2 56 | (-) 2546 | 0.003600 | | 4 2 1 2 | 1 4 1 1 | 1 59 | (+) 2605 | 0.004985 | | 4 3 1 3 | 2 2 3 1 | 6 62 | (+) 2670 | -0.013316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.199377 Printed all double excitations greater than 0.003155 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5609 % Double Excitation Contribution (+/-): 0.3504 % / 1.0887 % ||T1||/||T2|| : 8.2758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.682152 | | 3 2 | 1 1 | 11 | | 0.682152 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.047243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.198556 Printed all double excitations greater than 0.023992 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3514 % Double Excitation Contribution (+/-): 0.1577 % / 0.4909 % ||T1||/||T2|| : 12.3768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.459861 | | 3 2 | 1 1 | 11 | | 0.459861 | | 4 1 | 1 5 | 9 | | 0.740605 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 5 1 4 3 | 20 11 | (-) 400 | 0.003793 | | 3 2 1 1 | 1 5 3 4 | 11 20 | (-) 733 | -0.003793 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.008222 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.008222 | | 4 2 2 1 | 1 1 1 5 | 26 21 | (-) 786 | -0.006118 | | 1 2 3 1 | 7 1 1 3 | 34 11 | (-) 414 | 0.004029 | | 1 2 3 1 | 10 1 1 3 | 37 11 | (+) 417 | -0.003417 | | 1 2 3 1 | 10 1 1 3 | 37 11 | (-) 417 | 0.003598 | | 1 2 3 1 | 11 1 1 3 | 38 11 | (-) 418 | -0.004682 | | 1 2 3 1 | 2 1 1 5 | 29 21 | (-) 789 | -0.006108 | | 1 2 3 1 | 10 1 1 5 | 37 21 | (-) 797 | 0.014660 | | 1 2 3 1 | 10 2 1 5 | 37 22 | (-) 835 | -0.010373 | | 3 1 1 2 | 1 1 3 1 | 11 26 | (+) 961 | -0.003417 | | 3 1 1 2 | 1 1 3 1 | 11 26 | (-) 961 | -0.003598 | | 3 1 1 2 | 1 1 5 1 | 21 26 | (-) 971 | -0.014660 | | 3 1 1 2 | 2 1 5 1 | 22 26 | (-) 972 | 0.010373 | | 3 1 1 2 | 1 2 3 1 | 11 27 | (-) 999 | 0.004682 | | 3 1 1 2 | 1 3 5 1 | 21 28 | (-) 1047 | 0.006118 | | 3 1 1 2 | 1 6 5 1 | 21 31 | (-) 1161 | 0.006108 | | 3 1 1 2 | 1 11 3 1 | 11 36 | (-) 1341 | 0.004029 | | 1 1 3 2 | 1 1 1 1 | 28 26 | (-) 978 | 0.003601 | | 1 1 3 2 | 10 5 1 1 | 37 30 | (-) 1139 | 0.003601 | | 4 1 1 1 | 1 7 3 3 | 5 29 | (-) 2009 | 0.010440 | | 4 1 1 1 | 2 7 3 3 | 6 29 | (-) 2010 | 0.011431 | | 4 1 1 1 | 2 7 4 3 | 8 29 | (-) 2012 | 0.010915 | | 4 1 1 1 | 2 8 1 3 | 2 30 | (-) 2026 | 0.003902 | | 4 1 1 1 | 2 2 2 4 | 4 35 | (+) 2128 | -0.007136 | | 4 1 1 1 | 2 2 2 4 | 4 35 | (-) 2128 | 0.007675 | | 4 1 1 1 | 1 2 4 4 | 7 35 | (+) 2131 | 0.006680 | | 4 1 1 1 | 1 2 4 4 | 7 35 | (-) 2131 | -0.007161 | | 4 1 1 1 | 2 2 4 4 | 8 35 | (+) 2132 | -0.005853 | | 4 1 1 1 | 2 2 4 4 | 8 35 | (-) 2132 | 0.006832 | | 4 1 1 1 | 1 2 5 4 | 9 35 | (+) 2133 | 0.005576 | | 4 1 1 1 | 1 2 5 4 | 9 35 | (-) 2133 | -0.005712 | | 4 1 1 1 | 1 3 1 4 | 1 36 | (-) 2145 | 0.005154 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.013703 | | 4 1 1 1 | 1 3 4 4 | 7 36 | (-) 2151 | -0.007885 | | 4 1 1 1 | 2 3 4 4 | 8 36 | (-) 2152 | 0.006088 | | 4 1 1 1 | 1 3 5 4 | 9 36 | (-) 2153 | -0.012885 | | 4 1 1 1 | 1 6 1 4 | 1 39 | (+) 2205 | -0.005258 | | 4 1 1 1 | 1 6 1 4 | 1 39 | (-) 2205 | 0.006157 | | 4 1 1 1 | 2 6 1 4 | 2 39 | (+) 2206 | -0.003899 | | 4 1 1 1 | 1 7 1 5 | 1 51 | (+) 2445 | -0.004197 | | 4 1 1 1 | 1 7 1 5 | 1 51 | (-) 2445 | 0.003941 | | 4 1 1 1 | 1 7 2 5 | 3 51 | (-) 2447 | -0.003282 | | 4 1 1 1 | 2 7 2 5 | 4 51 | (+) 2448 | 0.004620 | | 4 1 1 1 | 2 7 2 5 | 4 51 | (-) 2448 | -0.003788 | | 4 1 1 1 | 1 7 5 5 | 9 51 | (+) 2453 | -0.007136 | | 4 1 1 1 | 1 7 5 5 | 9 51 | (-) 2453 | 0.007675 | | 4 1 1 1 | 1 8 1 5 | 1 52 | (+) 2465 | -0.005863 | | 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | 0.011082 | | 4 1 1 1 | 2 8 1 5 | 2 52 | (+) 2466 | -0.004935 | | 4 1 1 1 | 2 8 1 5 | 2 52 | (-) 2466 | -0.004193 | | 4 1 1 1 | 1 8 2 5 | 3 52 | (+) 2467 | 0.004487 | | 4 1 1 1 | 1 8 2 5 | 3 52 | (-) 2467 | -0.003624 | | 4 1 1 1 | 2 8 3 5 | 6 52 | (-) 2470 | 0.005154 | | 4 1 1 1 | 2 11 3 5 | 6 55 | (+) 2530 | -0.005258 | | 4 1 1 1 | 2 11 3 5 | 6 55 | (-) 2530 | 0.006157 | | 4 1 1 1 | 1 11 4 5 | 7 55 | (+) 2531 | 0.003899 | | 3 1 2 1 | 3 1 1 4 | 13 34 | (+) 2117 | -0.003671 | | 3 1 2 1 | 3 1 1 4 | 13 34 | (-) 2117 | 0.004261 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.006709 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.005545 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.012109 | | 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | 0.005335 | | 3 1 2 1 | 2 3 1 4 | 12 36 | (-) 2156 | -0.006724 | | 3 1 2 1 | 3 3 1 4 | 13 36 | (+) 2157 | -0.004935 | | 3 1 2 1 | 3 3 1 4 | 13 36 | (-) 2157 | 0.005273 | | 3 1 2 1 | 4 3 1 4 | 14 36 | (+) 2158 | 0.012684 | | 3 1 2 1 | 4 3 1 4 | 14 36 | (-) 2158 | -0.011621 | | 3 1 2 1 | 2 7 1 5 | 12 51 | (+) 2456 | 0.006680 | | 3 1 2 1 | 2 7 1 5 | 12 51 | (-) 2456 | -0.007161 | | 3 1 2 1 | 3 7 1 5 | 13 51 | (+) 2457 | -0.005853 | | 3 1 2 1 | 3 7 1 5 | 13 51 | (-) 2457 | 0.006832 | | 3 1 2 1 | 4 7 1 5 | 14 51 | (+) 2458 | 0.005576 | | 3 1 2 1 | 4 7 1 5 | 14 51 | (-) 2458 | -0.005712 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.012109 | | 3 1 2 1 | 2 8 1 5 | 12 52 | (-) 2476 | -0.006724 | | 3 1 2 1 | 3 8 1 5 | 13 52 | (-) 2477 | 0.005273 | | 3 1 2 1 | 4 8 1 5 | 14 52 | (-) 2478 | -0.011621 | | 2 1 3 1 | 2 7 1 3 | 17 29 | (-) 2021 | 0.003902 | | 2 1 3 1 | 1 1 1 4 | 16 34 | (+) 2120 | -0.004197 | | 2 1 3 1 | 1 1 1 4 | 16 34 | (-) 2120 | 0.003941 | | 2 1 3 1 | 3 1 1 4 | 18 34 | (-) 2122 | -0.003282 | | 2 1 3 1 | 4 1 1 4 | 19 34 | (+) 2123 | 0.004620 | | 2 1 3 1 | 4 1 1 4 | 19 34 | (-) 2123 | -0.003788 | | 2 1 3 1 | 1 2 1 4 | 16 35 | (+) 2140 | -0.005863 | | 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | 0.011082 | | 2 1 3 1 | 2 2 1 4 | 17 35 | (+) 2141 | 0.004935 | | 2 1 3 1 | 2 2 1 4 | 17 35 | (-) 2141 | 0.004193 | | 2 1 3 1 | 3 2 1 4 | 18 35 | (+) 2142 | 0.004487 | | 2 1 3 1 | 3 2 1 4 | 18 35 | (-) 2142 | -0.003624 | | 2 1 3 1 | 3 6 1 5 | 18 50 | (+) 2442 | -0.003671 | | 2 1 3 1 | 3 6 1 5 | 18 50 | (-) 2442 | 0.004261 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.006709 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.005545 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.013703 | | 2 1 3 1 | 2 8 1 5 | 17 52 | (-) 2481 | -0.007885 | | 2 1 3 1 | 3 8 1 5 | 18 52 | (-) 2482 | 0.006088 | | 2 1 3 1 | 4 8 1 5 | 19 52 | (-) 2483 | -0.012885 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | -0.005335 | | 4 2 1 2 | 1 4 1 1 | 1 59 | (+) 2605 | 0.004935 | | 4 3 1 3 | 2 2 3 1 | 6 62 | (+) 2670 | -0.012684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199350 Printed all double excitations greater than 0.003221 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -123.2239820678927344 Iter. 1: Coupled cluster CCSD energy : -123.2315300534425404 Iter. 2: Coupled cluster CCSD energy : -123.2361226815707056 Iter. 3: Coupled cluster CCSD energy : -123.2359667486297212 Iter. 4: Coupled cluster CCSD energy : -123.2359626476920056 Iter. 5: Coupled cluster CCSD energy : -123.2359627209244906 Iter. 6: Coupled cluster CCSD energy : -123.2359589545606866 Iter. 7: Coupled cluster CCSD energy : -123.2359590665427334 Iter. 8: Coupled cluster CCSD energy : -123.2359591010951334 Iter. 9: Coupled cluster CCSD energy : -123.2359591012145756 CCSD energy converged to within 0.10D-07 is -123.235959101215 Final 2-norm of the CC vector function: 7.08095564D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -122.9854869740 Total RSTAR energy: -123.2239820679 Total CCSD energy: -123.2359591012 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3902 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3454543974 9.4002923344 2 0.5436811163 14.7943157436 3 0.7058388155 19.2068511987 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -122.890504703825243 @@ 1 2 -122.692277984905317 @@ 1 3 -122.530120285721125 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1695 % Double Excitation Contribution : 3.8305 % ||T1||/||T2|| : 5.0106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.979184 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.061197 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.128948 | | 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | -0.061262 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.052028 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.052028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.196132 Printed all double excitations greater than 0.039143 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5111 % Double Excitation Contribution : 3.4889 % ||T1||/||T2|| : 5.2595 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.977137 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.094349 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.067946 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.039421 | | 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | 0.058312 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.067947 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.039420 | | 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | 0.058312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.196480 Printed all double excitations greater than 0.037357 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.3319 % Double Excitation Contribution : 93.6681 % ||T1||/||T2|| : 0.2600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.087280 | | 1 1 | 4 5 | 48 | | -0.135978 | | 2 2 | 1 1 | 56 | | 0.131327 | | 3 3 | 1 1 | 61 | | 0.131364 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.541751 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.399391 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.541889 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.399494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.050327 Printed all double excitations greater than 0.193565 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3204935560 8.7210732884 2 0.4434371017 12.0665373483 3 0.7917475912 21.5445479006 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -122.915465545241986 @@ 1 2 -122.792521999478012 @@ 1 3 -122.444211510046728 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2405 % Double Excitation Contribution (+/-): 0.0935 % / 0.6660 % ||T1||/||T2|| : 11.4308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.990404 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.048870 | | 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | -0.033505 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.026012 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.026012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.199239 Printed all double excitations greater than 0.017430 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6096 % Double Excitation Contribution (+/-): 0.0326 % / 0.3577 % ||T1||/||T2|| : 15.9738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.992659 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.021037 | | 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | -0.015796 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | 0.027540 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | 0.027540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.199609 Printed all double excitations greater than 0.012496 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4948 % Double Excitation Contribution (+/-): 0.4512 % / 1.0540 % ||T1||/||T2|| : 8.0894 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | -0.713071 | | 2 2 | 1 1 | 56 | | -0.446745 | | 3 3 | 1 1 | 61 | | -0.446712 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | 0.038534 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | 0.038533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.198489 Printed all double excitations greater than 0.024537 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3079682428 8.3802421788 2 0.6004415021 16.3388444090 3 0.7800905362 21.2273432986 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -122.927990858434086 @@ 2 2 -122.635517599124199 @@ 2 3 -122.455868565032560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3198 % Double Excitation Contribution : 4.6802 % ||T1||/||T2|| : 4.5129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.974400 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.074000 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.142627 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.081000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.195264 Printed all double excitations greater than 0.043268 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7204 % Double Excitation Contribution : 7.2796 % ||T1||/||T2|| : 3.5689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.958186 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.190173 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.115401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.192583 Printed all double excitations greater than 0.053962 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.7902 % Double Excitation Contribution : 91.2098 % ||T1||/||T2|| : 0.3104 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 | 26 | | -0.209760 | | 2 1 | 1 4 | 16 | | 0.179917 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.821330 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.444378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.059297 Printed all double excitations greater than 0.191008 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2325803283 6.3288326726 2 0.5299966606 14.4219427602 3 0.7603320226 20.6896867944 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.003378772931640 @@ 2 2 -122.705962440664564 @@ 2 3 -122.475627078602102 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5140 % Double Excitation Contribution (+/-): 0.0458 % / 0.4403 % ||T1||/||T2|| : 14.3089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.964235 | | 2 1 | 2 5 | 22 | | -0.250694 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.018190 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.038988 | | 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.022141 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.016367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9976 Printed all single excitations greater than 0.199513 Printed all double excitations greater than 0.013943 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4396 % Double Excitation Contribution (+/-): 0.0628 % / 0.4975 % ||T1||/||T2|| : 13.3210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.242469 | | 2 1 | 2 5 | 22 | | 0.966524 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.020655 | | 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.015587 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.032825 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.024628 | | 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.021142 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.019276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9981 Printed all single excitations greater than 0.199439 Printed all double excitations greater than 0.014972 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.3983 % Double Excitation Contribution (+/-): 0.2790 % / 67.3228 % ||T1||/||T2|| : 0.6923 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 | 26 | | 0.356688 | | 2 1 | 1 4 | 16 | | 0.419319 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.739277 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.319191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.113839 Printed all double excitations greater than 0.164441 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3079682428 8.3802421788 2 0.6004415021 16.3388444090 3 0.7800905362 21.2273432986 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -122.927990858434086 @@ 3 2 -122.635517599124213 @@ 3 3 -122.455868565032560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3198 % Double Excitation Contribution : 4.6802 % ||T1||/||T2|| : 4.5129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.974400 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.074000 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.142627 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.081000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.195264 Printed all double excitations greater than 0.043268 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7204 % Double Excitation Contribution : 7.2796 % ||T1||/||T2|| : 3.5689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.958186 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.190173 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.115401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.192583 Printed all double excitations greater than 0.053962 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.7902 % Double Excitation Contribution : 91.2098 % ||T1||/||T2|| : 0.3104 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 | 28 | | -0.209760 | | 3 1 | 1 4 | 16 | | 0.179917 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.821330 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.444378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.059297 Printed all double excitations greater than 0.191008 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2325803283 6.3288326726 2 0.5299966605 14.4219427602 3 0.7603320226 20.6896867944 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.003378772931640 @@ 3 2 -122.705962440664578 @@ 3 3 -122.475627078602102 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5140 % Double Excitation Contribution (+/-): 0.0458 % / 0.4403 % ||T1||/||T2|| : 14.3089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.964235 | | 3 1 | 2 5 | 22 | | -0.250694 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.018190 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.038988 | | 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.022141 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.016367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9976 Printed all single excitations greater than 0.199513 Printed all double excitations greater than 0.013943 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4396 % Double Excitation Contribution (+/-): 0.0628 % / 0.4975 % ||T1||/||T2|| : 13.3210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.242469 | | 3 1 | 2 5 | 22 | | 0.966524 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.020655 | | 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.015587 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.032825 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.024628 | | 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.021142 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.019276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9981 Printed all single excitations greater than 0.199439 Printed all double excitations greater than 0.014972 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.3983 % Double Excitation Contribution (+/-): 0.2790 % / 67.3228 % ||T1||/||T2|| : 0.6923 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 | 28 | | 0.356688 | | 3 1 | 1 4 | 16 | | 0.419319 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.739277 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.319191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.113839 Printed all double excitations greater than 0.164441 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6574840979 17.8910523986 2 0.8367013166 22.7678009939 3 0.8542720740 23.2459256243 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -122.578475003361646 @@ 4 2 -122.399257784653315 @@ 4 3 -122.381687027257954 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.1953 % Double Excitation Contribution : 88.8047 % ||T1||/||T2|| : 0.3551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.112423 | | 3 2 | 1 1 | 11 | | -0.112423 | | 4 1 | 1 5 | 9 | | -0.290928 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.818801 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.321848 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.321848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.066919 Printed all double excitations greater than 0.188472 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.5618 % Double Excitation Contribution : 29.4382 % ||T1||/||T2|| : 1.5482 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.581555 | | 3 2 | 1 1 | 11 | | -0.581555 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.361982 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.361982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.168002 Printed all double excitations greater than 0.108514 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2852 % Double Excitation Contribution : 5.7148 % ||T1||/||T2|| : 4.0618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.651727 | | 3 2 | 1 1 | 11 | | 0.651727 | | 4 1 | 1 5 | 9 | | -0.215472 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.128898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.194201 Printed all double excitations greater than 0.047811 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6492251820 17.6663158651 2 0.8105638989 22.0565656787 3 0.8451196668 22.9968759561 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -122.586733919256019 @@ 4 2 -122.425395202350998 @@ 4 3 -122.390839434436515 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.7286 % Double Excitation Contribution (+/-): 0.2991 % / 88.9723 % ||T1||/||T2|| : 0.3467 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.224375 | | 3 2 | 1 1 | 11 | | -0.224375 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.835102 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.301124 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.301124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.065509 Printed all double excitations greater than 0.188967 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6024 % Double Excitation Contribution (+/-): 0.2356 % / 1.1621 % ||T1||/||T2|| : 8.3994 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.523056 | | 3 2 | 1 1 | 11 | | 0.523056 | | 4 1 | 1 5 | 9 | | -0.619395 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.051538 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.051538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.198597 Printed all double excitations greater than 0.023644 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5892 % Double Excitation Contribution (+/-): 0.1209 % / 6.2899 % ||T1||/||T2|| : 3.8208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.376969 | | 3 2 | 1 1 | 11 | | 0.376969 | | 4 1 | 1 5 | 9 | | 0.802406 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.165236 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.165236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.193483 Printed all double excitations greater than 0.050639 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -123.2359591012145756 Iter. 1: Coupled cluster CC3 energy : -123.2397548932313640 Iter. 2: Coupled cluster CC3 energy : -123.2397778038958478 Iter. 3: Coupled cluster CC3 energy : -123.2399310428343568 Iter. 4: Coupled cluster CC3 energy : -123.2399418107759175 Iter. 5: Coupled cluster CC3 energy : -123.2399395543146312 Iter. 6: Coupled cluster CC3 energy : -123.2399393022923135 Iter. 7: Coupled cluster CC3 energy : -123.2399393146955617 Iter. 8: Coupled cluster CC3 energy : -123.2399393058717578 CC3 energy converged to within 0.10D-07 is -123.239939305872 Final 2-norm of the CC vector function: 6.05450514D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -122.9854869740 Total RSTAR energy: -123.2359591012 Total CC3 energy: -123.2399393059 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3902 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.705839 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3441214076 9.3640198367 2 0.5421039343 14.7513984389 3 0.6702690300 18.2389480999 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -122.895817898287163 @@ 1 2 -122.697835371537707 @@ 1 3 -122.569670275852403 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6622 % Double Excitation Contribution : 4.3378 % ||T1||/||T2|| : 4.6961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.976638 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.069702 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.135448 | | 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | -0.062353 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.056669 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.056669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.195614 Printed all double excitations greater than 0.041655 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0553 % Double Excitation Contribution : 3.9447 % ||T1||/||T2|| : 4.9346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.975071 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.095203 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.078481 | | 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | 0.060739 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.078480 | | 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | 0.060739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.196016 Printed all double excitations greater than 0.039722 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.3512 % Double Excitation Contribution : 94.6488 % ||T1||/||T2|| : 0.2378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.118737 | | 1 1 | 4 5 | 48 | | -0.124983 | | 2 2 | 1 1 | 56 | | 0.103972 | | 3 3 | 1 1 | 61 | | 0.104055 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.548455 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.394475 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.548840 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.394751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.046265 Printed all double excitations greater than 0.194575 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= 0.670269 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344157 9.364976 2 0.542131 14.752143 3 0.624318 16.988556 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= 0.624318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344200 9.366155 2 0.542165 14.753069 3 0.624780 17.001126 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= 0.624780 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344200 9.366146 2 0.542165 14.753062 3 0.624776 17.001020 Converged root to diff. 0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -122.615163298940772 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6756 % Double Excitation Contribution : 4.3244 % ||T1||/||T2|| : 4.7037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.976705 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.069454 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.135266 | | 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | -0.062358 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.056560 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.056560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.195628 Printed all double excitations greater than 0.041590 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0669 % Double Excitation Contribution : 3.9331 % ||T1||/||T2|| : 4.9422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.975128 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.095171 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.078228 | | 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | 0.060697 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.078229 | | 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | 0.060697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.196027 Printed all double excitations greater than 0.039664 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.9192 % Double Excitation Contribution : 87.0808 % ||T1||/||T2|| : 0.3852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 47 | | 0.313839 | | 2 2 | 1 1 | 56 | | 0.118855 | | 3 3 | 1 1 | 61 | | -0.118856 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.522140 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.394505 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.522143 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.394508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.071887 Printed all double excitations greater than 0.186634 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= 0.542165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344273 9.368133 2 0.542227 14.754754 Converged root to diff. -0.000062 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -122.697712044907902 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6892 % Double Excitation Contribution : 4.3108 % ||T1||/||T2|| : 4.7114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.976775 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.069196 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.135092 | | 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | -0.062330 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.056453 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.056453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.195642 Printed all double excitations greater than 0.041525 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0829 % Double Excitation Contribution : 3.9171 % ||T1||/||T2|| : 4.9527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.975208 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.095199 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.077754 | | 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | 0.060634 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.077754 | | 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | 0.060634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.196044 Printed all double excitations greater than 0.039583 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.344273 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344436 9.372571 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.344436 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344436 9.372569 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -122.895503738184502 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7177 % Double Excitation Contribution : 4.2823 % ||T1||/||T2|| : 4.7278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.976920 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.068663 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.134709 | | 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | -0.062308 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.056224 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.056224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.195671 Printed all double excitations greater than 0.041388 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.791748 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3192249790 8.6865535535 2 0.4439453398 12.0803672085 3 0.7946166950 21.6226201886 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -122.920714326851950 @@ 1 2 -122.795993966108952 @@ 1 3 -122.445322610822728 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1517 % Double Excitation Contribution (+/-): 0.1050 % / 0.7433 % ||T1||/||T2|| : 10.8112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.989847 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.051137 | | 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | -0.034291 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.028278 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.028278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.199150 Printed all double excitations greater than 0.018421 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5633 % Double Excitation Contribution (+/-): 0.0369 % / 0.3998 % ||T1||/||T2|| : 15.0991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.992488 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.022824 | | 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | -0.016032 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | 0.029074 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | 0.029074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199563 Printed all double excitations greater than 0.013217 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7734 % Double Excitation Contribution (+/-): 0.6211 % / 1.6055 % ||T1||/||T2|| : 6.6266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | -0.650827 | | 2 2 | 1 1 | 56 | | -0.484578 | | 3 3 | 1 1 | 61 | | -0.484572 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | 0.057492 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | 0.057491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.197761 Printed all double excitations greater than 0.029844 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= 0.794617 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319223 8.686509 2 0.443945 12.080369 3 0.794624 21.622826 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -122.445315060821855 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1517 % Double Excitation Contribution (+/-): 0.1050 % / 0.7433 % ||T1||/||T2|| : 10.8112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.989847 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.051137 | | 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | -0.034291 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.028278 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.028278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.199150 Printed all double excitations greater than 0.018421 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5633 % Double Excitation Contribution (+/-): 0.0369 % / 0.3998 % ||T1||/||T2|| : 15.0991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.992488 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.022825 | | 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | -0.016032 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | 0.029074 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | 0.029074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199563 Printed all double excitations greater than 0.013217 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7734 % Double Excitation Contribution (+/-): 0.6211 % / 1.6056 % ||T1||/||T2|| : 6.6266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | -0.650827 | | 2 2 | 1 1 | 56 | | -0.484578 | | 3 3 | 1 1 | 61 | | -0.484572 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | 0.057492 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | 0.057491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.197761 Printed all double excitations greater than 0.029844 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= 0.443945 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319536 8.695020 2 0.443987 12.081505 Converged root to diff. -0.000042 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -122.795952138852257 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1601 % Double Excitation Contribution (+/-): 0.1040 % / 0.7359 % ||T1||/||T2|| : 10.8657 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.989905 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.050892 | | 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | -0.034229 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.028077 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.028077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.199158 Printed all double excitations greater than 0.018329 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5673 % Double Excitation Contribution (+/-): 0.0365 % / 0.3963 % ||T1||/||T2|| : 15.1685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.992505 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.022651 | | 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | -0.016015 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | 0.028967 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | 0.028967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199567 Printed all double excitations greater than 0.013157 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.319536 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319632 8.697629 Converged root to diff. -0.000096 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -122.920307299748316 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1625 % Double Excitation Contribution (+/-): 0.1037 % / 0.7338 % ||T1||/||T2|| : 10.8814 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.989917 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.050821 | | 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | -0.034214 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.028023 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.028023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.199161 Printed all double excitations greater than 0.018303 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.780091 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3068328394 8.3493462804 2 0.5979861534 16.2720309733 3 0.7351972306 20.0057343130 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -122.933106466500590 @@ 2 2 -122.641953152438788 @@ 2 3 -122.504742075234333 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8676 % Double Excitation Contribution : 5.1324 % ||T1||/||T2|| : 4.2993 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.972095 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.083335 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.147826 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.082105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.194800 Printed all double excitations greater than 0.045310 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6122 % Double Excitation Contribution : 8.3878 % ||T1||/||T2|| : 3.3049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.952613 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.207699 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.121744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.191429 Printed all double excitations greater than 0.057923 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3124 % Double Excitation Contribution : 96.6876 % ||T1||/||T2|| : 0.1851 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 | 26 | | -0.152135 | | 2 1 | 1 4 | 16 | | 0.039143 | | 2 1 | 1 5 | 21 | | -0.055094 | | 2 1 | 3 5 | 23 | | -0.042612 | | 2 1 | 4 5 | 24 | | -0.056202 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.865152 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.430125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.036400 Printed all double excitations greater than 0.196660 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= 0.735197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306869 8.350321 2 0.598041 16.273521 3 0.735897 20.024784 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= 0.735897 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306868 8.350307 2 0.598040 16.273499 3 0.735887 20.024493 Converged root to diff. 0.000011 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -122.504052711643993 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8743 % Double Excitation Contribution : 5.1257 % ||T1||/||T2|| : 4.3023 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.972130 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.083171 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.147755 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.082094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.194807 Printed all double excitations greater than 0.045280 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6270 % Double Excitation Contribution : 8.3730 % ||T1||/||T2|| : 3.3080 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.952688 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.207498 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.121698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.191444 Printed all double excitations greater than 0.057872 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3310 % Double Excitation Contribution : 96.6690 % ||T1||/||T2|| : 0.1856 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 | 26 | | -0.152646 | | 2 1 | 1 4 | 16 | | 0.039388 | | 2 1 | 1 5 | 21 | | -0.055094 | | 2 1 | 3 5 | 23 | | -0.042674 | | 2 1 | 4 5 | 24 | | -0.056253 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.864665 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.430751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.036502 Printed all double excitations greater than 0.196641 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= 0.598040 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306971 8.353102 2 0.598199 16.277825 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= 0.598199 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306971 8.353099 2 0.598199 16.277820 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -122.641740409348927 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8947 % Double Excitation Contribution : 5.1053 % ||T1||/||T2|| : 4.3113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.972237 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.082714 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.147532 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.082065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.194828 Printed all double excitations greater than 0.045190 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6782 % Double Excitation Contribution : 8.3218 % ||T1||/||T2|| : 3.3191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.952947 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.206723 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.121436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.191497 Printed all double excitations greater than 0.057695 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.306971 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307165 8.358381 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.307165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307165 8.358378 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -122.932774551213200 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9306 % Double Excitation Contribution : 5.0694 % ||T1||/||T2|| : 4.3274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.972424 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.081884 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.147158 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.082020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.194865 Printed all double excitations greater than 0.045031 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.760332 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2322838054 6.3207638743 2 0.5288331187 14.3902811753 3 0.7153237522 19.4649494549 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.007655500477270 @@ 2 2 -122.711106187194787 @@ 2 3 -122.524615553699249 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4682 % Double Excitation Contribution (+/-): 0.0499 % / 0.4819 % ||T1||/||T2|| : 13.6762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.964033 | | 2 1 | 2 5 | 22 | | -0.250610 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020526 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.040206 | | 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.022585 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.017866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.199467 Printed all double excitations greater than 0.014585 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3649 % Double Excitation Contribution (+/-): 0.0731 % / 0.5620 % ||T1||/||T2|| : 12.5086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.243848 | | 2 1 | 2 5 | 22 | | 0.965832 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.021810 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.036012 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.025168 | | 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.021667 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.021243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9978 Printed all single excitations greater than 0.199364 Printed all double excitations greater than 0.015938 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.5078 % Double Excitation Contribution (+/-): 0.2794 % / 89.2128 % ||T1||/||T2|| : 0.3427 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 | 26 | | 0.280334 | | 2 1 | 1 4 | 16 | | 0.132443 | | 2 1 | 2 5 | 22 | | 0.066577 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.866725 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.339865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.064831 Printed all double excitations greater than 0.189201 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= 0.715324 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232300 6.321218 2 0.528857 14.390935 3 0.716038 19.484396 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= 0.716038 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232300 6.321211 2 0.528857 14.390925 3 0.716028 19.484117 Converged root to diff. 0.000010 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -122.523911145059984 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4683 % Double Excitation Contribution (+/-): 0.0499 % / 0.4817 % ||T1||/||T2|| : 13.6782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.964035 | | 2 1 | 2 5 | 22 | | -0.250603 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020492 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.040204 | | 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.022586 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.017866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.199468 Printed all double excitations greater than 0.014583 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3652 % Double Excitation Contribution (+/-): 0.0731 % / 0.5617 % ||T1||/||T2|| : 12.5110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.243801 | | 2 1 | 2 5 | 22 | | 0.965845 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.021808 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.035984 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.025169 | | 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.021662 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.021241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9978 Printed all single excitations greater than 0.199364 Printed all double excitations greater than 0.015935 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.6075 % Double Excitation Contribution (+/-): 0.2789 % / 89.1136 % ||T1||/||T2|| : 0.3445 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 | 26 | | 0.281392 | | 2 1 | 1 4 | 16 | | 0.133848 | | 2 1 | 2 5 | 22 | | 0.066442 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.865957 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.340305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.065138 Printed all double excitations greater than 0.189095 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= 0.528857 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232403 6.324001 2 0.528997 14.394744 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= 0.528997 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232403 6.324000 2 0.528997 14.394743 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -122.710942229304180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4708 % Double Excitation Contribution (+/-): 0.0497 % / 0.4795 % ||T1||/||T2|| : 13.7106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.964045 | | 2 1 | 2 5 | 22 | | -0.250614 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020394 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.040127 | | 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.022580 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.017789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.199470 Printed all double excitations greater than 0.014549 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3695 % Double Excitation Contribution (+/-): 0.0724 % / 0.5582 % ||T1||/||T2|| : 12.5536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.243707 | | 2 1 | 2 5 | 22 | | 0.965889 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.021731 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.035870 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.025134 | | 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.021647 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.021116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9978 Printed all single excitations greater than 0.199368 Printed all double excitations greater than 0.015881 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.232403 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232539 6.327719 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.232539 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232539 6.327718 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 -123.007399957776570 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4742 % Double Excitation Contribution (+/-): 0.0494 % / 0.4764 % ||T1||/||T2|| : 13.7547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.964072 | | 2 1 | 2 5 | 22 | | -0.250577 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020227 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.040024 | | 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.022568 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.017685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.199474 Printed all double excitations greater than 0.014502 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.780091 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3068328394 8.3493462804 2 0.5979861534 16.2720309733 3 0.7351972306 20.0057343130 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -122.933106466500590 @@ 3 2 -122.641953152438774 @@ 3 3 -122.504742075234333 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8676 % Double Excitation Contribution : 5.1324 % ||T1||/||T2|| : 4.2993 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.972095 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.083335 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.147826 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.082105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.194800 Printed all double excitations greater than 0.045310 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6122 % Double Excitation Contribution : 8.3878 % ||T1||/||T2|| : 3.3049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.952613 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.207699 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.121744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.191429 Printed all double excitations greater than 0.057923 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3124 % Double Excitation Contribution : 96.6876 % ||T1||/||T2|| : 0.1851 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 | 28 | | -0.152135 | | 3 1 | 1 4 | 16 | | 0.039143 | | 3 1 | 1 5 | 21 | | -0.055094 | | 3 1 | 3 5 | 23 | | -0.042612 | | 3 1 | 4 5 | 24 | | -0.056202 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.865152 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.430125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.036400 Printed all double excitations greater than 0.196660 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= 0.735197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306869 8.350321 2 0.598041 16.273521 3 0.735897 20.024784 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= 0.735897 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306868 8.350307 2 0.598040 16.273499 3 0.735887 20.024493 Converged root to diff. 0.000011 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -122.504052711643993 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8743 % Double Excitation Contribution : 5.1257 % ||T1||/||T2|| : 4.3023 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.972130 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.083171 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.147755 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.082094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.194807 Printed all double excitations greater than 0.045280 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6270 % Double Excitation Contribution : 8.3730 % ||T1||/||T2|| : 3.3080 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.952688 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.207498 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.121698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.191444 Printed all double excitations greater than 0.057872 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3310 % Double Excitation Contribution : 96.6690 % ||T1||/||T2|| : 0.1856 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 | 28 | | -0.152646 | | 3 1 | 1 4 | 16 | | 0.039388 | | 3 1 | 1 5 | 21 | | -0.055094 | | 3 1 | 3 5 | 23 | | -0.042674 | | 3 1 | 4 5 | 24 | | -0.056253 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.864665 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.430751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.036502 Printed all double excitations greater than 0.196641 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= 0.598040 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306971 8.353102 2 0.598199 16.277825 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= 0.598199 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306971 8.353099 2 0.598199 16.277820 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -122.641740409348927 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8947 % Double Excitation Contribution : 5.1053 % ||T1||/||T2|| : 4.3113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.972237 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.082714 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.147532 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.082065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.194828 Printed all double excitations greater than 0.045190 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6782 % Double Excitation Contribution : 8.3218 % ||T1||/||T2|| : 3.3191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.952947 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.206723 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.121436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.191497 Printed all double excitations greater than 0.057695 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.306971 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307165 8.358381 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.307165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307165 8.358378 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -122.932774551213200 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9306 % Double Excitation Contribution : 5.0694 % ||T1||/||T2|| : 4.3274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.972424 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.081884 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.147158 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.082020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.194865 Printed all double excitations greater than 0.045031 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.760332 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2322838054 6.3207638743 2 0.5288331187 14.3902811753 3 0.7153237522 19.4649494549 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.007655500477270 @@ 3 2 -122.711106187194787 @@ 3 3 -122.524615553699249 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4682 % Double Excitation Contribution (+/-): 0.0499 % / 0.4819 % ||T1||/||T2|| : 13.6762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.964033 | | 3 1 | 2 5 | 22 | | -0.250610 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020526 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.040206 | | 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.022585 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.017866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.199467 Printed all double excitations greater than 0.014585 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3649 % Double Excitation Contribution (+/-): 0.0731 % / 0.5620 % ||T1||/||T2|| : 12.5086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.243848 | | 3 1 | 2 5 | 22 | | 0.965832 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.021810 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.036012 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.025168 | | 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.021667 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.021243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9978 Printed all single excitations greater than 0.199364 Printed all double excitations greater than 0.015938 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.5078 % Double Excitation Contribution (+/-): 0.2794 % / 89.2128 % ||T1||/||T2|| : 0.3427 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 | 28 | | 0.280334 | | 3 1 | 1 4 | 16 | | 0.132443 | | 3 1 | 2 5 | 22 | | 0.066577 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.866725 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.339865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.064831 Printed all double excitations greater than 0.189201 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= 0.715324 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232300 6.321218 2 0.528857 14.390935 3 0.716038 19.484396 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= 0.716038 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232300 6.321211 2 0.528857 14.390925 3 0.716028 19.484117 Converged root to diff. 0.000010 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -122.523911145059984 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4683 % Double Excitation Contribution (+/-): 0.0499 % / 0.4817 % ||T1||/||T2|| : 13.6782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.964035 | | 3 1 | 2 5 | 22 | | -0.250603 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020492 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.040204 | | 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.022586 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.017866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.199468 Printed all double excitations greater than 0.014583 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3652 % Double Excitation Contribution (+/-): 0.0731 % / 0.5617 % ||T1||/||T2|| : 12.5110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.243801 | | 3 1 | 2 5 | 22 | | 0.965845 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.021808 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.035984 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.025169 | | 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.021662 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.021241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9978 Printed all single excitations greater than 0.199364 Printed all double excitations greater than 0.015935 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.6075 % Double Excitation Contribution (+/-): 0.2789 % / 89.1136 % ||T1||/||T2|| : 0.3445 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 | 28 | | 0.281392 | | 3 1 | 1 4 | 16 | | 0.133848 | | 3 1 | 2 5 | 22 | | 0.066442 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.865957 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.340305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.065138 Printed all double excitations greater than 0.189095 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= 0.528857 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232403 6.324001 2 0.528997 14.394744 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= 0.528997 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232403 6.324000 2 0.528997 14.394743 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -122.710942229304180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4708 % Double Excitation Contribution (+/-): 0.0497 % / 0.4795 % ||T1||/||T2|| : 13.7106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.964045 | | 3 1 | 2 5 | 22 | | -0.250614 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020394 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.040127 | | 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.022580 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.017789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.199470 Printed all double excitations greater than 0.014549 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3695 % Double Excitation Contribution (+/-): 0.0724 % / 0.5582 % ||T1||/||T2|| : 12.5536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.243707 | | 3 1 | 2 5 | 22 | | 0.965889 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.021731 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.035870 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.025134 | | 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.021647 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.021116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9978 Printed all single excitations greater than 0.199368 Printed all double excitations greater than 0.015881 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.232403 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232539 6.327719 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.232539 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232539 6.327718 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 -123.007399957776570 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4742 % Double Excitation Contribution (+/-): 0.0494 % / 0.4764 % ||T1||/||T2|| : 13.7547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.964072 | | 3 1 | 2 5 | 22 | | -0.250577 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020227 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.040024 | | 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.022568 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.017685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.199474 Printed all double excitations greater than 0.014502 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.854272 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6223036816 16.9337445751 2 0.8268052516 22.4985153673 3 0.8551524761 23.2698825843 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -122.617635624278876 @@ 4 2 -122.413134054300855 @@ 4 3 -122.384786829806771 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.1842 % Double Excitation Contribution : 91.8158 % ||T1||/||T2|| : 0.2986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.094797 | | 3 2 | 1 1 | 11 | | -0.094797 | | 4 1 | 1 5 | 9 | | -0.249619 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.841468 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.316016 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.316016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.057216 Printed all double excitations greater than 0.191641 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.9881 % Double Excitation Contribution : 61.0119 % ||T1||/||T2|| : 0.7994 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.435486 | | 3 2 | 1 1 | 11 | | -0.435486 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.540259 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.540259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.124881 Printed all double excitations greater than 0.156220 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8810 % Double Excitation Contribution : 7.1190 % ||T1||/||T2|| : 3.6121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.653464 | | 3 2 | 1 1 | 11 | | 0.653464 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.141607 | | 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | -0.054260 | | 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | -0.054260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.192750 Printed all double excitations greater than 0.053363 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= 0.855152 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.622293 16.933465 2 0.826802 22.498421 3 0.855153 23.269895 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -122.384786387110566 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.1841 % Double Excitation Contribution : 91.8159 % ||T1||/||T2|| : 0.2986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.094794 | | 3 2 | 1 1 | 11 | | -0.094794 | | 4 1 | 1 5 | 9 | | -0.249620 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.841469 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.316015 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.316015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.057216 Printed all double excitations greater than 0.191641 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.9881 % Double Excitation Contribution : 61.0119 % ||T1||/||T2|| : 0.7994 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.435486 | | 3 2 | 1 1 | 11 | | -0.435486 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.540259 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.540259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.124881 Printed all double excitations greater than 0.156220 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8811 % Double Excitation Contribution : 7.1189 % ||T1||/||T2|| : 3.6121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.653464 | | 3 2 | 1 1 | 11 | | 0.653464 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.141602 | | 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | -0.054260 | | 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | -0.054260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.192750 Printed all double excitations greater than 0.053362 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= 0.826802 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.622622 16.942403 2 0.826925 22.501772 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= 0.826925 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.622620 16.942365 2 0.826924 22.501760 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -122.413014833494671 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.2012 % Double Excitation Contribution : 91.7988 % ||T1||/||T2|| : 0.2989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.094869 | | 3 2 | 1 1 | 11 | | -0.094869 | | 4 1 | 1 5 | 9 | | -0.249903 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.841273 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.316148 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.316148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.057275 Printed all double excitations greater than 0.191623 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.2214 % Double Excitation Contribution : 60.7786 % ||T1||/||T2|| : 0.8033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.436760 | | 3 2 | 1 1 | 11 | | -0.436760 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.539153 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.539153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.125254 Printed all double excitations greater than 0.155921 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.622620 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.624796 17.001561 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.624796 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.624774 17.000978 Converged root to diff. 0.000021 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -122.615164825276850 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.3536 % Double Excitation Contribution : 91.6464 % ||T1||/||T2|| : 0.3019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.095561 | | 3 2 | 1 1 | 11 | | -0.095561 | | 4 1 | 1 5 | 9 | | -0.252374 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.839593 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.317194 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.317194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.057805 Printed all double excitations greater than 0.191464 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.845120 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6110418699 16.6272950893 2 0.8104956073 22.0547073712 3 0.8376259991 22.7929628849 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -122.628897436005843 @@ 4 2 -122.429443698555957 @@ 4 3 -122.402313306803592 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.5038 % Double Excitation Contribution (+/-): 0.3560 % / 92.1402 % ||T1||/||T2|| : 0.2848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.187508 | | 3 2 | 1 1 | 11 | | -0.187508 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.856455 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.297351 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.297351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.054786 Printed all double excitations greater than 0.192350 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5549 % Double Excitation Contribution (+/-): 0.3143 % / 2.1308 % ||T1||/||T2|| : 6.3165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.519250 | | 3 2 | 1 1 | 11 | | 0.519250 | | 4 1 | 1 5 | 9 | | -0.619416 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.082288 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.082288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.197540 Printed all double excitations greater than 0.031274 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.2663 % Double Excitation Contribution (+/-): 0.1293 % / 17.6045 % ||T1||/||T2|| : 2.1538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.280638 | | 3 2 | 1 1 | 11 | | 0.280638 | | 4 1 | 1 5 | 9 | | 0.814833 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.288826 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.288826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.181401 Printed all double excitations greater than 0.084223 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= 0.837626 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611135 16.629826 2 0.810488 22.054504 3 0.837633 22.793151 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -122.402306399580951 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.5062 % Double Excitation Contribution (+/-): 0.3559 % / 92.1379 % ||T1||/||T2|| : 0.2849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.187539 | | 3 2 | 1 1 | 11 | | -0.187539 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.856422 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.297380 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.297380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.054795 Printed all double excitations greater than 0.192347 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5527 % Double Excitation Contribution (+/-): 0.3144 % / 2.1329 % ||T1||/||T2|| : 6.3135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.519323 | | 3 2 | 1 1 | 11 | | 0.519323 | | 4 1 | 1 5 | 9 | | -0.619271 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.082349 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.082349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.197538 Printed all double excitations greater than 0.031288 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.2682 % Double Excitation Contribution (+/-): 0.1292 % / 17.6026 % ||T1||/||T2|| : 2.1540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.280569 | | 3 2 | 1 1 | 11 | | 0.280569 | | 4 1 | 1 5 | 9 | | 0.814893 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.288810 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.288810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.181404 Printed all double excitations greater than 0.084218 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= 0.810488 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611471 16.638986 2 0.810509 22.055083 Converged root to diff. -0.000021 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -122.429429908508240 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.5235 % Double Excitation Contribution (+/-): 0.3552 % / 92.1213 % ||T1||/||T2|| : 0.2852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.187751 | | 3 2 | 1 1 | 11 | | -0.187751 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.856191 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.297575 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.297575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.054858 Printed all double excitations greater than 0.192329 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5560 % Double Excitation Contribution (+/-): 0.3137 % / 2.1303 % ||T1||/||T2|| : 6.3180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.519372 | | 3 2 | 1 1 | 11 | | 0.519372 | | 4 1 | 1 5 | 9 | | -0.619222 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.082317 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.082317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.197541 Printed all double excitations greater than 0.031266 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.611471 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.613746 16.700873 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.613746 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.613723 16.700257 Converged root to diff. 0.000023 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -122.626216152681323 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.6408 % Double Excitation Contribution (+/-): 0.3514 % / 92.0078 % ||T1||/||T2|| : 0.2876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.189199 | | 3 2 | 1 1 | 11 | | -0.189199 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.854845 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.298579 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.298579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.055284 Printed all double excitations greater than 0.192207 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -122.9854869740 Total MP2 energy: -123.2226618738 Total CC2 energy: -123.2239820679 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3467860 | 9.43653 | 76110.735 | 97.87 | | ^1A1 | 2 | 0.5488602 | 14.93524 | 120460.881 | 98.60 | | ^1A1 | 3 | 0.8203502 | 22.32286 | 180046.055 | 96.15 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3194753 | 8.69336 | 70116.712 | 99.57 | | ^3A1 | 2 | 0.4392744 | 11.95326 | 96409.580 | 99.84 | | ^3A1 | 3 | 0.7889558 | 21.46858 | 173155.782 | 98.80 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3113929 | 8.47343 | 68342.842 | 97.66 | | ^1B1 | 2 | 0.6084325 | 16.55629 | 133535.488 | 97.95 | | ^1B1 | 3 | 0.7841392 | 21.33751 | 172098.664 | 95.85 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2292202 | 6.23740 | 50308.016 | 99.73 | | ^3B1 | 2 | 0.5277473 | 14.36073 | 115827.134 | 99.77 | | ^3B1 | 3 | 0.7719099 | 21.00474 | 169414.633 | 98.52 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3113929 | 8.47343 | 68342.842 | 97.66 | | ^1B2 | 2 | 0.6084325 | 16.55629 | 133535.488 | 97.95 | | ^1B2 | 3 | 0.7841392 | 21.33751 | 172098.664 | 95.85 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2292202 | 6.23740 | 50308.016 | 99.73 | | ^3B2 | 2 | 0.5277473 | 14.36073 | 115827.134 | 99.77 | | ^3B2 | 3 | 0.7719099 | 21.00474 | 169414.633 | 98.52 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8453193 | 23.00231 | 185526.150 | 94.56 | | ^1A2 | 2 | 0.8467797 | 23.04205 | 185846.651 | 96.64 | | ^1A2 | 3 | 0.8766755 | 23.85555 | 192408.036 | 92.18 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8097786 | 22.03520 | 177725.859 | 99.38 | | ^3A2 | 2 | 0.8446011 | 22.98277 | 185368.521 | 98.56 | | ^3A2 | 3 | 0.8533414 | 23.22060 | 187286.787 | 99.35 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -122.8771960403 2 ^1A1 -122.6751219022 3 ^1A1 -122.4036318742 1 ^3A1 -122.9045068176 2 ^3A1 -122.7847076944 3 ^3A1 -122.4350262646 1 ^1B1 -122.9125891630 2 ^1B1 -122.6155496130 3 ^1B1 -122.4398428494 1 ^3B1 -122.9947618792 2 ^3B1 -122.6962348071 3 ^3B1 -122.4520721953 1 ^1B2 -122.9125891630 2 ^1B2 -122.6155496130 3 ^1B2 -122.4398428494 1 ^3B2 -122.9947618792 2 ^3B2 -122.6962348071 3 ^3B2 -122.4520721953 1 ^1A2 -122.3786627210 2 ^1A2 -122.3772024105 3 ^1A2 -122.3473065435 1 ^3A2 -122.4142034635 2 ^3A2 -122.3793809314 3 ^3A2 -122.3706406686 Total SCF energy: -122.9854869740 Total RSTAR energy: -123.2239820679 Total CCSD energy: -123.2359591012 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3454544 | 9.40029 | 75818.476 | 96.17 | | ^1A1 | 2 | 0.5436811 | 14.79432 | 119324.211 | 96.51 | | ^1A1 | 3 | 0.7058388 | 19.20685 | 154913.712 | 6.33 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3204936 | 8.72107 | 70340.204 | 99.24 | | ^3A1 | 2 | 0.4434371 | 12.06654 | 97323.194 | 99.61 | | ^3A1 | 3 | 0.7917476 | 21.54455 | 173768.509 | 98.49 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3079682 | 8.38024 | 67591.216 | 95.32 | | ^1B1 | 2 | 0.6004415 | 16.33884 | 131781.676 | 92.72 | | ^1B1 | 3 | 0.7800905 | 21.22734 | 171210.081 | 8.79 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2325803 | 6.32883 | 51045.481 | 99.51 | | ^3B1 | 2 | 0.5299967 | 14.42194 | 116320.821 | 99.44 | | ^3B1 | 3 | 0.7603320 | 20.68969 | 166873.589 | 32.40 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3079682 | 8.38024 | 67591.216 | 95.32 | | ^1B2 | 2 | 0.6004415 | 16.33884 | 131781.676 | 92.72 | | ^1B2 | 3 | 0.7800905 | 21.22734 | 171210.081 | 8.79 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2325803 | 6.32883 | 51045.481 | 99.51 | | ^3B2 | 2 | 0.5299967 | 14.42194 | 116320.821 | 99.44 | | ^3B2 | 3 | 0.7603320 | 20.68969 | 166873.589 | 32.40 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6574841 | 17.89105 | 144301.079 | 11.20 | | ^1A2 | 2 | 0.8367013 | 22.76780 | 183634.711 | 70.56 | | ^1A2 | 3 | 0.8542721 | 23.24593 | 187491.047 | 94.29 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6492252 | 17.66632 | 142488.456 | 10.73 | | ^3A2 | 2 | 0.8105639 | 22.05657 | 177898.211 | 98.60 | | ^3A2 | 3 | 0.8451197 | 22.99688 | 185482.326 | 93.59 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -122.8905047038 2 ^1A1 -122.6922779849 3 ^1A1 -122.5301202857 1 ^3A1 -122.9154655452 2 ^3A1 -122.7925219995 3 ^3A1 -122.4442115100 1 ^1B1 -122.9279908584 2 ^1B1 -122.6355175991 3 ^1B1 -122.4558685650 1 ^3B1 -123.0033787729 2 ^3B1 -122.7059624407 3 ^3B1 -122.4756270786 1 ^1B2 -122.9279908584 2 ^1B2 -122.6355175991 3 ^1B2 -122.4558685650 1 ^3B2 -123.0033787729 2 ^3B2 -122.7059624407 3 ^3B2 -122.4756270786 1 ^1A2 -122.5784750034 2 ^1A2 -122.3992577847 3 ^1A2 -122.3816870273 1 ^3A2 -122.5867339193 2 ^3A2 -122.4253952024 3 ^3A2 -122.3908394344 Total SCF energy: -122.9854869740 Total RSTAR energy: -123.2359591012 Total CC3 energy: -123.2399393059 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3444356 | 9.37257 | 75594.869 | 95.72 | | ^1A1 | 2 | 0.5422273 | 14.75475 | 119005.127 | 96.08 | | ^1A1 | 3 | 0.6247760 | 17.00102 | 137122.483 | 12.92 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3196320 | 8.69763 | 70151.116 | 99.16 | | ^3A1 | 2 | 0.4439872 | 12.08151 | 97443.919 | 99.57 | | ^3A1 | 3 | 0.7946242 | 21.62283 | 174399.862 | 97.77 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3071648 | 8.35838 | 67414.871 | 94.93 | | ^1B1 | 2 | 0.5981989 | 16.27782 | 131289.481 | 91.68 | | ^1B1 | 3 | 0.7358866 | 20.02449 | 161508.438 | 3.33 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2325393 | 6.32772 | 51036.487 | 99.47 | | ^3B1 | 2 | 0.5289971 | 14.39474 | 116101.437 | 99.37 | | ^3B1 | 3 | 0.7160282 | 19.48412 | 157150.015 | 10.61 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3071648 | 8.35838 | 67414.871 | 94.93 | | ^1B2 | 2 | 0.5981989 | 16.27782 | 131289.481 | 91.68 | | ^1B2 | 3 | 0.7358866 | 20.02449 | 161508.438 | 3.33 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2325393 | 6.32772 | 51036.487 | 99.47 | | ^3B2 | 2 | 0.5289971 | 14.39474 | 116101.437 | 99.37 | | ^3B2 | 3 | 0.7160282 | 19.48412 | 157150.015 | 10.61 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6247745 | 17.00098 | 137122.148 | 8.35 | | ^1A2 | 2 | 0.8269245 | 22.50176 | 181488.942 | 39.22 | | ^1A2 | 3 | 0.8551529 | 23.26989 | 187684.370 | 92.88 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6137232 | 16.70026 | 134696.662 | 7.64 | | ^3A2 | 2 | 0.8105094 | 22.05508 | 177886.250 | 97.56 | | ^3A2 | 3 | 0.8376329 | 22.79315 | 183839.172 | 82.27 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -122.8955037382 2 ^1A1 -122.6977120449 3 ^1A1 -122.6151632989 1 ^3A1 -122.9203072997 2 ^3A1 -122.7959521389 3 ^3A1 -122.4453150608 1 ^1B1 -122.9327745512 2 ^1B1 -122.6417404093 3 ^1B1 -122.5040527116 1 ^3B1 -123.0073999578 2 ^3B1 -122.7109422293 3 ^3B1 -122.5239111451 1 ^1B2 -122.9327745512 2 ^1B2 -122.6417404093 3 ^1B2 -122.5040527116 1 ^3B2 -123.0073999578 2 ^3B2 -122.7109422293 3 ^3B2 -122.5239111451 1 ^1A2 -122.6151648253 2 ^1A2 -122.4130148335 3 ^1A2 -122.3847863871 1 ^3A2 -122.6262161527 2 ^3A2 -122.4294299085 3 ^3A2 -122.4023063996 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1353.992 179.319 Date and time (Linux) : Wed Oct 9 15:32:56 2019 Host name : nazare079.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 22 minutes 34 seconds Total wall time used in DALTON: 2 minutes 59 seconds Date and time (Linux) : Wed Oct 9 15:32:56 2019 Host name : nazare079.cluster