************************************************************************ *************** 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 15:36:38 2019 Host name : nazare022.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 1.400 ******************************************************************* *********** 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: 0.05 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.391464 -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 15:36:38 2019 Host name : nazare022.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -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 : 0.032 0.008 .-----------------------------------. | --- 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 15:36:38 2019 Host name : nazare022.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 : 0.02 seconds Date and time (Linux) : Wed Oct 9 15:36:38 2019 Host name : nazare022.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4742 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.7245 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster MP2 energy : -123.2114836513615188 Iter. 1: Coupled cluster CC2 energy : -123.2114006542254288 Iter. 2: Coupled cluster CC2 energy : -123.2126191161191855 Iter. 3: Coupled cluster CC2 energy : -123.2127809085512808 Iter. 4: Coupled cluster CC2 energy : -123.2127603531498892 Iter. 5: Coupled cluster CC2 energy : -123.2127591607626726 Iter. 6: Coupled cluster CC2 energy : -123.2127596993200029 Iter. 7: Coupled cluster CC2 energy : -123.2127597125341936 Iter. 8: Coupled cluster CC2 energy : -123.2127596967606422 Iter. 9: Coupled cluster CC2 energy : -123.2127596968886252 CC2 energy converged to within 0.10D-07 is -123.212759696889 Final 2-norm of the CC vector function: 2.55296785D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -122.9854869740 Total MP2 energy: -123.2114836514 Total CC2 energy: -123.2127596969 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1937 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3469650800 9.4414000994 2 0.5489884724 14.9387362495 3 0.8212861156 22.3483320382 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -122.865794616887229 @@ 1 2 -122.663771224482645 @@ 1 3 -122.391473581275761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8707 % Double Excitation Contribution : 2.1293 % ||T1||/||T2|| : 6.7797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.987817 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.053327 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.091114 | | 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | -0.033310 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.040868 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.040868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.197859 Printed all double excitations greater than 0.029184 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6056 % Double Excitation Contribution : 1.3944 % ||T1||/||T2|| : 8.4092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.987852 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | -0.056595 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.038083 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.031029 | | 2 2 1 1 | 2 2 3 3 | 12 12 | 1024 | 0.028486 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.038083 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.031028 | | 3 3 1 1 | 2 2 3 3 | 12 12 | 1430 | 0.028486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198601 Printed all double excitations greater than 0.023617 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1538 % Double Excitation Contribution : 3.8462 % ||T1||/||T2|| : 5.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | 0.951673 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | -0.053265 | | 1 1 1 1 | 2 1 3 2 | 24 12 | 288 | -0.045462 | | 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | -0.056505 | | 2 1 2 1 | 4 1 1 2 | 37 12 | 678 | 0.061100 | | 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | -0.056509 | | 3 1 3 1 | 4 1 1 2 | 42 12 | 873 | 0.061100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.196116 Printed all double excitations greater than 0.039223 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3196133049 8.6971204373 2 0.4391612974 11.9501867941 3 0.7896436639 21.4872971283 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -122.893146392023084 @@ 1 2 -122.773598399472718 @@ 1 3 -122.423116032955363 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5706 % Double Excitation Contribution (+/-): 0.0842 % / 0.3452 % ||T1||/||T2|| : 15.2284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.991774 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.032605 | | 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | -0.023055 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.019713 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.019713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.199570 Printed all double excitations greater than 0.013105 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.8368 % Double Excitation Contribution (+/-): 0.0284 % / 0.1348 % ||T1||/||T2|| : 24.7353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.993615 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.011578 | | 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | -0.010165 | | 1 1 1 1 | 5 2 3 3 | 27 24 | (-) 375 | 0.008650 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | 0.013210 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | 0.013209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199837 Printed all double excitations greater than 0.008079 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8103 % Double Excitation Contribution (+/-): 0.4809 % / 0.7088 % ||T1||/||T2|| : 9.1134 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | -0.834700 | | 2 2 | 1 1 | 34 | | -0.340463 | | 3 3 | 1 1 | 39 | | -0.340432 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.026416 | | 2 1 2 1 | 4 1 1 2 | 37 12 | (+) 678 | -0.022246 | | 2 1 2 1 | 4 1 1 2 | 37 12 | (-) 678 | -0.026751 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.026413 | | 3 1 3 1 | 4 1 1 2 | 42 12 | (+) 873 | -0.022246 | | 3 1 3 1 | 4 1 1 2 | 42 12 | (-) 873 | -0.026751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.198807 Printed all double excitations greater than 0.021815 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no.481 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3116522653 8.4804895304 2 0.6092730641 16.5791634354 3 0.7852336880 21.3672955780 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -122.901107431608821 @@ 2 2 -122.603486632811325 @@ 2 3 -122.427526008917084 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6590 % Double Excitation Contribution : 2.3410 % ||T1||/||T2|| : 6.4589 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.986245 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.056457 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.092718 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.032279 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.051886 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.032279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.197645 Printed all double excitations greater than 0.030601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9559 % Double Excitation Contribution : 2.0441 % ||T1||/||T2|| : 6.9224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.984889 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.034566 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.084083 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.043798 | | 1 1 2 1 | 7 7 1 2 | 22 18 | 498 | 0.033697 | | 2 3 3 1 | 1 3 1 2 | 12 8 | 1328 | 0.033697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.197945 Printed all double excitations greater than 0.028595 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8587 % Double Excitation Contribution : 4.1413 % ||T1||/||T2|| : 4.8111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | -0.957501 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.048923 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.063943 | | 2 1 1 1 | 3 10 1 1 | 3 10 | 255 | -0.043825 | | 2 1 1 1 | 5 10 1 1 | 5 10 | 257 | -0.059349 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.073174 | | 1 1 2 1 | 11 9 1 1 | 26 9 | 250 | -0.045474 | | 4 1 3 1 | 2 9 1 1 | 28 9 | 252 | -0.060452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.195815 Printed all double excitations greater than 0.040700 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2293958057 6.2421774050 2 0.5280592092 14.3692220270 3 0.7729886657 21.0340915734 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -122.983363891190251 @@ 2 2 -122.684700487695423 @@ 2 3 -122.439771031149718 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7363 % Double Excitation Contribution (+/-): 0.0438 % / 0.2199 % ||T1||/||T2|| : 19.4478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.964243 | | 2 1 | 2 3 | 12 | | -0.255035 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.011254 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.024460 | | 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.013067 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.010872 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.012403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.199736 Printed all double excitations greater than 0.010270 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7695 % Double Excitation Contribution (+/-): 0.0479 % / 0.1825 % ||T1||/||T2|| : 20.8057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.250252 | | 2 1 | 2 3 | 12 | | 0.966151 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.010784 | | 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.009764 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.012068 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.014858 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.012757 | | 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | 0.011739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9985 Printed all single excitations greater than 0.199769 Printed all double excitations greater than 0.009602 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5181 % Double Excitation Contribution (+/-): 0.4994 % / 0.9825 % ||T1||/||T2|| : 8.1536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.958166 | | 2 1 | 2 2 | 7 | | -0.231827 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.024737 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.027494 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.031515 | | 2 1 1 1 | 5 10 1 1 | 5 10 | (+) 257 | 0.026632 | | 2 1 1 1 | 5 10 1 1 | 5 10 | (-) 257 | -0.029329 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.029155 | | 4 1 3 1 | 2 9 1 1 | 28 9 | (+) 252 | 0.030839 | | 4 1 3 1 | 2 9 1 1 | 28 9 | (-) 252 | -0.029528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198513 Printed all double excitations greater than 0.024347 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no.481 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3116522653 8.4804895304 2 0.6092730641 16.5791634354 3 0.7852336880 21.3672955780 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -122.901107431608821 @@ 3 2 -122.603486632811325 @@ 3 3 -122.427526008917084 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6590 % Double Excitation Contribution : 2.3410 % ||T1||/||T2|| : 6.4589 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.986245 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.056457 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.092718 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.032279 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.051886 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.032279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.197645 Printed all double excitations greater than 0.030601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9559 % Double Excitation Contribution : 2.0441 % ||T1||/||T2|| : 6.9224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.984889 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.034566 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.084083 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.043798 | | 1 1 3 1 | 5 7 1 2 | 22 18 | 498 | -0.033697 | | 2 2 3 1 | 1 3 1 2 | 12 8 | 1328 | 0.033697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.197945 Printed all double excitations greater than 0.028595 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8587 % Double Excitation Contribution : 4.1413 % ||T1||/||T2|| : 4.8111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | -0.957501 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.048923 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.073174 | | 3 1 1 1 | 3 10 1 1 | 3 10 | 255 | -0.045474 | | 3 1 1 1 | 5 10 1 1 | 5 10 | 257 | -0.060452 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.063943 | | 1 1 3 1 | 9 9 1 1 | 26 9 | 250 | -0.043825 | | 1 1 3 1 | 11 9 1 1 | 28 9 | 252 | -0.059349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.195815 Printed all double excitations greater than 0.040700 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2293958057 6.2421774050 2 0.5280592092 14.3692220270 3 0.7729886657 21.0340915734 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -122.983363891190251 @@ 3 2 -122.684700487695437 @@ 3 3 -122.439771031149718 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7363 % Double Excitation Contribution (+/-): 0.0438 % / 0.2199 % ||T1||/||T2|| : 19.4478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.964243 | | 3 1 | 2 3 | 12 | | -0.255035 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.011254 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.024460 | | 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.013067 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.012403 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.010872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.199736 Printed all double excitations greater than 0.010270 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7695 % Double Excitation Contribution (+/-): 0.0479 % / 0.1825 % ||T1||/||T2|| : 20.8057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.250252 | | 3 1 | 2 3 | 12 | | 0.966151 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.010784 | | 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.009764 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.012068 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.014858 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.012757 | | 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | 0.011739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9985 Printed all single excitations greater than 0.199769 Printed all double excitations greater than 0.009602 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5181 % Double Excitation Contribution (+/-): 0.4994 % / 0.9825 % ||T1||/||T2|| : 8.1536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.958166 | | 3 1 | 2 2 | 7 | | -0.231827 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.024737 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.029155 | | 3 1 1 1 | 5 10 1 1 | 5 10 | (+) 257 | 0.030839 | | 3 1 1 1 | 5 10 1 1 | 5 10 | (-) 257 | -0.029528 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.031515 | | 1 1 3 1 | 11 9 1 1 | 28 9 | (-) 252 | -0.029329 | | 4 2 1 1 | 1 2 1 3 | 1 12 | (+) 1381 | -0.026632 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.027494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198513 Printed all double excitations greater than 0.024347 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.307 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8455920846 23.0097310987 2 0.8470265698 23.0487654268 3 0.8768493004 23.8602832084 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -122.367167612296214 @@ 4 2 -122.365733127090508 @@ 4 3 -122.335910396452135 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5653 % Double Excitation Contribution : 5.4347 % ||T1||/||T2|| : 4.1714 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.659537 | | 3 2 | 1 1 | 7 | | 0.659537 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.135576 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.046979 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.046979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9449 Printed all single excitations greater than 0.194489 Printed all double excitations greater than 0.046625 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6403 % Double Excitation Contribution : 3.3597 % ||T1||/||T2|| : 5.3632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.675946 | | 3 2 | 1 1 | 7 | | -0.675946 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.041783 | | 4 1 1 1 | 1 11 2 3 | 3 33 | 1299 | 0.036963 | | 3 1 2 1 | 1 8 1 2 | 7 19 | 1079 | -0.036963 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.041783 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.041783 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.041783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.196612 Printed all double excitations greater than 0.036659 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1687 % Double Excitation Contribution : 7.8313 % ||T1||/||T2|| : 3.4306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 5 | | -0.936107 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.241443 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.059941 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.059941 | | 3 2 1 1 | 2 2 3 3 | 12 12 | 320 | -0.056574 | | 4 1 1 1 | 2 2 3 2 | 6 13 | 982 | 0.058323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.192009 Printed all double excitations greater than 0.055969 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8099690209 22.0403782268 2 0.8448894344 22.9906110136 3 0.8536000795 23.2276397241 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -122.402790675954108 @@ 4 2 -122.367870262516931 @@ 4 3 -122.359159617418868 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3800 % Double Excitation Contribution (+/-): 0.1886 % / 0.4315 % ||T1||/||T2|| : 12.6602 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.493250 | | 3 2 | 1 1 | 7 | | 0.493250 | | 4 1 | 1 3 | 5 | | -0.675750 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 7 1 | (-) 7 | -0.003271 | | 3 2 1 1 | 3 1 2 1 | 8 1 | (-) 8 | -0.003321 | | 3 2 1 1 | 5 1 2 1 | 10 1 | (-) 10 | 0.004037 | | 3 2 1 1 | 1 2 1 2 | 1 7 | (-) 169 | 0.003271 | | 3 2 1 1 | 1 3 1 2 | 1 8 | (-) 197 | 0.003321 | | 3 2 1 1 | 1 5 1 2 | 1 10 | (-) 253 | -0.004037 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.004313 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.004313 | | 1 2 3 1 | 1 1 1 1 | 18 1 | (-) 18 | 0.003177 | | 1 2 3 1 | 7 1 1 1 | 24 1 | (-) 24 | 0.004251 | | 1 2 3 1 | 10 1 1 1 | 27 1 | (-) 27 | 0.003164 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.005006 | | 1 2 3 1 | 1 1 1 3 | 18 11 | (-) 298 | -0.006025 | | 1 2 3 1 | 10 1 1 3 | 27 11 | (+) 307 | 0.004159 | | 1 2 3 1 | 1 2 1 3 | 18 12 | (-) 326 | 0.005054 | | 1 2 3 1 | 10 2 1 3 | 27 12 | (+) 335 | -0.005570 | | 3 1 1 2 | 1 1 1 1 | 1 16 | (-) 421 | -0.003164 | | 3 1 1 2 | 1 1 3 1 | 11 16 | (+) 431 | 0.004159 | | 3 1 1 2 | 2 1 3 1 | 12 16 | (+) 432 | -0.005570 | | 3 1 1 2 | 1 2 1 1 | 1 17 | (-) 449 | 0.005006 | | 3 1 1 2 | 1 5 1 1 | 1 20 | (-) 533 | 0.003177 | | 3 1 1 2 | 1 5 3 1 | 11 20 | (-) 543 | -0.006025 | | 3 1 1 2 | 2 5 3 1 | 12 20 | (-) 544 | 0.005054 | | 3 1 1 2 | 1 11 1 1 | 1 26 | (-) 701 | 0.004251 | | 4 1 1 1 | 1 2 2 2 | 3 13 | (-) 979 | -0.009091 | | 4 1 1 1 | 2 2 2 2 | 4 13 | (-) 980 | -0.010022 | | 4 1 1 1 | 2 2 3 2 | 6 13 | (-) 982 | -0.009675 | | 4 1 1 1 | 2 3 2 2 | 4 14 | (-) 996 | -0.005509 | | 4 1 1 1 | 1 6 2 2 | 3 17 | (+) 1043 | -0.003816 | | 4 1 1 1 | 1 6 2 2 | 3 17 | (-) 1043 | 0.004415 | | 4 1 1 1 | 2 6 3 2 | 6 17 | (+) 1046 | -0.004403 | | 4 1 1 1 | 2 6 3 2 | 6 17 | (-) 1046 | 0.004124 | | 4 1 1 1 | 1 7 1 2 | 1 18 | (+) 1057 | 0.006918 | | 4 1 1 1 | 1 7 1 2 | 1 18 | (-) 1057 | -0.007424 | | 4 1 1 1 | 2 7 1 2 | 2 18 | (+) 1058 | -0.006040 | | 4 1 1 1 | 2 7 1 2 | 2 18 | (-) 1058 | 0.007057 | | 4 1 1 1 | 1 7 2 2 | 3 18 | (+) 1059 | 0.005792 | | 4 1 1 1 | 1 7 2 2 | 3 18 | (-) 1059 | -0.005920 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.014147 | | 4 1 1 1 | 1 8 3 2 | 5 19 | (-) 1077 | -0.008233 | | 4 1 1 1 | 2 8 3 2 | 6 19 | (-) 1078 | 0.006292 | | 4 1 1 1 | 2 10 2 2 | 4 21 | (+) 1108 | -0.003555 | | 4 1 1 1 | 1 10 3 2 | 5 21 | (+) 1109 | -0.003585 | | 4 1 1 1 | 1 10 3 2 | 5 21 | (-) 1109 | 0.005356 | | 4 1 1 1 | 1 11 3 2 | 5 22 | (-) 1125 | 0.003976 | | 4 1 1 1 | 1 9 3 3 | 5 31 | (+) 1269 | -0.007297 | | 4 1 1 1 | 1 9 3 3 | 5 31 | (-) 1269 | 0.007837 | | 4 1 1 1 | 1 10 1 3 | 1 32 | (+) 1281 | -0.008912 | | 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | 0.011323 | | 4 1 1 1 | 2 10 1 3 | 2 32 | (-) 1282 | -0.004458 | | 4 1 1 1 | 1 10 2 3 | 3 32 | (+) 1283 | 0.007573 | | 4 1 1 1 | 1 10 2 3 | 3 32 | (-) 1283 | -0.005638 | | 4 1 1 1 | 2 10 3 3 | 6 32 | (+) 1286 | -0.004172 | | 4 1 1 1 | 2 10 3 3 | 6 32 | (-) 1286 | 0.004893 | | 4 1 1 1 | 1 11 1 3 | 1 33 | (-) 1297 | -0.008233 | | 4 1 1 1 | 2 11 1 3 | 2 33 | (-) 1298 | 0.006292 | | 4 1 1 1 | 1 11 2 3 | 3 33 | (-) 1299 | -0.013435 | | 3 1 2 1 | 2 6 1 2 | 8 17 | (-) 1048 | -0.003410 | | 3 1 2 1 | 3 6 1 2 | 9 17 | (+) 1049 | 0.004869 | | 3 1 2 1 | 3 6 1 2 | 9 17 | (-) 1049 | -0.003969 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.009400 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.007109 | | 3 1 2 1 | 4 7 1 2 | 10 18 | (+) 1066 | -0.008912 | | 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | 0.011323 | | 3 1 2 1 | 5 7 1 2 | 11 18 | (-) 1067 | 0.004458 | | 3 1 2 1 | 1 8 1 2 | 7 19 | (-) 1079 | -0.013435 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.012467 | | 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | 0.004862 | | 3 1 2 1 | 4 8 1 2 | 10 19 | (-) 1082 | -0.007043 | | 3 1 2 1 | 5 8 1 2 | 11 19 | (+) 1083 | -0.004982 | | 3 1 2 1 | 5 8 1 2 | 11 19 | (-) 1083 | 0.005419 | | 3 1 2 1 | 1 10 1 2 | 7 21 | (+) 1111 | -0.004669 | | 3 1 2 1 | 1 10 1 2 | 7 21 | (-) 1111 | 0.003561 | | 3 1 2 1 | 4 8 1 3 | 10 30 | (+) 1258 | -0.003816 | | 3 1 2 1 | 4 8 1 3 | 10 30 | (-) 1258 | 0.004415 | | 3 1 2 1 | 2 9 1 3 | 8 31 | (+) 1272 | 0.006918 | | 3 1 2 1 | 2 9 1 3 | 8 31 | (-) 1272 | -0.007424 | | 3 1 2 1 | 3 9 1 3 | 9 31 | (+) 1273 | -0.006040 | | 3 1 2 1 | 3 9 1 3 | 9 31 | (-) 1273 | 0.007057 | | 3 1 2 1 | 4 9 1 3 | 10 31 | (+) 1274 | 0.005792 | | 3 1 2 1 | 4 9 1 3 | 10 31 | (-) 1274 | -0.005920 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.012467 | | 2 1 3 1 | 4 2 1 2 | 15 13 | (-) 991 | -0.005509 | | 2 1 3 1 | 3 6 1 2 | 14 17 | (+) 1054 | -0.007297 | | 2 1 3 1 | 3 6 1 2 | 14 17 | (-) 1054 | 0.007837 | | 2 1 3 1 | 1 7 1 2 | 12 18 | (+) 1068 | 0.007573 | | 2 1 3 1 | 1 7 1 2 | 12 18 | (-) 1068 | -0.005638 | | 2 1 3 1 | 4 7 1 2 | 15 18 | (+) 1071 | -0.004172 | | 2 1 3 1 | 4 7 1 2 | 15 18 | (-) 1071 | 0.004893 | | 2 1 3 1 | 1 8 1 2 | 12 19 | (+) 1084 | 0.013309 | | 2 1 3 1 | 1 8 1 2 | 12 19 | (-) 1084 | -0.012076 | | 2 1 3 1 | 5 10 1 2 | 16 21 | (-) 1120 | 0.003597 | | 2 1 3 1 | 2 8 1 3 | 13 30 | (+) 1261 | -0.004403 | | 2 1 3 1 | 2 8 1 3 | 13 30 | (-) 1261 | 0.004124 | | 2 1 3 1 | 4 8 1 3 | 15 30 | (-) 1263 | -0.003410 | | 2 1 3 1 | 5 8 1 3 | 16 30 | (+) 1264 | 0.004869 | | 2 1 3 1 | 5 8 1 3 | 16 30 | (-) 1264 | -0.003969 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.009400 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.007109 | | 2 1 3 1 | 1 10 1 3 | 12 32 | (-) 1292 | -0.007043 | | 2 1 3 1 | 2 10 1 3 | 13 32 | (-) 1293 | 0.005419 | | 2 1 3 1 | 3 10 1 3 | 14 32 | (-) 1294 | -0.012076 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.014147 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | -0.004862 | | 4 2 1 2 | 1 5 1 1 | 1 38 | (+) 1377 | 0.004982 | | 3 2 2 2 | 5 1 1 1 | 11 34 | (+) 1323 | -0.003555 | | 3 2 2 2 | 1 2 1 1 | 7 35 | (-) 1335 | 0.003976 | | 2 2 3 2 | 1 1 1 1 | 12 34 | (+) 1324 | -0.003585 | | 2 2 3 2 | 1 1 1 1 | 12 34 | (-) 1324 | 0.005356 | | 2 2 3 2 | 3 1 1 1 | 14 34 | (+) 1326 | -0.004669 | | 2 2 3 2 | 3 1 1 1 | 14 34 | (-) 1326 | 0.003561 | | 2 2 3 2 | 1 2 1 1 | 12 35 | (-) 1340 | 0.003597 | | 2 3 3 3 | 1 2 1 1 | 12 40 | (+) 1420 | -0.013309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.199379 Printed all double excitations greater than 0.003150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5622 % Double Excitation Contribution (+/-): 0.3495 % / 1.0883 % ||T1||/||T2|| : 8.2797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.682198 | | 3 2 | 1 1 | 7 | | 0.682198 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.047301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.198557 Printed all double excitations greater than 0.023981 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3526 % Double Excitation Contribution (+/-): 0.1572 % / 0.4902 % ||T1||/||T2|| : 12.3879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.460117 | | 3 2 | 1 1 | 7 | | 0.460117 | | 4 1 | 1 3 | 5 | | 0.740290 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 5 1 2 1 | 10 1 | (-) 10 | 0.003796 | | 3 2 1 1 | 1 5 1 2 | 1 10 | (-) 253 | -0.003796 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.008247 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.008247 | | 4 2 2 1 | 1 1 1 3 | 16 11 | (-) 296 | -0.006120 | | 1 2 3 1 | 7 1 1 1 | 24 1 | (-) 24 | 0.004032 | | 1 2 3 1 | 10 1 1 1 | 27 1 | (+) 27 | -0.003418 | | 1 2 3 1 | 10 1 1 1 | 27 1 | (-) 27 | 0.003598 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.004686 | | 1 2 3 1 | 2 1 1 3 | 19 11 | (-) 299 | -0.006113 | | 1 2 3 1 | 10 1 1 3 | 27 11 | (-) 307 | 0.014661 | | 1 2 3 1 | 10 2 1 3 | 27 12 | (-) 335 | -0.010378 | | 3 1 1 2 | 1 1 1 1 | 1 16 | (+) 421 | -0.003418 | | 3 1 1 2 | 1 1 1 1 | 1 16 | (-) 421 | -0.003598 | | 3 1 1 2 | 1 1 3 1 | 11 16 | (-) 431 | -0.014661 | | 3 1 1 2 | 2 1 3 1 | 12 16 | (-) 432 | 0.010378 | | 3 1 1 2 | 1 2 1 1 | 1 17 | (-) 449 | 0.004686 | | 3 1 1 2 | 1 3 3 1 | 11 18 | (-) 487 | 0.006120 | | 3 1 1 2 | 1 6 3 1 | 11 21 | (-) 571 | 0.006113 | | 3 1 1 2 | 1 11 1 1 | 1 26 | (-) 701 | 0.004032 | | 1 1 3 2 | 1 1 1 1 | 18 16 | (-) 438 | 0.003601 | | 1 1 3 2 | 10 5 1 1 | 27 20 | (-) 559 | 0.003601 | | 4 1 1 1 | 1 2 2 2 | 3 13 | (-) 979 | 0.010434 | | 4 1 1 1 | 2 2 2 2 | 4 13 | (-) 980 | 0.011434 | | 4 1 1 1 | 2 2 3 2 | 6 13 | (-) 982 | 0.010918 | | 4 1 1 1 | 2 3 2 2 | 4 14 | (-) 996 | 0.003902 | | 4 1 1 1 | 1 6 2 2 | 3 17 | (+) 1043 | -0.003672 | | 4 1 1 1 | 1 6 2 2 | 3 17 | (-) 1043 | 0.004261 | | 4 1 1 1 | 2 6 3 2 | 6 17 | (+) 1046 | -0.004194 | | 4 1 1 1 | 2 6 3 2 | 6 17 | (-) 1046 | 0.003935 | | 4 1 1 1 | 1 7 1 2 | 1 18 | (+) 1057 | 0.006678 | | 4 1 1 1 | 1 7 1 2 | 1 18 | (-) 1057 | -0.007159 | | 4 1 1 1 | 2 7 1 2 | 2 18 | (+) 1058 | -0.005855 | | 4 1 1 1 | 2 7 1 2 | 2 18 | (-) 1058 | 0.006835 | | 4 1 1 1 | 1 7 2 2 | 3 18 | (+) 1059 | 0.005581 | | 4 1 1 1 | 1 7 2 2 | 3 18 | (-) 1059 | -0.005717 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.013708 | | 4 1 1 1 | 1 8 3 2 | 5 19 | (-) 1077 | -0.007891 | | 4 1 1 1 | 2 8 3 2 | 6 19 | (-) 1078 | 0.006092 | | 4 1 1 1 | 1 10 3 2 | 5 21 | (+) 1109 | -0.005261 | | 4 1 1 1 | 1 10 3 2 | 5 21 | (-) 1109 | 0.006160 | | 4 1 1 1 | 2 10 3 2 | 6 21 | (+) 1110 | -0.003901 | | 4 1 1 1 | 1 9 3 3 | 5 31 | (+) 1269 | -0.007141 | | 4 1 1 1 | 1 9 3 3 | 5 31 | (-) 1269 | 0.007681 | | 4 1 1 1 | 1 10 1 3 | 1 32 | (+) 1281 | -0.005867 | | 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | 0.011088 | | 4 1 1 1 | 2 10 1 3 | 2 32 | (+) 1282 | -0.004936 | | 4 1 1 1 | 2 10 1 3 | 2 32 | (-) 1282 | -0.004195 | | 4 1 1 1 | 1 10 2 3 | 3 32 | (+) 1283 | 0.004488 | | 4 1 1 1 | 1 10 2 3 | 3 32 | (-) 1283 | -0.003624 | | 4 1 1 1 | 2 10 3 3 | 6 32 | (-) 1286 | 0.005155 | | 4 1 1 1 | 1 11 1 3 | 1 33 | (-) 1297 | -0.007891 | | 4 1 1 1 | 2 11 1 3 | 2 33 | (-) 1298 | 0.006092 | | 4 1 1 1 | 1 11 2 3 | 3 33 | (-) 1299 | -0.012895 | | 3 1 2 1 | 2 6 1 2 | 8 17 | (-) 1048 | -0.003280 | | 3 1 2 1 | 3 6 1 2 | 9 17 | (+) 1049 | 0.004623 | | 3 1 2 1 | 3 6 1 2 | 9 17 | (-) 1049 | -0.003791 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.006711 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.005546 | | 3 1 2 1 | 4 7 1 2 | 10 18 | (+) 1066 | -0.005867 | | 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | 0.011088 | | 3 1 2 1 | 5 7 1 2 | 11 18 | (+) 1067 | 0.004936 | | 3 1 2 1 | 5 7 1 2 | 11 18 | (-) 1067 | 0.004195 | | 3 1 2 1 | 1 8 1 2 | 7 19 | (-) 1079 | -0.012895 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.012114 | | 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | 0.005340 | | 3 1 2 1 | 4 8 1 2 | 10 19 | (-) 1082 | -0.006730 | | 3 1 2 1 | 5 8 1 2 | 11 19 | (+) 1083 | -0.004939 | | 3 1 2 1 | 5 8 1 2 | 11 19 | (-) 1083 | 0.005277 | | 3 1 2 1 | 4 8 1 3 | 10 30 | (+) 1258 | -0.003672 | | 3 1 2 1 | 4 8 1 3 | 10 30 | (-) 1258 | 0.004261 | | 3 1 2 1 | 2 9 1 3 | 8 31 | (+) 1272 | 0.006678 | | 3 1 2 1 | 2 9 1 3 | 8 31 | (-) 1272 | -0.007159 | | 3 1 2 1 | 3 9 1 3 | 9 31 | (+) 1273 | -0.005855 | | 3 1 2 1 | 3 9 1 3 | 9 31 | (-) 1273 | 0.006835 | | 3 1 2 1 | 4 9 1 3 | 10 31 | (+) 1274 | 0.005581 | | 3 1 2 1 | 4 9 1 3 | 10 31 | (-) 1274 | -0.005717 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.012114 | | 2 1 3 1 | 4 2 1 2 | 15 13 | (-) 991 | 0.003902 | | 2 1 3 1 | 3 6 1 2 | 14 17 | (+) 1054 | -0.007141 | | 2 1 3 1 | 3 6 1 2 | 14 17 | (-) 1054 | 0.007681 | | 2 1 3 1 | 1 7 1 2 | 12 18 | (+) 1068 | 0.004488 | | 2 1 3 1 | 1 7 1 2 | 12 18 | (-) 1068 | -0.003624 | | 2 1 3 1 | 4 7 1 2 | 15 18 | (-) 1071 | 0.005155 | | 2 1 3 1 | 1 8 1 2 | 12 19 | (+) 1084 | 0.012692 | | 2 1 3 1 | 1 8 1 2 | 12 19 | (-) 1084 | -0.011630 | | 2 1 3 1 | 2 8 1 3 | 13 30 | (+) 1261 | -0.004194 | | 2 1 3 1 | 2 8 1 3 | 13 30 | (-) 1261 | 0.003935 | | 2 1 3 1 | 4 8 1 3 | 15 30 | (-) 1263 | -0.003280 | | 2 1 3 1 | 5 8 1 3 | 16 30 | (+) 1264 | 0.004623 | | 2 1 3 1 | 5 8 1 3 | 16 30 | (-) 1264 | -0.003791 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.006711 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.005546 | | 2 1 3 1 | 1 10 1 3 | 12 32 | (-) 1292 | -0.006730 | | 2 1 3 1 | 2 10 1 3 | 13 32 | (-) 1293 | 0.005277 | | 2 1 3 1 | 3 10 1 3 | 14 32 | (-) 1294 | -0.011630 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.013708 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | -0.005340 | | 4 2 1 2 | 1 5 1 1 | 1 38 | (+) 1377 | 0.004939 | | 2 2 3 2 | 1 1 1 1 | 12 34 | (+) 1324 | -0.005261 | | 2 2 3 2 | 1 1 1 1 | 12 34 | (-) 1324 | 0.006160 | | 2 2 3 2 | 2 1 1 1 | 13 34 | (+) 1325 | 0.003901 | | 2 3 3 3 | 1 2 1 1 | 12 40 | (+) 1420 | -0.012692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199352 Printed all double excitations greater than 0.003218 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -123.2127596968886252 Iter. 1: Coupled cluster CCSD energy : -123.2206644356495957 Iter. 2: Coupled cluster CCSD energy : -123.2252361492517991 Iter. 3: Coupled cluster CCSD energy : -123.2250980271343650 Iter. 4: Coupled cluster CCSD energy : -123.2250970931240772 Iter. 5: Coupled cluster CCSD energy : -123.2250958898902411 Iter. 6: Coupled cluster CCSD energy : -123.2250922906852253 Iter. 7: Coupled cluster CCSD energy : -123.2250924195292896 Iter. 8: Coupled cluster CCSD energy : -123.2250924520955664 Iter. 9: Coupled cluster CCSD energy : -123.2250924508912959 CCSD energy converged to within 0.10D-07 is -123.225092450891 Final 2-norm of the CC vector function: 6.69617254D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -122.9854869740 Total RSTAR energy: -123.2127596969 Total CCSD energy: -123.2250924509 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1937 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3456153507 9.4046720980 2 0.5437577910 14.7964021687 3 0.6567946093 17.8722904609 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -122.879477100144641 @@ 1 2 -122.681334659867716 @@ 1 3 -122.568297841582250 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1461 % Double Excitation Contribution : 3.8539 % ||T1||/||T2|| : 4.9948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.979060 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.061427 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.129515 | | 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | -0.061605 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.052101 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.052101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.196108 Printed all double excitations greater than 0.039263 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4905 % Double Excitation Contribution : 3.5095 % ||T1||/||T2|| : 5.2435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.977042 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | -0.094752 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.067929 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.039809 | | 2 2 1 1 | 2 2 3 3 | 12 12 | 1024 | 0.058690 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.067933 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.039812 | | 3 3 1 1 | 2 2 3 3 | 12 12 | 1430 | 0.058690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.196459 Printed all double excitations greater than 0.037467 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.7790 % Double Excitation Contribution : 83.2210 % ||T1||/||T2|| : 0.4490 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 25 | | -0.356126 | | 2 2 | 1 1 | 34 | | -0.137673 | | 3 3 | 1 1 | 39 | | 0.137682 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.502848 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.395191 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.502870 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.395183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.081924 Printed all double excitations greater than 0.182451 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3206628451 8.7256798802 2 0.4433902268 12.0652618171 3 0.7920730434 21.5534039056 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -122.904429605779711 @@ 1 2 -122.781702224065668 @@ 1 3 -122.433019407516170 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2369 % Double Excitation Contribution (+/-): 0.0931 % / 0.6700 % ||T1||/||T2|| : 11.4035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.990366 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.049129 | | 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | -0.033662 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.026053 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.026053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.199235 Printed all double excitations greater than 0.017471 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6085 % Double Excitation Contribution (+/-): 0.0324 % / 0.3591 % ||T1||/||T2|| : 15.9513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.992591 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.021156 | | 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | -0.015876 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | 0.027635 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | 0.027635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199608 Printed all double excitations greater than 0.012514 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4763 % Double Excitation Contribution (+/-): 0.4528 % / 1.0709 % ||T1||/||T2|| : 8.0394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | -0.704381 | | 2 2 | 1 1 | 34 | | -0.452861 | | 3 3 | 1 1 | 39 | | -0.452837 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | 0.039644 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | 0.039645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.198470 Printed all double excitations greater than 0.024687 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3081811403 8.3860354146 2 0.6011663140 16.3585675434 3 0.7793907741 21.2083018034 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -122.916911310603723 @@ 2 2 -122.623926136927125 @@ 2 3 -122.445701676804148 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2892 % Double Excitation Contribution : 4.7108 % ||T1||/||T2|| : 4.4975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.974264 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.074313 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.143315 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.081341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.195232 Printed all double excitations greater than 0.043409 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6537 % Double Excitation Contribution : 7.3463 % ||T1||/||T2|| : 3.5514 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.957817 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.191244 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.115865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.192514 Printed all double excitations greater than 0.054208 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.0895 % Double Excitation Contribution : 91.9105 % ||T1||/||T2|| : 0.2967 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 | 16 | | -0.209655 | | 2 1 | 1 2 | 6 | | 0.160593 | | 2 1 | 4 3 | 14 | | -0.058499 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.824636 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | 0.445957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.056884 Printed all double excitations greater than 0.191740 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2328185097 6.3353139187 2 0.5303630977 14.4319140225 3 0.7596769960 20.6718626126 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -122.992273941187904 @@ 2 2 -122.694729353184982 @@ 2 3 -122.465415454929527 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5116 % Double Excitation Contribution (+/-): 0.0454 % / 0.4430 % ||T1||/||T2|| : 14.2738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.964276 | | 2 1 | 2 3 | 12 | | -0.250471 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.018290 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.039236 | | 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.022270 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.016397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9976 Printed all single excitations greater than 0.199511 Printed all double excitations greater than 0.013977 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4366 % Double Excitation Contribution (+/-): 0.0623 % / 0.5011 % ||T1||/||T2|| : 13.2847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.242178 | | 2 1 | 2 3 | 12 | | 0.966574 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.020678 | | 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.015658 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.019307 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.033002 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.024973 | | 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | 0.021266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9981 Printed all single excitations greater than 0.199436 Printed all double excitations greater than 0.015012 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.3832 % Double Excitation Contribution (+/-): 0.2747 % / 69.3421 % ||T1||/||T2|| : 0.6606 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 | 16 | | 0.359378 | | 2 1 | 1 2 | 6 | | 0.394055 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.750532 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | -0.323876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.110242 Printed all double excitations greater than 0.166873 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3081811403 8.3860354146 2 0.6011663140 16.3585675434 3 0.7793907741 21.2083018034 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -122.916911310603723 @@ 3 2 -122.623926136927153 @@ 3 3 -122.445701676804148 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2892 % Double Excitation Contribution : 4.7108 % ||T1||/||T2|| : 4.4975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.974264 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.074313 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.143315 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.081341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.195232 Printed all double excitations greater than 0.043409 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6537 % Double Excitation Contribution : 7.3463 % ||T1||/||T2|| : 3.5514 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.957817 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.191244 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.115865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.192514 Printed all double excitations greater than 0.054208 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.0895 % Double Excitation Contribution : 91.9105 % ||T1||/||T2|| : 0.2967 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 | 18 | | -0.209655 | | 3 1 | 1 2 | 6 | | 0.160593 | | 3 1 | 4 3 | 14 | | -0.058499 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.824636 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | 0.445957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.056884 Printed all double excitations greater than 0.191740 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2328185097 6.3353139187 2 0.5303630977 14.4319140225 3 0.7596769960 20.6718626126 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -122.992273941187918 @@ 3 2 -122.694729353185011 @@ 3 3 -122.465415454929541 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5116 % Double Excitation Contribution (+/-): 0.0454 % / 0.4430 % ||T1||/||T2|| : 14.2738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.964276 | | 3 1 | 2 3 | 12 | | -0.250471 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.018290 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.039236 | | 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.022270 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.016397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9976 Printed all single excitations greater than 0.199511 Printed all double excitations greater than 0.013977 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4366 % Double Excitation Contribution (+/-): 0.0623 % / 0.5011 % ||T1||/||T2|| : 13.2847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.242178 | | 3 1 | 2 3 | 12 | | 0.966574 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.020678 | | 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.015658 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.019307 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.033002 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.024973 | | 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | 0.021266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9981 Printed all single excitations greater than 0.199436 Printed all double excitations greater than 0.015012 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.3832 % Double Excitation Contribution (+/-): 0.2747 % / 69.3421 % ||T1||/||T2|| : 0.6606 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 | 18 | | 0.359378 | | 3 1 | 1 2 | 6 | | 0.394055 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.750532 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | -0.323876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.110242 Printed all double excitations greater than 0.166873 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6567950542 17.8723025678 2 0.8364851088 22.7619176826 3 0.8543391229 23.2477501181 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -122.568297396662430 @@ 4 2 -122.388607342048417 @@ 4 3 -122.370753328017628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.1351 % Double Excitation Contribution : 88.8649 % ||T1||/||T2|| : 0.3540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.112178 | | 3 2 | 1 1 | 7 | | -0.112178 | | 4 1 | 1 3 | 5 | | -0.290095 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.819162 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.321869 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.321869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.066738 Printed all double excitations greater than 0.188536 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.7758 % Double Excitation Contribution : 30.2242 % ||T1||/||T2|| : 1.5194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.578453 | | 3 2 | 1 1 | 7 | | -0.578453 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.367513 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.367513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.167064 Printed all double excitations greater than 0.109953 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2682 % Double Excitation Contribution : 5.7318 % ||T1||/||T2|| : 4.0554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.651720 | | 3 2 | 1 1 | 7 | | 0.651720 | | 4 1 | 1 3 | 5 | | -0.215301 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.129212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.194184 Printed all double excitations greater than 0.047882 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6485068688 17.6467695688 2 0.8106638800 22.0592863026 3 0.8450935529 22.9961653609 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -122.576585582125944 @@ 4 2 -122.414428570936948 @@ 4 3 -122.379998898007386 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.6782 % Double Excitation Contribution (+/-): 0.2997 % / 89.0221 % ||T1||/||T2|| : 0.3458 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.223866 | | 3 2 | 1 1 | 7 | | -0.223866 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.835456 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.301054 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.301054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.065355 Printed all double excitations greater than 0.189020 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5735 % Double Excitation Contribution (+/-): 0.2374 % / 1.1890 % ||T1||/||T2|| : 8.3129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.524416 | | 3 2 | 1 1 | 7 | | 0.524416 | | 4 1 | 1 3 | 5 | | -0.616828 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.052654 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.052654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.198568 Printed all double excitations greater than 0.023887 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3407 % Double Excitation Contribution (+/-): 0.1198 % / 6.5394 % ||T1||/||T2|| : 3.7439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.373020 | | 3 2 | 1 1 | 7 | | 0.373020 | | 4 1 | 1 3 | 5 | | 0.804842 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.168932 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.168932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.193226 Printed all double excitations greater than 0.051611 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -123.2250924508912959 Iter. 1: Coupled cluster CC3 energy : -123.2287613514987328 Iter. 2: Coupled cluster CC3 energy : -123.2287899853044451 Iter. 3: Coupled cluster CC3 energy : -123.2289368685033679 Iter. 4: Coupled cluster CC3 energy : -123.2289474512661371 Iter. 5: Coupled cluster CC3 energy : -123.2289453649136988 Iter. 6: Coupled cluster CC3 energy : -123.2289451030121370 Iter. 7: Coupled cluster CC3 energy : -123.2289451156081697 Iter. 8: Coupled cluster CC3 energy : -123.2289451078260640 CC3 energy converged to within 0.10D-07 is -123.228945107826 Final 2-norm of the CC vector function: 5.73255154D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -122.9854869740 Total RSTAR energy: -123.2250924509 Total CC3 energy: -123.2289451078 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1937 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.656795 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3443403744 9.3699782267 2 0.5422671247 14.7558390755 3 0.6252652135 17.0143319582 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -122.884604733428759 @@ 1 2 -122.686677983092750 @@ 1 3 -122.603679894307575 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6585 % Double Excitation Contribution : 4.3415 % ||T1||/||T2|| : 4.6940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.976611 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.069640 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.135649 | | 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | -0.062614 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.056627 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.056627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.195610 Printed all double excitations greater than 0.041673 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0651 % Double Excitation Contribution : 3.9349 % ||T1||/||T2|| : 4.9410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.975127 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | -0.095406 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.077798 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.039868 | | 2 2 1 1 | 2 2 3 3 | 12 12 | 1024 | 0.060936 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.077798 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.039868 | | 3 3 1 1 | 2 2 3 3 | 12 12 | 1430 | 0.060936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.196026 Printed all double excitations greater than 0.039673 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.9832 % Double Excitation Contribution : 87.0168 % ||T1||/||T2|| : 0.3863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 25 | | -0.314324 | | 2 2 | 1 1 | 34 | | -0.119513 | | 3 3 | 1 1 | 39 | | 0.119513 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.522254 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.393933 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.522255 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.393933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.072064 Printed all double excitations greater than 0.186566 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= 0.625265 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344370 9.370784 2 0.542288 14.756411 3 0.625580 17.022903 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= 0.625580 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344370 9.370779 2 0.542288 14.756407 3 0.625578 17.022831 Converged root to diff. 0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -122.603367552604965 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6632 % Double Excitation Contribution : 4.3368 % ||T1||/||T2|| : 4.6966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.976636 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.069554 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.135583 | | 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | -0.062621 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.056590 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.056590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.195615 Printed all double excitations greater than 0.041650 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0680 % Double Excitation Contribution : 3.9320 % ||T1||/||T2|| : 4.9429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.975140 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | -0.095400 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.077749 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.039843 | | 2 2 1 1 | 2 2 3 3 | 12 12 | 1024 | 0.060929 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.077749 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.039843 | | 3 3 1 1 | 2 2 3 3 | 12 12 | 1430 | 0.060929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.196029 Printed all double excitations greater than 0.039659 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.0118 % Double Excitation Contribution : 86.9882 % ||T1||/||T2|| : 0.3868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 25 | | -0.314714 | | 2 2 | 1 1 | 34 | | -0.119591 | | 3 3 | 1 1 | 39 | | 0.119591 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.522021 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.394067 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.522021 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.394067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.072144 Printed all double excitations greater than 0.186535 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= 0.542288 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344444 9.372790 2 0.542350 14.758089 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 -122.686595304198264 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6768 % Double Excitation Contribution : 4.3232 % ||T1||/||T2|| : 4.7044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.976705 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.069294 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.135407 | | 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | -0.062602 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.056481 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.056481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.195629 Printed all double excitations greater than 0.041584 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0833 % Double Excitation Contribution : 3.9167 % ||T1||/||T2|| : 4.9530 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.975215 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | -0.095412 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.077358 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.039860 | | 2 2 1 1 | 2 2 3 3 | 12 12 | 1024 | 0.060866 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.077358 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.039860 | | 3 3 1 1 | 2 2 3 3 | 12 12 | 1430 | 0.060866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.196044 Printed all double excitations greater than 0.039581 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.344444 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344606 9.377210 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.344606 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344606 9.377208 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 -122.884339050315788 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7052 % Double Excitation Contribution : 4.2948 % ||T1||/||T2|| : 4.7206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.976850 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.068764 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.135026 | | 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | -0.062580 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.056253 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.056253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.195658 Printed all double excitations greater than 0.041448 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.792073 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3193907680 8.6910648998 2 0.4438822067 12.0786492704 3 0.7948039609 21.6277159523 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -122.909554339874717 @@ 1 2 -122.785062901130729 @@ 1 3 -122.434141146903784 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1499 % Double Excitation Contribution (+/-): 0.1045 % / 0.7456 % ||T1||/||T2|| : 10.7999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.989815 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.051298 | | 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | -0.034414 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.028294 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.028294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199148 Printed all double excitations greater than 0.018440 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5640 % Double Excitation Contribution (+/-): 0.0366 % / 0.3994 % ||T1||/||T2|| : 15.1112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.992428 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.022869 | | 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | -0.016098 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | 0.029066 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | 0.029066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199564 Printed all double excitations greater than 0.013206 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7723 % Double Excitation Contribution (+/-): 0.6207 % / 1.6069 % ||T1||/||T2|| : 6.6249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | -0.641941 | | 2 2 | 1 1 | 34 | | -0.489970 | | 3 3 | 1 1 | 39 | | -0.489965 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | 0.057727 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | 0.057725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.197760 Printed all double excitations greater than 0.029851 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= 0.794804 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319389 8.691022 2 0.443882 12.078651 3 0.794811 21.627909 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -122.434134051781527 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1499 % Double Excitation Contribution (+/-): 0.1045 % / 0.7456 % ||T1||/||T2|| : 10.7999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.989815 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.051298 | | 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | -0.034414 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.028294 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.028294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199148 Printed all double excitations greater than 0.018440 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5640 % Double Excitation Contribution (+/-): 0.0366 % / 0.3994 % ||T1||/||T2|| : 15.1112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.992428 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.022869 | | 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | -0.016098 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | 0.029066 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | 0.029066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199564 Printed all double excitations greater than 0.013206 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7723 % Double Excitation Contribution (+/-): 0.6207 % / 1.6069 % ||T1||/||T2|| : 6.6249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | -0.641941 | | 2 2 | 1 1 | 34 | | -0.489970 | | 3 3 | 1 1 | 39 | | -0.489965 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | 0.057727 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | 0.057725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.197760 Printed all double excitations greater than 0.029851 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= 0.443882 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319702 8.699522 2 0.443923 12.079771 Converged root to diff. -0.000041 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -122.785021692349957 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1583 % Double Excitation Contribution (+/-): 0.1035 % / 0.7382 % ||T1||/||T2|| : 10.8541 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.989874 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.051055 | | 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | -0.034354 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.028093 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.028093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.199157 Printed all double excitations greater than 0.018348 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5679 % Double Excitation Contribution (+/-): 0.0362 % / 0.3959 % ||T1||/||T2|| : 15.1800 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.992444 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.022701 | | 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | -0.016082 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | 0.028963 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | 0.028963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199567 Printed all double excitations greater than 0.013147 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.319702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319797 8.702119 Converged root to diff. -0.000095 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -122.909148113305179 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1607 % Double Excitation Contribution (+/-): 0.1032 % / 0.7361 % ||T1||/||T2|| : 10.8697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.989886 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.050984 | | 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | -0.034338 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.028039 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.028039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.199159 Printed all double excitations greater than 0.018322 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.779391 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3070698835 8.3557965786 2 0.5989152912 16.2973140972 3 0.7360533199 20.0290296865 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -122.921875224350217 @@ 2 2 -122.630029816658478 @@ 2 3 -122.492891787937964 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8521 % Double Excitation Contribution : 5.1479 % ||T1||/||T2|| : 4.2925 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.972039 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.083446 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.148204 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.082364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.194784 Printed all double excitations greater than 0.045378 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5932 % Double Excitation Contribution : 8.4068 % ||T1||/||T2|| : 3.3008 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.952490 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.207929 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.121763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.191409 Printed all double excitations greater than 0.057989 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3541 % Double Excitation Contribution : 96.6459 % ||T1||/||T2|| : 0.1863 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 | 16 | | -0.153508 | | 2 1 | 1 2 | 6 | | 0.038858 | | 2 1 | 1 3 | 11 | | -0.055146 | | 2 1 | 3 3 | 13 | | -0.042676 | | 2 1 | 4 3 | 14 | | -0.056285 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.865155 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | 0.429528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.036629 Printed all double excitations greater than 0.196617 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= 0.736053 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307104 8.356733 2 0.598968 16.298755 3 0.736724 20.047291 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= 0.736724 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307104 8.356720 2 0.598967 16.298734 3 0.736714 20.047014 Converged root to diff. 0.000010 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -122.492230860152716 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8586 % Double Excitation Contribution : 5.1414 % ||T1||/||T2|| : 4.2953 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.972072 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.083289 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.148138 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.082354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.194791 Printed all double excitations greater than 0.045349 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6044 % Double Excitation Contribution : 8.3956 % ||T1||/||T2|| : 3.3032 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.952546 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.207789 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.121735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.191420 Printed all double excitations greater than 0.057950 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3698 % Double Excitation Contribution : 96.6302 % ||T1||/||T2|| : 0.1867 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 | 16 | | -0.153933 | | 2 1 | 1 2 | 6 | | 0.039038 | | 2 1 | 1 3 | 11 | | -0.055144 | | 2 1 | 3 3 | 13 | | -0.042744 | | 2 1 | 4 3 | 14 | | -0.056337 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.864698 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | 0.430124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.036714 Printed all double excitations greater than 0.196601 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= 0.598967 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307206 8.359495 2 0.599124 16.302990 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= 0.599124 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307206 8.359492 2 0.599124 16.302985 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 -122.629821396626525 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8788 % Double Excitation Contribution : 5.1212 % ||T1||/||T2|| : 4.3043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.972178 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.082838 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.147914 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.082328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.194812 Printed all double excitations greater than 0.045260 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6578 % Double Excitation Contribution : 8.3422 % ||T1||/||T2|| : 3.3147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.952818 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.206968 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.121473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.191476 Printed all double excitations greater than 0.057766 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.307206 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307399 8.364752 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.307399 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307399 8.364749 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 -122.921546243156413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9146 % Double Excitation Contribution : 5.0854 % ||T1||/||T2|| : 4.3202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.972364 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.082007 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.147545 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.082282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.194848 Printed all double excitations greater than 0.045101 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.759677 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2325308477 6.3274862361 2 0.5292650654 14.4020350444 3 0.7161602282 19.4877111253 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -122.996414260175968 @@ 2 2 -122.699680042393396 @@ 2 3 -122.512784879632449 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4671 % Double Excitation Contribution (+/-): 0.0495 % / 0.4834 % ||T1||/||T2|| : 13.6617 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.964110 | | 2 1 | 2 3 | 12 | | -0.250277 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.020582 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.040361 | | 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.022699 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.017884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.199466 Printed all double excitations greater than 0.014600 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3641 % Double Excitation Contribution (+/-): 0.0725 % / 0.5634 % ||T1||/||T2|| : 12.5006 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.243467 | | 2 1 | 2 3 | 12 | | 0.965916 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.021742 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.021246 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.036053 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.025470 | | 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | 0.021763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9978 Printed all single excitations greater than 0.199363 Printed all double excitations greater than 0.015948 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.6275 % Double Excitation Contribution (+/-): 0.2803 % / 89.0922 % ||T1||/||T2|| : 0.3448 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 | 16 | | 0.282624 | | 2 1 | 1 2 | 6 | | 0.132136 | | 2 1 | 2 3 | 12 | | 0.066150 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.866280 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | -0.339227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.065200 Printed all double excitations greater than 0.189074 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= 0.716160 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232554 6.328119 2 0.529289 14.402684 3 0.716847 19.506401 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= 0.716847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232554 6.328112 2 0.529289 14.402675 3 0.716837 19.506136 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 -122.512107791253598 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4676 % Double Excitation Contribution (+/-): 0.0495 % / 0.4830 % ||T1||/||T2|| : 13.6683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.964111 | | 2 1 | 2 3 | 12 | | -0.250280 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.020550 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.040353 | | 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.022689 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.017866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.199467 Printed all double excitations greater than 0.014593 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3644 % Double Excitation Contribution (+/-): 0.0725 % / 0.5631 % ||T1||/||T2|| : 12.5037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.243428 | | 2 1 | 2 3 | 12 | | 0.965927 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.021739 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.021240 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.036023 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.025469 | | 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | 0.021758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9978 Printed all single excitations greater than 0.199363 Printed all double excitations greater than 0.015944 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.7224 % Double Excitation Contribution (+/-): 0.2798 % / 88.9978 % ||T1||/||T2|| : 0.3466 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 | 16 | | 0.283673 | | 2 1 | 1 2 | 6 | | 0.133375 | | 2 1 | 2 3 | 12 | | 0.066028 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.865553 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | -0.339633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.065490 Printed all double excitations greater than 0.188974 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= 0.529289 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232649 6.330707 2 0.529427 14.406439 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= 0.529427 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232649 6.330706 2 0.529427 14.406437 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 -122.699518278482699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4697 % Double Excitation Contribution (+/-): 0.0492 % / 0.4810 % ||T1||/||T2|| : 13.6962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.964120 | | 2 1 | 2 3 | 12 | | -0.250285 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.020447 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.040291 | | 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.022686 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.017800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.199469 Printed all double excitations greater than 0.014564 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3686 % Double Excitation Contribution (+/-): 0.0718 % / 0.5596 % ||T1||/||T2|| : 12.5450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.243325 | | 2 1 | 2 3 | 12 | | 0.965973 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.021672 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.021121 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.035909 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.025434 | | 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | 0.021744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9978 Printed all single excitations greater than 0.199368 Printed all double excitations greater than 0.015892 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.232649 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232784 6.334368 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.232784 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232784 6.334367 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 -122.996161406939933 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4730 % Double Excitation Contribution (+/-): 0.0490 % / 0.4781 % ||T1||/||T2|| : 13.7383 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.964145 | | 2 1 | 2 3 | 12 | | -0.250250 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.020287 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.040194 | | 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.022675 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.017703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.199472 Printed all double excitations greater than 0.014519 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.779391 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3070698835 8.3557965786 2 0.5989152912 16.2973140972 3 0.7360533199 20.0290296865 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -122.921875224350217 @@ 3 2 -122.630029816658478 @@ 3 3 -122.492891787937964 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8521 % Double Excitation Contribution : 5.1479 % ||T1||/||T2|| : 4.2925 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.972039 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.083446 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.148204 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.082364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.194784 Printed all double excitations greater than 0.045378 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5932 % Double Excitation Contribution : 8.4068 % ||T1||/||T2|| : 3.3008 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.952490 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.207929 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.121763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.191409 Printed all double excitations greater than 0.057989 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3541 % Double Excitation Contribution : 96.6459 % ||T1||/||T2|| : 0.1863 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 | 18 | | -0.153508 | | 3 1 | 1 2 | 6 | | 0.038858 | | 3 1 | 1 3 | 11 | | -0.055146 | | 3 1 | 3 3 | 13 | | -0.042676 | | 3 1 | 4 3 | 14 | | -0.056285 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.865155 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | 0.429528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.036629 Printed all double excitations greater than 0.196617 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= 0.736053 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307104 8.356733 2 0.598968 16.298755 3 0.736724 20.047291 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= 0.736724 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307104 8.356720 2 0.598967 16.298734 3 0.736714 20.047014 Converged root to diff. 0.000010 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -122.492230860152716 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8586 % Double Excitation Contribution : 5.1414 % ||T1||/||T2|| : 4.2953 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.972072 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.083289 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.148138 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.082354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.194791 Printed all double excitations greater than 0.045349 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6044 % Double Excitation Contribution : 8.3956 % ||T1||/||T2|| : 3.3032 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.952546 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.207789 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.121735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.191420 Printed all double excitations greater than 0.057950 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3698 % Double Excitation Contribution : 96.6302 % ||T1||/||T2|| : 0.1867 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 | 18 | | -0.153933 | | 3 1 | 1 2 | 6 | | 0.039038 | | 3 1 | 1 3 | 11 | | -0.055144 | | 3 1 | 3 3 | 13 | | -0.042744 | | 3 1 | 4 3 | 14 | | -0.056337 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.864698 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | 0.430124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.036714 Printed all double excitations greater than 0.196601 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= 0.598967 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307206 8.359495 2 0.599124 16.302990 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= 0.599124 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307206 8.359492 2 0.599124 16.302985 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 -122.629821396626511 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8788 % Double Excitation Contribution : 5.1212 % ||T1||/||T2|| : 4.3043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.972178 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.082838 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.147914 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.082328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.194812 Printed all double excitations greater than 0.045260 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6578 % Double Excitation Contribution : 8.3422 % ||T1||/||T2|| : 3.3147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.952818 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.206968 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.121473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.191476 Printed all double excitations greater than 0.057766 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.307206 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307399 8.364752 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.307399 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307399 8.364749 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 -122.921546243156413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9146 % Double Excitation Contribution : 5.0854 % ||T1||/||T2|| : 4.3202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.972364 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.082007 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.147545 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.082282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.194848 Printed all double excitations greater than 0.045101 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.759677 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2325308477 6.3274862361 2 0.5292650654 14.4020350444 3 0.7161602282 19.4877111253 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -122.996414260175968 @@ 3 2 -122.699680042393396 @@ 3 3 -122.512784879632449 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4671 % Double Excitation Contribution (+/-): 0.0495 % / 0.4834 % ||T1||/||T2|| : 13.6617 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.964110 | | 3 1 | 2 3 | 12 | | -0.250277 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.020582 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.040361 | | 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.022699 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.017884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.199466 Printed all double excitations greater than 0.014600 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3641 % Double Excitation Contribution (+/-): 0.0725 % / 0.5634 % ||T1||/||T2|| : 12.5006 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.243467 | | 3 1 | 2 3 | 12 | | 0.965916 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.021742 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.021246 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.036053 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.025470 | | 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | 0.021763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9978 Printed all single excitations greater than 0.199363 Printed all double excitations greater than 0.015948 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.6275 % Double Excitation Contribution (+/-): 0.2803 % / 89.0922 % ||T1||/||T2|| : 0.3448 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 | 18 | | 0.282624 | | 3 1 | 1 2 | 6 | | 0.132136 | | 3 1 | 2 3 | 12 | | 0.066150 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.866280 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | -0.339227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.065200 Printed all double excitations greater than 0.189074 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= 0.716160 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232554 6.328119 2 0.529289 14.402684 3 0.716847 19.506401 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= 0.716847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232554 6.328112 2 0.529289 14.402675 3 0.716837 19.506136 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 -122.512107791253598 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4676 % Double Excitation Contribution (+/-): 0.0495 % / 0.4830 % ||T1||/||T2|| : 13.6683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.964111 | | 3 1 | 2 3 | 12 | | -0.250280 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.020550 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.040353 | | 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.022689 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.017866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.199467 Printed all double excitations greater than 0.014593 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3644 % Double Excitation Contribution (+/-): 0.0725 % / 0.5631 % ||T1||/||T2|| : 12.5037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.243428 | | 3 1 | 2 3 | 12 | | 0.965927 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.021739 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.021240 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.036023 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.025469 | | 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | 0.021758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9978 Printed all single excitations greater than 0.199363 Printed all double excitations greater than 0.015944 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.7224 % Double Excitation Contribution (+/-): 0.2798 % / 88.9978 % ||T1||/||T2|| : 0.3466 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 | 18 | | 0.283673 | | 3 1 | 1 2 | 6 | | 0.133375 | | 3 1 | 2 3 | 12 | | 0.066028 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.865553 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | -0.339633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.065490 Printed all double excitations greater than 0.188974 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= 0.529289 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232649 6.330707 2 0.529427 14.406439 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= 0.529427 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232649 6.330706 2 0.529427 14.406437 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 -122.699518278482699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4697 % Double Excitation Contribution (+/-): 0.0492 % / 0.4810 % ||T1||/||T2|| : 13.6962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.964120 | | 3 1 | 2 3 | 12 | | -0.250285 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.020447 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.040291 | | 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.022686 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.017800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.199469 Printed all double excitations greater than 0.014564 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3686 % Double Excitation Contribution (+/-): 0.0718 % / 0.5596 % ||T1||/||T2|| : 12.5450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.243325 | | 3 1 | 2 3 | 12 | | 0.965973 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.021672 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.021121 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.035909 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.025434 | | 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | 0.021744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9978 Printed all single excitations greater than 0.199368 Printed all double excitations greater than 0.015892 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.232649 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232784 6.334368 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.232784 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232784 6.334367 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 -122.996161406939933 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4730 % Double Excitation Contribution (+/-): 0.0490 % / 0.4781 % ||T1||/||T2|| : 13.7383 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.964145 | | 3 1 | 2 3 | 12 | | -0.250250 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.020287 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.040194 | | 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.022675 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.017703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.199472 Printed all double excitations greater than 0.014519 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.854339 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6231404291 16.9565136341 2 0.8273088618 22.5122192986 3 0.8551120414 23.2687823003 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -122.605804678686880 @@ 4 2 -122.401636246032183 @@ 4 3 -122.373833066455816 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.2459 % Double Excitation Contribution : 91.7541 % ||T1||/||T2|| : 0.2998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.095397 | | 3 2 | 1 1 | 7 | | -0.095397 | | 4 1 | 1 3 | 5 | | -0.250363 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.841341 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.315684 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.315684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.057431 Printed all double excitations greater than 0.191577 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.4275 % Double Excitation Contribution : 59.5725 % ||T1||/||T2|| : 0.8238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.443296 | | 3 2 | 1 1 | 7 | | -0.443296 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.533236 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.533236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.127165 Printed all double excitations greater than 0.154366 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8953 % Double Excitation Contribution : 7.1047 % ||T1||/||T2|| : 3.6160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.653364 | | 3 2 | 1 1 | 7 | | 0.653364 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.141396 | | 4 1 1 1 | 1 10 1 3 | 1 32 | 1281 | -0.054086 | | 3 1 2 1 | 4 7 1 2 | 10 18 | 1066 | -0.054086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.192764 Printed all double excitations greater than 0.053309 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= 0.855112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.623132 16.956271 2 0.827306 22.512140 3 0.855112 23.268793 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 -122.373832677783298 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.2458 % Double Excitation Contribution : 91.7542 % ||T1||/||T2|| : 0.2998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.095395 | | 3 2 | 1 1 | 7 | | -0.095395 | | 4 1 | 1 3 | 5 | | -0.250363 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.841341 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.315684 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.315684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.057431 Printed all double excitations greater than 0.191577 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.4275 % Double Excitation Contribution : 59.5725 % ||T1||/||T2|| : 0.8238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.443296 | | 3 2 | 1 1 | 7 | | -0.443296 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.533236 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.533236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.127165 Printed all double excitations greater than 0.154366 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8954 % Double Excitation Contribution : 7.1046 % ||T1||/||T2|| : 3.6160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.653364 | | 3 2 | 1 1 | 7 | | 0.653364 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.141392 | | 4 1 1 1 | 1 10 1 3 | 1 32 | 1281 | -0.054086 | | 3 1 2 1 | 4 7 1 2 | 10 18 | 1066 | -0.054086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.192765 Printed all double excitations greater than 0.053309 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= 0.827306 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.623450 16.964945 2 0.827421 22.515278 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= 0.827421 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.623449 16.964909 2 0.827421 22.515267 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 -122.401524253859989 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.2626 % Double Excitation Contribution : 91.7374 % ||T1||/||T2|| : 0.3001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.095469 | | 3 2 | 1 1 | 7 | | -0.095469 | | 4 1 | 1 3 | 5 | | -0.250640 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.841147 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.315816 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.315816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.057489 Printed all double excitations greater than 0.191559 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.6518 % Double Excitation Contribution : 59.3482 % ||T1||/||T2|| : 0.8276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.444504 | | 3 2 | 1 1 | 7 | | -0.444504 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.532160 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.532160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.127517 Printed all double excitations greater than 0.154076 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.623449 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.625597 17.023373 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.625597 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.625577 17.022804 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 -122.603368539654682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.4140 % Double Excitation Contribution : 91.5860 % ||T1||/||T2|| : 0.3031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.096147 | | 3 2 | 1 1 | 7 | | -0.096147 | | 4 1 | 1 3 | 5 | | -0.253095 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.839470 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.316869 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.316869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.058014 Printed all double excitations greater than 0.191401 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.845094 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6119635740 16.6523759340 2 0.8105714109 22.0567700911 3 0.8381255330 22.8065558959 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -122.616981533849810 @@ 4 2 -122.418373696944869 @@ 4 3 -122.390819574779016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.5956 % Double Excitation Contribution (+/-): 0.3571 % / 92.0473 % ||T1||/||T2|| : 0.2867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.188677 | | 3 2 | 1 1 | 7 | | -0.188677 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.856314 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.296771 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.296771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.055120 Printed all double excitations greater than 0.192254 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5873 % Double Excitation Contribution (+/-): 0.3154 % / 2.0973 % ||T1||/||T2|| : 6.3598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.520580 | | 3 2 | 1 1 | 7 | | 0.520580 | | 4 1 | 1 3 | 5 | | -0.617285 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.081187 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.081187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.197573 Printed all double excitations greater than 0.031066 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9286 % Double Excitation Contribution (+/-): 0.1295 % / 16.9419 % ||T1||/||T2|| : 2.2040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.284500 | | 3 2 | 1 1 | 7 | | 0.284500 | | 4 1 | 1 3 | 5 | | 0.816156 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.283007 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.283007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.182130 Printed all double excitations greater than 0.082635 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= 0.838126 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.612048 16.654674 2 0.810564 22.056580 3 0.838131 22.806716 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -122.390813697191433 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.5977 % Double Excitation Contribution (+/-): 0.3570 % / 92.0453 % ||T1||/||T2|| : 0.2867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.188704 | | 3 2 | 1 1 | 7 | | -0.188704 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.856279 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.296805 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.296805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.055128 Printed all double excitations greater than 0.192252 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 : 97.5853 % Double Excitation Contribution (+/-): 0.3155 % / 2.0992 % ||T1||/||T2|| : 6.3571 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.520649 | | 3 2 | 1 1 | 7 | | 0.520649 | | 4 1 | 1 3 | 5 | | -0.617147 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.081243 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.081243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.197571 Printed all double excitations greater than 0.031079 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9304 % Double Excitation Contribution (+/-): 0.1294 % / 16.9401 % ||T1||/||T2|| : 2.2042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.284431 | | 3 2 | 1 1 | 7 | | 0.284431 | | 4 1 | 1 3 | 5 | | 0.816216 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.282992 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.282992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.182132 Printed all double excitations greater than 0.082631 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= 0.810564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.612381 16.663745 2 0.810585 22.057144 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 -122.418359973212205 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.6118 % Double Excitation Contribution (+/-): 0.3563 % / 92.0319 % ||T1||/||T2|| : 0.2870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.188878 | | 3 2 | 1 1 | 7 | | -0.188878 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.856080 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.296982 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.296982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.055179 Printed all double excitations greater than 0.192238 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5886 % Double Excitation Contribution (+/-): 0.3147 % / 2.0967 % ||T1||/||T2|| : 6.3616 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.520698 | | 3 2 | 1 1 | 7 | | 0.520698 | | 4 1 | 1 3 | 5 | | -0.617099 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.081212 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.081212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.197574 Printed all double excitations greater than 0.031057 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.612381 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.614626 16.724826 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.614626 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.614604 16.724225 Converged root to diff. 0.000022 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -122.614341135944883 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.7300 % Double Excitation Contribution (+/-): 0.3525 % / 91.9175 % ||T1||/||T2|| : 0.2894 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.190329 | | 3 2 | 1 1 | 7 | | -0.190329 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.854693 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.298038 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.298038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.055606 Printed all double excitations greater than 0.192115 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -122.9854869740 Total MP2 energy: -123.2114836514 Total CC2 energy: -123.2127596969 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3469651 | 9.44140 | 76150.032 | 97.87 | | ^1A1 | 2 | 0.5489885 | 14.93874 | 120489.041 | 98.61 | | ^1A1 | 3 | 0.8212861 | 22.34833 | 180251.466 | 96.15 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3196133 | 8.69712 | 70147.012 | 99.57 | | ^3A1 | 2 | 0.4391613 | 11.95019 | 96384.763 | 99.84 | | ^3A1 | 3 | 0.7896437 | 21.48730 | 173306.750 | 98.81 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3116523 | 8.48049 | 68399.765 | 97.66 | | ^1B1 | 2 | 0.6092731 | 16.57916 | 133719.980 | 97.96 | | ^1B1 | 3 | 0.7852337 | 21.36730 | 172338.873 | 95.86 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2293958 | 6.24218 | 50346.559 | 99.74 | | ^3B1 | 2 | 0.5280592 | 14.36922 | 115895.599 | 99.77 | | ^3B1 | 3 | 0.7729887 | 21.03409 | 169651.401 | 98.52 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3116523 | 8.48049 | 68399.765 | 97.66 | | ^1B2 | 2 | 0.6092731 | 16.57916 | 133719.980 | 97.96 | | ^1B2 | 3 | 0.7852337 | 21.36730 | 172338.873 | 95.86 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2293958 | 6.24218 | 50346.559 | 99.74 | | ^3B2 | 2 | 0.5280592 | 14.36922 | 115895.599 | 99.77 | | ^3B2 | 3 | 0.7729887 | 21.03409 | 169651.401 | 98.52 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8455921 | 23.00973 | 185586.009 | 94.57 | | ^1A2 | 2 | 0.8470266 | 23.04877 | 185900.842 | 96.64 | | ^1A2 | 3 | 0.8768493 | 23.86028 | 192446.175 | 92.17 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8099690 | 22.04038 | 177767.651 | 99.38 | | ^3A2 | 2 | 0.8448894 | 22.99061 | 185431.795 | 98.56 | | ^3A2 | 3 | 0.8536001 | 23.22764 | 187343.561 | 99.35 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -122.8657946169 2 ^1A1 -122.6637712245 3 ^1A1 -122.3914735813 1 ^3A1 -122.8931463920 2 ^3A1 -122.7735983995 3 ^3A1 -122.4231160330 1 ^1B1 -122.9011074316 2 ^1B1 -122.6034866328 3 ^1B1 -122.4275260089 1 ^3B1 -122.9833638912 2 ^3B1 -122.6847004877 3 ^3B1 -122.4397710311 1 ^1B2 -122.9011074316 2 ^1B2 -122.6034866328 3 ^1B2 -122.4275260089 1 ^3B2 -122.9833638912 2 ^3B2 -122.6847004877 3 ^3B2 -122.4397710311 1 ^1A2 -122.3671676123 2 ^1A2 -122.3657331271 3 ^1A2 -122.3359103965 1 ^3A2 -122.4027906760 2 ^3A2 -122.3678702625 3 ^3A2 -122.3591596174 Total SCF energy: -122.9854869740 Total RSTAR energy: -123.2127596969 Total CCSD energy: -123.2250924509 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3456154 | 9.40467 | 75853.801 | 96.15 | | ^1A1 | 2 | 0.5437578 | 14.79640 | 119341.040 | 96.49 | | ^1A1 | 3 | 0.6567946 | 17.87229 | 144149.753 | 16.78 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3206628 | 8.72568 | 70377.359 | 99.24 | | ^3A1 | 2 | 0.4433902 | 12.06526 | 97312.906 | 99.61 | | ^3A1 | 3 | 0.7920730 | 21.55340 | 173839.938 | 98.48 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3081811 | 8.38604 | 67637.942 | 95.29 | | ^1B1 | 2 | 0.6011663 | 16.35857 | 131940.754 | 92.65 | | ^1B1 | 3 | 0.7793908 | 21.20830 | 171056.501 | 8.09 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2328185 | 6.33531 | 51097.756 | 99.51 | | ^3B1 | 2 | 0.5303631 | 14.43191 | 116401.244 | 99.44 | | ^3B1 | 3 | 0.7596770 | 20.67186 | 166729.827 | 30.38 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3081811 | 8.38604 | 67637.942 | 95.29 | | ^1B2 | 2 | 0.6011663 | 16.35857 | 131940.754 | 92.65 | | ^1B2 | 3 | 0.7793908 | 21.20830 | 171056.501 | 8.09 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2328185 | 6.33531 | 51097.756 | 99.51 | | ^3B2 | 2 | 0.5303631 | 14.43191 | 116401.244 | 99.44 | | ^3B2 | 3 | 0.7596770 | 20.67186 | 166729.827 | 30.38 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6567951 | 17.87230 | 144149.851 | 11.14 | | ^1A2 | 2 | 0.8364851 | 22.76192 | 183587.259 | 69.78 | | ^1A2 | 3 | 0.8543391 | 23.24775 | 187505.762 | 94.27 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6485069 | 17.64677 | 142330.805 | 10.68 | | ^3A2 | 2 | 0.8106639 | 22.05929 | 177920.155 | 98.57 | | ^3A2 | 3 | 0.8450936 | 22.99617 | 185476.594 | 93.34 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -122.8794771001 2 ^1A1 -122.6813346599 3 ^1A1 -122.5682978416 1 ^3A1 -122.9044296058 2 ^3A1 -122.7817022241 3 ^3A1 -122.4330194075 1 ^1B1 -122.9169113106 2 ^1B1 -122.6239261369 3 ^1B1 -122.4457016768 1 ^3B1 -122.9922739412 2 ^3B1 -122.6947293532 3 ^3B1 -122.4654154549 1 ^1B2 -122.9169113106 2 ^1B2 -122.6239261369 3 ^1B2 -122.4457016768 1 ^3B2 -122.9922739412 2 ^3B2 -122.6947293532 3 ^3B2 -122.4654154549 1 ^1A2 -122.5682973967 2 ^1A2 -122.3886073420 3 ^1A2 -122.3707533280 1 ^3A2 -122.5765855821 2 ^3A2 -122.4144285709 3 ^3A2 -122.3799988980 Total SCF energy: -122.9854869740 Total RSTAR energy: -123.2250924509 Total CC3 energy: -123.2289451078 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3446061 | 9.37721 | 75632.287 | 95.71 | | ^1A1 | 2 | 0.5423498 | 14.75809 | 119032.022 | 96.08 | | ^1A1 | 3 | 0.6255776 | 17.02283 | 137298.402 | 13.01 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3197970 | 8.70212 | 70187.327 | 99.16 | | ^3A1 | 2 | 0.4439234 | 12.07977 | 97429.927 | 99.57 | | ^3A1 | 3 | 0.7948111 | 21.62791 | 174440.862 | 97.77 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3073989 | 8.36475 | 67466.252 | 94.91 | | ^1B1 | 2 | 0.5991237 | 16.30299 | 131492.454 | 91.66 | | ^1B1 | 3 | 0.7367142 | 20.04701 | 161690.086 | 3.37 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2327837 | 6.33437 | 51090.116 | 99.47 | | ^3B1 | 2 | 0.5294268 | 14.40644 | 116195.757 | 99.37 | | ^3B1 | 3 | 0.7168373 | 19.50614 | 157327.604 | 10.72 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3073989 | 8.36475 | 67466.252 | 94.91 | | ^1B2 | 2 | 0.5991237 | 16.30299 | 131492.454 | 91.66 | | ^1B2 | 3 | 0.7367142 | 20.04701 | 161690.086 | 3.37 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2327837 | 6.33437 | 51090.116 | 99.47 | | ^3B2 | 2 | 0.5294268 | 14.40644 | 116195.757 | 99.37 | | ^3B2 | 3 | 0.7168373 | 19.50614 | 157327.604 | 10.72 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6255766 | 17.02280 | 137298.185 | 8.41 | | ^1A2 | 2 | 0.8274209 | 22.51527 | 181597.885 | 40.65 | | ^1A2 | 3 | 0.8551124 | 23.26879 | 187675.484 | 92.90 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6146040 | 16.72422 | 134889.979 | 7.73 | | ^3A2 | 2 | 0.8105851 | 22.05714 | 177902.872 | 97.59 | | ^3A2 | 3 | 0.8381314 | 22.80672 | 183948.581 | 82.93 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -122.8843390503 2 ^1A1 -122.6865953042 3 ^1A1 -122.6033675526 1 ^3A1 -122.9091481133 2 ^3A1 -122.7850216923 3 ^3A1 -122.4341340518 1 ^1B1 -122.9215462432 2 ^1B1 -122.6298213966 3 ^1B1 -122.4922308602 1 ^3B1 -122.9961614069 2 ^3B1 -122.6995182785 3 ^3B1 -122.5121077913 1 ^1B2 -122.9215462432 2 ^1B2 -122.6298213966 3 ^1B2 -122.4922308602 1 ^3B2 -122.9961614069 2 ^3B2 -122.6995182785 3 ^3B2 -122.5121077913 1 ^1A2 -122.6033685397 2 ^1A2 -122.4015242539 3 ^1A2 -122.3738326778 1 ^3A2 -122.6143411359 2 ^3A2 -122.4183599732 3 ^3A2 -122.3908136972 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 774.383 113.452 Date and time (Linux) : Wed Oct 9 15:38:31 2019 Host name : nazare022.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 12 minutes 55 seconds Total wall time used in DALTON: 1 minute 54 seconds Date and time (Linux) : Wed Oct 9 15:38:31 2019 Host name : nazare022.cluster