************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 15:38:34 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 2.700 ******************************************************************* *********** 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 0.99058294 Isotope 1 5 : 0.00000000 0.00000000 -1.70941706 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- B 11.009305 F 18.998403 Total mass: 30.007708 amu Natural abundance: 80.100 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- B 1 5.0000 27 15 [9s4p1d|3s2p1d] F 1 9.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 54 30 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.7094170638 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9905829362 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 B z 3 2 F z 6 Symmetry B1 ( 2) 3 B x 1 4 F x 4 Symmetry B2 ( 3) 5 B y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- B F ------ ------ B : 0.000000 F : 1.428778 0.000000 Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.428778 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 14.228987 0.000000 1.000000 0.000000 IC 14.228987 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 35517.57 MHz ( 1.184739 cm-1) @ Nuclear repulsion energy : 16.666666666667 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 0.36816111 0.93577213 3.12139985 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: 0.08 seconds Total wall time used in HERMIT: 0.04 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.383992 -7.699447 -1.693588 -0.800667 -0.409118 -0.198288 Huckel EWMO eigenvalues for symmetry : 2 -0.757554 -0.282346 Huckel EWMO eigenvalues for symmetry : 3 -0.757554 -0.282346 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:38:34 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 -123.977626876 1.28D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.995978 @ MULPOP B 0.43; F -0.43; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.079318357 3.85D-01 -1.02D-01 5 1 1 0 Virial theorem: -V/T = 2.006579 @ MULPOP B 0.25; F -0.25; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -124.089216546 1.70D-01 -9.90D-03 5 1 1 0 Virial theorem: -V/T = 2.000924 @ MULPOP B 0.30; F -0.30; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -124.091294164 4.75D-02 -2.08D-03 5 1 1 0 Virial theorem: -V/T = 2.003041 @ MULPOP B 0.28; F -0.28; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -124.091619988 1.49D-02 -3.26D-04 5 1 1 0 Virial theorem: -V/T = 2.002713 @ MULPOP B 0.28; F -0.28; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -124.091662494 2.45D-03 -4.25D-05 5 1 1 0 Virial theorem: -V/T = 2.002710 @ MULPOP B 0.28; F -0.28; ----------------------------------------------------------------------------- @ 7 -124.091663388 2.46D-04 -8.94D-07 5 1 1 0 Virial theorem: -V/T = 2.002723 @ MULPOP B 0.28; F -0.28; ----------------------------------------------------------------------------- @ 8 -124.091663400 3.61D-05 -1.12D-08 5 1 1 0 Virial theorem: -V/T = 2.002721 @ MULPOP B 0.28; F -0.28; ----------------------------------------------------------------------------- @ 9 -124.091663400 4.53D-06 -1.20D-10 5 1 1 0 Virial theorem: -V/T = 2.002722 @ MULPOP B 0.28; F -0.28; ----------------------------------------------------------------------------- @ 10 -124.091663400 5.23D-07 -1.31D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -124.091663399692 5.23D-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 -26.34037339 -7.75342788 -1.61982714 -0.78042771 -0.42406927 0.22835042 0.43439629 0.59559747 0.87441734 1.10177379 1.63295307 1.68021199 2.29289284 3.95725849 4.31703843 8.09780235 2 B1 -0.68092363 0.07795057 0.46223178 0.97328286 1.55874424 4.08035319 3 B2 -0.68092363 0.07795057 0.46223178 0.97328286 1.55874424 4.08035319 4 A2 0.87441734 3.95725849 E(LUMO) : 0.07795057 au (symmetry 2) - E(HOMO) : -0.42406927 au (symmetry 1) ------------------------------------------ gap : 0.50201984 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.028 0.007 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.091663399692 @ Nuclear repulsion: 16.666666666667 @ Electronic energy: -140.758330066358 @ Final gradient norm: 0.000000522548 Date and time (Linux) : Wed Oct 9 15:38:34 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 0.0001 1.0004 -0.0127 -0.0042 -0.0003 0.0697 0.5956 2 B :s 0.0006 0.0039 0.1419 -0.5184 -0.8098 0.0454 2.6066 3 B :s 0.0001 0.0009 -0.0589 0.2318 -0.1183 -0.6910 -3.4950 4 B :pz 0.0008 0.0068 0.1250 -0.2829 0.4897 -0.2795 -0.5769 5 B :pz 0.0001 -0.0036 -0.0537 0.1624 -0.1030 -0.9876 0.6160 6 B :dxx -0.0000 -0.0013 -0.0083 0.0083 -0.0071 0.0050 0.1773 7 B :dyy -0.0000 -0.0013 -0.0083 0.0083 -0.0071 0.0050 0.1773 8 B :dzz 0.0002 0.0005 0.0161 -0.0299 0.0288 0.0071 0.1956 9 F :s 1.0005 0.0003 -0.0045 0.0026 0.0000 -0.0326 0.0023 10 F :s 0.0036 0.0017 0.9425 0.2196 0.0735 0.2019 0.0494 11 F :s -0.0022 -0.0046 -0.0212 0.0838 0.0199 0.6911 0.0534 12 F :pz -0.0011 -0.0013 -0.0791 0.8245 -0.2868 -0.1912 0.0771 13 F :pz 0.0013 0.0030 0.0147 -0.0326 -0.0073 -0.1284 0.0300 14 F :dxx -0.0005 0.0002 -0.0015 0.0022 -0.0014 -0.0157 -0.0012 15 F :dyy -0.0005 0.0002 -0.0015 0.0022 -0.0014 -0.0157 -0.0012 16 F :dzz -0.0006 0.0002 0.0054 -0.0134 0.0027 -0.0118 -0.0016 Orbital 8 9 10 11 12 13 14 1 B :s -0.2599 0.0000 -0.2528 0.1698 -0.1608 0.1781 0.0000 2 B :s -1.3454 0.0000 -1.3698 -0.6202 -2.0854 0.5774 0.0000 3 B :s 1.4060 -0.0000 0.4365 -0.9831 0.0267 0.1219 -0.0000 4 B :pz -1.5422 0.0000 -1.3187 0.6277 0.3724 1.2483 0.0000 5 B :pz 1.5250 -0.0000 0.4637 -0.5304 0.0608 -0.0077 -0.0000 6 B :dxx -0.1266 -0.4995 0.3810 0.5775 0.4618 -0.0366 -0.0330 7 B :dyy -0.1266 0.4995 0.3810 0.5775 0.4618 -0.0366 0.0330 8 B :dzz 0.1711 0.0000 -0.6763 0.3898 1.0115 0.4648 0.0000 9 F :s 0.0449 -0.0000 0.0257 -0.0878 0.0325 0.7345 0.0000 10 F :s 0.2420 -0.0000 0.4177 -0.4037 0.0557 2.8994 0.0000 11 F :s -0.4729 0.0000 0.7229 0.4560 -0.7685 -4.9223 -0.0000 12 F :pz -0.5369 0.0000 0.1343 -1.0236 0.8200 -0.2282 0.0000 13 F :pz 0.0578 -0.0000 -1.1892 1.5955 -0.5401 1.1556 -0.0000 14 F :dxx 0.0202 -0.0092 0.0152 -0.0271 0.0180 0.1109 0.5005 15 F :dyy 0.0202 0.0092 0.0152 -0.0271 0.0180 0.1109 -0.5005 16 F :dzz -0.0095 0.0000 -0.0069 -0.0152 -0.0216 0.2288 -0.0000 Orbital 15 1 B :s -0.2030 2 B :s -0.9124 3 B :s 0.5333 4 B :pz -0.9727 5 B :pz 0.3899 6 B :dxx 0.0588 7 B :dyy 0.0588 8 B :dzz -0.2749 9 F :s -0.2243 10 F :s -0.9013 11 F :s 1.5641 12 F :pz 0.1285 13 F :pz -0.7162 14 F :dxx -0.2973 15 F :dyy -0.2973 16 F :dzz 0.5966 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :px -0.1647 -0.6737 1.6783 -0.0300 -0.1420 0.1573 2 B :px 0.0230 -0.4003 -1.7858 0.1339 -0.2156 -0.0366 3 B :dxz -0.0435 -0.0006 0.0226 1.0591 -0.4181 0.2594 4 F :px -0.9291 0.2770 -0.0522 -0.3832 -1.3134 0.0936 5 F :px -0.0212 0.1016 0.0559 -0.0345 1.8875 -0.2370 6 F :dxz 0.0139 0.0059 -0.0142 -0.0287 0.0415 1.0175 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :py -0.1647 -0.6737 1.6783 -0.0300 -0.1420 0.1573 2 B :py 0.0230 -0.4003 -1.7858 0.1339 -0.2156 -0.0366 3 B :dyz -0.0435 -0.0006 0.0226 1.0591 -0.4181 0.2594 4 F :py -0.9291 0.2770 -0.0522 -0.3832 -1.3134 0.0936 5 F :py -0.0212 0.1016 0.0559 -0.0345 1.8875 -0.2370 6 F :dyz 0.0139 0.0059 -0.0142 -0.0287 0.0415 1.0175 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 B :dxy -0.9990 -0.0659 2 F :dxy -0.0183 1.0010 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 15:38:34 2019 Host name : nazare022.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3404 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.7534 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster MP2 energy : -124.3493960592957990 Iter. 1: Coupled cluster CC2 energy : -124.3489117233667258 Iter. 2: Coupled cluster CC2 energy : -124.3540096460249913 Iter. 3: Coupled cluster CC2 energy : -124.3565199918497086 Iter. 4: Coupled cluster CC2 energy : -124.3566566149027608 Iter. 5: Coupled cluster CC2 energy : -124.3566437515578400 Iter. 6: Coupled cluster CC2 energy : -124.3566492386603812 Iter. 7: Coupled cluster CC2 energy : -124.3566520380631886 Iter. 8: Coupled cluster CC2 energy : -124.3566509196044478 Iter. 9: Coupled cluster CC2 energy : -124.3566508558546104 Iter. 10: Coupled cluster CC2 energy : -124.3566509577868402 Iter. 11: Coupled cluster CC2 energy : -124.3566509515187590 CC2 energy converged to within 0.10D-07 is -124.356650951519 Final 2-norm of the CC vector function: 6.12295843D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0916633997 Total MP2 energy: -124.3493960593 Total CC2 energy: -124.3566509515 +--------------------------------------------+ ! 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. 34 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3533487799 9.6151094103 2 0.3654957215 9.9456445061 3 0.4195995710 11.4178851419 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.003302171606080 @@ 1 2 -123.991155229972492 @@ 1 3 -123.937051380477641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9990 % Double Excitation Contribution : 6.0010 % ||T1||/||T2|| : 3.9578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.673293 | | 3 3 | 1 1 | 39 | | -0.673293 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 2 | 34 14 | 575 | -0.055046 | | 3 1 3 1 | 1 3 1 2 | 39 14 | 755 | 0.055046 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.096377 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.096377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.193906 Printed all double excitations greater than 0.048994 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3307 % Double Excitation Contribution : 6.6693 % ||T1||/||T2|| : 3.7409 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 | | 0.539337 | | 2 2 | 1 1 | 34 | | 0.547674 | | 3 3 | 1 1 | 39 | | 0.547674 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.080482 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.134289 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.080482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.193216 Printed all double excitations greater than 0.051650 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7031 % Double Excitation Contribution : 5.2969 % ||T1||/||T2|| : 4.2283 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 | | 0.749415 | | 2 2 | 1 1 | 34 | | -0.421396 | | 3 3 | 1 1 | 39 | | -0.421396 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.062745 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.065431 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.109173 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.065431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.194631 Printed all double excitations greater than 0.046030 -------------------------- 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. 34 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3257419390 8.8638890547 2 0.3359718789 9.1422598796 3 0.3452893104 9.3958000891 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.030909012546346 @@ 1 2 -124.020679072652570 @@ 1 3 -124.011361641111563 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0687 % Double Excitation Contribution (+/-): 0.4262 % / 0.5051 % ||T1||/||T2|| : 10.3136 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 | | 0.819765 | | 1 1 | 3 3 | 25 | | 0.237978 | | 2 2 | 1 1 | 34 | | 0.350619 | | 3 3 | 1 1 | 39 | | 0.350619 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.019412 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.020805 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.020805 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.036312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.199066 Printed all double excitations greater than 0.019301 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1531 % Double Excitation Contribution (+/-): 0.9414 % / 0.9055 % ||T1||/||T2|| : 7.2901 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 | | -0.413755 | | 2 2 | 1 1 | 34 | | 0.615831 | | 3 3 | 1 1 | 39 | | 0.615831 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.064526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.198144 Printed all double excitations greater than 0.027180 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6854 % Double Excitation Contribution (+/-): 0.6350 % / 1.6796 % ||T1||/||T2|| : 6.4965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.685448 | | 3 3 | 1 1 | 39 | | -0.685448 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.080777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.197672 Printed all double excitations greater than 0.030427 ******************************************************************************* -------------------------- 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. 6 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2325471674 6.3279303191 2 0.4750919270 12.9279089597 3 0.5215435320 14.1919214323 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.124103784117722 @@ 2 2 -123.881559024552161 @@ 2 3 -123.835107419488509 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1619 % Double Excitation Contribution : 2.8381 % ||T1||/||T2|| : 5.8510 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 | | 0.955749 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 9 1 1 | 5 9 | 229 | 0.035268 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.040951 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.052326 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.042816 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.046307 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.047990 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.043949 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.046307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.197141 Printed all double excitations greater than 0.033694 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2314 % Double Excitation Contribution : 6.7686 % ||T1||/||T2|| : 3.7113 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 | | 0.920255 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 9 1 1 | 5 9 | 229 | -0.074100 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.091960 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.100036 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.071937 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.053281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9375 Printed all single excitations greater than 0.193113 Printed all double excitations greater than 0.052033 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0820 % Double Excitation Contribution : 5.9180 % ||T1||/||T2|| : 3.9872 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 | | 0.936646 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 2 3 3 | 15 24 | 659 | -0.061497 | | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.119948 | | 2 1 1 1 | 5 3 2 3 | 10 25 | 682 | 0.056042 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.097997 | | 2 1 1 1 | 5 3 3 3 | 15 25 | 687 | 0.049728 | | 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.055855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.193992 Printed all double excitations greater than 0.048654 ******************************************************************************* -------------------------- 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. 6 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1172573599 3.1907350718 2 0.4384639166 11.9312100967 3 0.4976597200 13.5420098477 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.239393591613748 @@ 2 2 -123.918187034921871 @@ 2 3 -123.858991231483145 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6949 % Double Excitation Contribution (+/-): 0.0697 % / 0.2354 % ||T1||/||T2|| : 18.0760 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 | | 0.963026 | | 2 1 | 2 3 | 12 | | -0.254729 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.011979 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.015812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199695 Printed all double excitations greater than 0.011047 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7981 % Double Excitation Contribution (+/-): 0.6654 % / 1.5366 % ||T1||/||T2|| : 6.6644 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 | | 0.950562 | | 2 1 | 2 2 | 7 | | -0.213656 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | 0.034637 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.045494 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.049411 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.049170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.197786 Printed all double excitations greater than 0.029678 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1471 % Double Excitation Contribution (+/-): 0.5192 % / 1.3337 % ||T1||/||T2|| : 7.2781 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 | | -0.962248 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 2 3 3 | 15 24 | (-) 659 | -0.030986 | | 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | -0.054499 | | 2 1 1 1 | 5 3 2 3 | 10 25 | (-) 682 | 0.028507 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | 0.041934 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | -0.048842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.198138 Printed all double excitations greater than 0.027224 ******************************************************************************* -------------------------- 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. 6 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2325471674 6.3279303191 2 0.4750919270 12.9279089597 3 0.5215435320 14.1919214323 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.124103784117722 @@ 3 2 -123.881559024552161 @@ 3 3 -123.835107419488523 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1619 % Double Excitation Contribution : 2.8381 % ||T1||/||T2|| : 5.8510 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 | | 0.955749 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 9 1 1 | 5 9 | 229 | 0.035268 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.047990 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.052326 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.042816 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.046307 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.040951 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.043949 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.046307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.197141 Printed all double excitations greater than 0.033694 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2314 % Double Excitation Contribution : 6.7686 % ||T1||/||T2|| : 3.7113 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 | | 0.920255 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 9 1 1 | 5 9 | 229 | -0.074100 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.100036 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.053281 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.091960 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.071937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9375 Printed all single excitations greater than 0.193113 Printed all double excitations greater than 0.052033 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0820 % Double Excitation Contribution : 5.9180 % ||T1||/||T2|| : 3.9872 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 | | 0.936646 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.097997 | | 3 1 1 1 | 2 6 3 3 | 12 28 | 768 | 0.049728 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.119948 | | 4 1 2 1 | 2 5 1 3 | 17 27 | 745 | -0.061497 | | 4 1 2 1 | 2 6 1 3 | 17 28 | 773 | 0.056042 | | 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.055855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.193992 Printed all double excitations greater than 0.048654 ******************************************************************************* -------------------------- 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. 6 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1172573599 3.1907350718 2 0.4384639166 11.9312100967 3 0.4976597200 13.5420098477 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.239393591613734 @@ 3 2 -123.918187034921871 @@ 3 3 -123.858991231483159 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6949 % Double Excitation Contribution (+/-): 0.0697 % / 0.2354 % ||T1||/||T2|| : 18.0760 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 | | 0.963026 | | 3 1 | 2 3 | 12 | | -0.254729 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.015812 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.011979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199695 Printed all double excitations greater than 0.011047 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7981 % Double Excitation Contribution (+/-): 0.6654 % / 1.5366 % ||T1||/||T2|| : 6.6644 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 | | 0.950562 | | 3 1 | 2 2 | 7 | | -0.213656 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | 0.034637 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.049170 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.049411 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.045494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.197786 Printed all double excitations greater than 0.029678 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1471 % Double Excitation Contribution (+/-): 0.5192 % / 1.3337 % ||T1||/||T2|| : 7.2781 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 | | -0.962248 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | -0.048842 | | 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | -0.054499 | | 4 1 2 1 | 2 5 1 3 | 17 27 | (-) 745 | -0.030986 | | 4 1 2 1 | 2 6 1 3 | 17 28 | (-) 773 | 0.028507 | | 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | -0.041934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.198138 Printed all double excitations greater than 0.027224 ******************************************************************************* -------------------------- 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. 7 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no.307 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3533488795 9.6151121194 2 0.3541791380 9.6377046045 3 0.7342903241 19.9810561314 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.003302072050758 @@ 4 2 -124.002471813472127 @@ 4 3 -123.622360627393533 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1903 % Double Excitation Contribution : 7.8097 % ||T1||/||T2|| : 3.4358 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 | | 0.666784 | | 3 2 | 1 1 | 7 | | 0.666784 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.099353 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.091534 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.091534 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.099353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.192032 Printed all double excitations greater than 0.055892 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8839 % Double Excitation Contribution : 7.1161 % ||T1||/||T2|| : 3.6128 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 | | 0.669131 | | 3 2 | 1 1 | 7 | | -0.669131 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.087717 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.087717 | | 3 1 2 1 | 1 9 1 3 | 7 31 | 1271 | -0.054652 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.087717 | | 2 1 3 1 | 5 6 1 2 | 16 17 | 1056 | 0.054652 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.087717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.192753 Printed all double excitations greater than 0.053352 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4567 % Double Excitation Contribution : 8.5433 % ||T1||/||T2|| : 3.2719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 13 | | 0.663816 | | 3 2 | 2 1 | 8 | | 0.663816 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | -0.091576 | | 3 1 2 1 | 5 9 1 2 | 11 20 | 1099 | -0.061416 | | 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | -0.098960 | | 4 2 1 2 | 2 1 1 1 | 2 34 | 1314 | -0.061416 | | 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | -0.091576 | | 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | -0.098960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.191266 Printed all double excitations greater than 0.058458 ******************************************************************************* -------------------------- 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. 7 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3452871392 9.3957410075 2 0.3529292113 9.6036923666 3 0.7356555694 20.0182063442 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.011363812320383 @@ 4 2 -124.003721740253809 @@ 4 3 -123.620995382153168 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6854 % Double Excitation Contribution (+/-): 0.6350 % / 1.6796 % ||T1||/||T2|| : 6.4965 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 | | 0.685442 | | 3 2 | 1 1 | 7 | | 0.685442 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.042397 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.038378 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.038378 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.042397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.197672 Printed all double excitations greater than 0.030427 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4424 % Double Excitation Contribution (+/-): 0.6575 % / 1.9001 % ||T1||/||T2|| : 6.1725 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 | | -0.685460 | | 3 2 | 1 1 | 7 | | 0.685460 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.048898 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.040840 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.040840 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.048898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.197426 Printed all double excitations greater than 0.031985 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9393 % Double Excitation Contribution (+/-): 0.9082 % / 2.1525 % ||T1||/||T2|| : 5.6278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 13 | | 0.683570 | | 3 2 | 2 1 | 8 | | 0.683570 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | 0.045982 | | 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | 0.037498 | | 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | 0.049787 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | -0.037498 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | 0.045982 | | 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | 0.049787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.196915 Printed all double excitations greater than 0.034990 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -124.3566509515187590 Iter. 1: Coupled cluster CCSD energy : -124.3548464214055400 Iter. 2: Coupled cluster CCSD energy : -124.3631867265561510 Iter. 3: Coupled cluster CCSD energy : -124.3659770578558010 Iter. 4: Coupled cluster CCSD energy : -124.3656370546151493 Iter. 5: Coupled cluster CCSD energy : -124.3656344701639540 Iter. 6: Coupled cluster CCSD energy : -124.3655731769563886 Iter. 7: Coupled cluster CCSD energy : -124.3655641314453533 Iter. 8: Coupled cluster CCSD energy : -124.3655623859322361 Iter. 9: Coupled cluster CCSD energy : -124.3655629221718470 Iter. 10: Coupled cluster CCSD energy : -124.3655625556886548 Iter. 11: Coupled cluster CCSD energy : -124.3655626449540819 Iter. 12: Coupled cluster CCSD energy : -124.3655626151328875 Iter. 13: Coupled cluster CCSD energy : -124.3655626050306893 Iter. 14: Coupled cluster CCSD energy : -124.3655625988329518 CCSD energy converged to within 0.10D-07 is -124.365562598833 Final 2-norm of the CC vector function: 6.49511570D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0916633997 Total RSTAR energy: -124.3566509515 Total CCSD energy: -124.3655625988 +--------------------------------------------+ ! 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 0.3610329891 9.8242073780 2 0.3853120970 10.4848755116 3 0.4357434957 11.8571836786 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.004529609765513 @@ 1 2 -123.980250501856261 @@ 1 3 -123.929819103130527 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7010 % Double Excitation Contribution : 10.2990 % ||T1||/||T2|| : 2.9512 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.656312 | | 3 3 | 1 1 | 39 | | -0.656312 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.072847 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.072847 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.128782 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.066720 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.128782 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.066720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.189421 Printed all double excitations greater than 0.064184 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5133 % Double Excitation Contribution : 5.4867 % ||T1||/||T2|| : 4.1504 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 | | 0.773801 | | 2 2 | 1 1 | 34 | | 0.394728 | | 3 3 | 1 1 | 39 | | 0.394728 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.049381 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.077947 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.060703 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.059267 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.059267 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.061454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.194436 Printed all double excitations greater than 0.046847 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.9128 % Double Excitation Contribution : 16.0872 % ||T1||/||T2|| : 2.2839 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 | | 0.437558 | | 2 2 | 1 1 | 34 | | -0.543677 | | 3 3 | 1 1 | 39 | | -0.543677 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.085987 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.199811 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.115769 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.199811 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.115769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.183208 Printed all double excitations greater than 0.080218 -------------------------- 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 0.3350640577 9.1175568101 2 0.3431645755 9.3379831122 3 0.3563158631 9.6958478498 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.030498541092740 @@ 1 2 -124.022398023294002 @@ 1 3 -124.009246735774482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0029 % Double Excitation Contribution (+/-): 0.2995 % / 0.6976 % ||T1||/||T2|| : 9.9646 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 | | 0.899652 | | 1 1 | 3 3 | 25 | | 0.261567 | | 2 2 | 1 1 | 34 | | 0.224159 | | 3 3 | 1 1 | 39 | | 0.224159 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.029377 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.022259 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.024969 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.024969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.199000 Printed all double excitations greater than 0.019971 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9372 % Double Excitation Contribution (+/-): 0.7955 % / 1.2673 % ||T1||/||T2|| : 6.8904 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 | | -0.223166 | | 2 2 | 1 1 | 34 | | 0.663443 | | 3 3 | 1 1 | 39 | | 0.663443 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.034321 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.034321 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.046812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.197926 Printed all double excitations greater than 0.028725 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8050 % Double Excitation Contribution (+/-): 0.5831 % / 1.6120 % ||T1||/||T2|| : 6.6751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.685103 | | 3 3 | 1 1 | 39 | | -0.685103 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.032473 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.030429 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.032473 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.030429 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.058359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.197793 Printed all double excitations greater than 0.029631 ******************************************************************************* -------------------------- 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 0.2336413074 6.3577033822 2 0.4804743460 13.0743720312 3 0.5236582963 14.2494670949 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.131921291463115 @@ 2 2 -123.885088252865174 @@ 2 3 -123.841904302549565 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7471 % Double Excitation Contribution : 5.2529 % ||T1||/||T2|| : 4.2470 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 | | 0.943745 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.105423 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.080759 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.064983 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.057723 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.194676 Printed all double excitations greater than 0.045838 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7298 % Double Excitation Contribution : 11.2702 % ||T1||/||T2|| : 2.8059 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 | | -0.200191 | | 2 1 | 1 2 | 6 | | 0.889460 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.076827 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.107746 | | 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.069954 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.156150 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.082976 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.071258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.188393 Printed all double excitations greater than 0.067142 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5128 % Double Excitation Contribution : 8.4872 % ||T1||/||T2|| : 3.2837 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 | | 0.893113 | | 2 1 | 2 3 | 12 | | 0.210957 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.075050 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.073546 | | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.093525 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.068589 | | 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.094034 | | 1 1 2 1 | 11 2 1 3 | 26 24 | 670 | 0.070709 | | 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.083070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.191325 Printed all double excitations greater than 0.058265 ******************************************************************************* -------------------------- 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 0.1259548714 3.4274063984 2 0.4456802977 12.1275778161 3 0.4980826471 13.5535182793 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.239607727445346 @@ 2 2 -123.919882301113503 @@ 2 3 -123.867479951704112 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4813 % Double Excitation Contribution (+/-): 0.0692 % / 0.4495 % ||T1||/||T2|| : 13.8491 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 | | 0.961920 | | 2 1 | 2 3 | 12 | | -0.255269 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.023324 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.022429 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.020471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199481 Printed all double excitations greater than 0.014404 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4441 % Double Excitation Contribution (+/-): 0.5377 % / 2.0182 % ||T1||/||T2|| : 6.1746 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 | | 0.946606 | | 2 1 | 2 2 | 7 | | -0.218413 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.043970 | | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.033837 | | 1 1 2 1 | 1 9 1 1 | 16 9 | (-) 240 | -0.038400 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.035052 | | 1 1 2 1 | 7 5 1 2 | 22 16 | (+) 442 | -0.036937 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.040263 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.032683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197428 Printed all double excitations greater than 0.031974 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6195 % Double Excitation Contribution (+/-): 0.3326 % / 2.0479 % ||T1||/||T2|| : 6.4038 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 | | -0.951372 | | 1 2 | 3 1 | 18 | | -0.210685 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.048328 | | 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | -0.046034 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | -0.037579 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.037277 | | 1 1 2 1 | 9 2 1 3 | 24 24 | (-) 668 | 0.039967 | | 1 1 2 1 | 11 2 1 3 | 26 24 | (-) 670 | 0.034123 | | 4 3 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.032151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.197605 Printed all double excitations greater than 0.030857 ******************************************************************************* -------------------------- 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 0.2336413074 6.3577033822 2 0.4804743460 13.0743720312 3 0.5236582963 14.2494670949 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.131921291463115 @@ 3 2 -123.885088252865160 @@ 3 3 -123.841904302549565 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7471 % Double Excitation Contribution : 5.2529 % ||T1||/||T2|| : 4.2470 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 | | 0.943745 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.105423 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.080759 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.064983 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.057723 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.194676 Printed all double excitations greater than 0.045838 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7298 % Double Excitation Contribution : 11.2702 % ||T1||/||T2|| : 2.8059 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 | | -0.200191 | | 3 1 | 1 2 | 6 | | 0.889460 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.076827 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.107746 | | 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.069954 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.082976 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.156150 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.071258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.188393 Printed all double excitations greater than 0.067142 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5128 % Double Excitation Contribution : 8.4872 % ||T1||/||T2|| : 3.2837 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 | | 0.893113 | | 3 1 | 2 3 | 12 | | 0.210957 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.075050 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.073546 | | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.068589 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.093525 | | 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.094034 | | 1 1 3 1 | 11 5 1 3 | 28 27 | 756 | 0.070709 | | 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.083070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.191325 Printed all double excitations greater than 0.058265 ******************************************************************************* -------------------------- 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 0.1259548714 3.4274063984 2 0.4456802977 12.1275778161 3 0.4980826471 13.5535182793 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.239607727445346 @@ 3 2 -123.919882301113503 @@ 3 3 -123.867479951704112 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4813 % Double Excitation Contribution (+/-): 0.0692 % / 0.4495 % ||T1||/||T2|| : 13.8491 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 | | 0.961920 | | 3 1 | 2 3 | 12 | | -0.255269 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.023324 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.022429 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.020471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199481 Printed all double excitations greater than 0.014404 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4441 % Double Excitation Contribution (+/-): 0.5377 % / 2.0182 % ||T1||/||T2|| : 6.1746 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 | | 0.946606 | | 3 1 | 2 2 | 7 | | -0.218413 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.043970 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.035052 | | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.033837 | | 4 1 2 1 | 1 9 1 1 | 16 9 | (-) 240 | -0.038400 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.040263 | | 1 1 3 1 | 5 5 1 2 | 22 16 | (+) 442 | -0.036937 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.032683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197428 Printed all double excitations greater than 0.031974 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6195 % Double Excitation Contribution (+/-): 0.3326 % / 2.0479 % ||T1||/||T2|| : 6.4038 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 | | -0.951372 | | 1 3 | 3 1 | 20 | | -0.210685 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.048328 | | 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | -0.037579 | | 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | -0.046034 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.037277 | | 1 1 3 1 | 9 5 1 3 | 26 27 | (-) 754 | 0.039967 | | 1 1 3 1 | 11 5 1 3 | 28 27 | (-) 756 | 0.034123 | | 2 1 3 2 | 4 5 1 1 | 15 20 | (-) 1523 | -0.032151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.197605 Printed all double excitations greater than 0.030857 ******************************************************************************* -------------------------- 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 0.3610313473 9.8241627025 2 0.3673855221 9.9970685943 3 0.4415938590 12.0163801609 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.004531251560564 @@ 4 2 -123.998177076761479 @@ 4 3 -123.923968739872436 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.8986 % Double Excitation Contribution : 14.1014 % ||T1||/||T2|| : 2.4681 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 | | 0.642251 | | 3 2 | 1 1 | 7 | | 0.642251 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.252066 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.075111 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.075111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.185363 Printed all double excitations greater than 0.075104 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4270 % Double Excitation Contribution : 6.5730 % ||T1||/||T2|| : 3.7701 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 | | 0.670585 | | 3 2 | 1 1 | 7 | | -0.670585 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.066458 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.058152 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.066458 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.066458 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.058152 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.066458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.193315 Printed all double excitations greater than 0.051276 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.6358 % Double Excitation Contribution : 89.3642 % ||T1||/||T2|| : 0.3450 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 | | 0.186768 | | 3 2 | 1 1 | 7 | | 0.186768 | | 4 1 | 1 3 | 5 | | 0.184232 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.879961 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.222521 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.222521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.065225 Printed all double excitations greater than 0.189065 ******************************************************************************* -------------------------- 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 0.3563152026 9.6958298781 2 0.3573118752 9.7229507193 3 0.4166748270 11.3382988078 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.009247396222520 @@ 4 2 -124.008250723617621 @@ 4 3 -123.948887771842834 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8050 % Double Excitation Contribution (+/-): 0.5830 % / 1.6120 % ||T1||/||T2|| : 6.6751 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 | | 0.685106 | | 3 2 | 1 1 | 7 | | 0.685106 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.032125 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.032472 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.030435 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.032472 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.030435 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.032125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.197793 Printed all double excitations greater than 0.029631 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8756 % Double Excitation Contribution (+/-): 0.6627 % / 5.4617 % ||T1||/||T2|| : 3.9151 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 | | -0.672171 | | 3 2 | 1 1 | 7 | | 0.672171 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.178310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.193779 Printed all double excitations greater than 0.049495 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.2025 % Double Excitation Contribution (+/-): 1.3925 % / 59.4051 % ||T1||/||T2|| : 0.8030 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 | | -0.434472 | | 3 2 | 1 1 | 7 | | 0.434472 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.709295 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.190267 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.190267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.125224 Printed all double excitations greater than 0.155946 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -124.3655625988329518 Iter. 1: Coupled cluster CC3 energy : -124.3738579637599315 Iter. 2: Coupled cluster CC3 energy : -124.3732248404320302 Iter. 3: Coupled cluster CC3 energy : -124.3738624278049940 Iter. 4: Coupled cluster CC3 energy : -124.3740145330334883 Iter. 5: Coupled cluster CC3 energy : -124.3740196894301278 Iter. 6: Coupled cluster CC3 energy : -124.3740130523112413 Iter. 7: Coupled cluster CC3 energy : -124.3740134426698773 Iter. 8: Coupled cluster CC3 energy : -124.3740132088319967 Iter. 9: Coupled cluster CC3 energy : -124.3740132141983565 CC3 energy converged to within 0.10D-07 is -124.374013214198 Final 2-norm of the CC vector function: 1.88981240D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0916633997 Total RSTAR energy: -124.3655625988 Total CC3 energy: -124.3740132142 +--------------------------------------------+ ! 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= 0.435743 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3539305835 9.6309410926 2 0.3733656628 10.1597965019 3 0.4112670823 11.1911465904 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.020082630651004 @@ 1 2 -124.000647551375849 @@ 1 3 -123.962746131859589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.5006 % Double Excitation Contribution : 16.4994 % ||T1||/||T2|| : 2.2496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.631268 | | 3 3 | 1 1 | 39 | | -0.631268 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.105912 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.105912 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.174253 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.086919 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.174253 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.086919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.182757 Printed all double excitations greater than 0.081239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4046 % Double Excitation Contribution : 8.5954 % ||T1||/||T2|| : 3.2610 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 | | 0.764789 | | 2 2 | 1 1 | 34 | | 0.383883 | | 3 3 | 1 1 | 39 | | 0.383883 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.078080 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.061656 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.083550 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.083550 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.067568 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.115401 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.067568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.191211 Printed all double excitations greater than 0.058636 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.1318 % Double Excitation Contribution : 76.8682 % ||T1||/||T2|| : 0.5486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 26 | | 0.198770 | | 2 2 | 1 1 | 34 | | 0.302885 | | 3 3 | 1 1 | 39 | | -0.302885 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.536741 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.260139 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.536741 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.260139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.096191 Printed all double excitations greater than 0.175349 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= 0.411267 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354078 9.634950 2 0.373590 10.165891 3 0.411583 11.199752 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= 0.411583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354077 9.634938 2 0.373588 10.165844 3 0.411579 11.199647 Converged root to diff. 0.000004 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.962433741628089 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.6008 % Double Excitation Contribution : 16.3992 % ||T1||/||T2|| : 2.2578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.631671 | | 3 3 | 1 1 | 39 | | -0.631671 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.105413 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.105413 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.173560 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.086617 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.173560 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.086617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.182867 Printed all double excitations greater than 0.080992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4605 % Double Excitation Contribution : 8.5395 % ||T1||/||T2|| : 3.2727 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 | | 0.764737 | | 2 2 | 1 1 | 34 | | 0.384302 | | 3 3 | 1 1 | 39 | | 0.384302 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.078081 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.061667 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.083208 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.083208 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.067149 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.114414 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.067149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.191270 Printed all double excitations greater than 0.058445 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.0671 % Double Excitation Contribution : 76.9329 % ||T1||/||T2|| : 0.5476 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 26 | | 0.199178 | | 2 2 | 1 1 | 34 | | 0.302256 | | 3 3 | 1 1 | 39 | | -0.302256 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.537153 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.260480 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.537153 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.260480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.096056 Printed all double excitations greater than 0.175423 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= 0.373588 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354298 9.640935 2 0.373918 10.174822 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= 0.373918 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354298 9.640931 2 0.373916 10.174776 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.000097060932475 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.7469 % Double Excitation Contribution : 16.2531 % ||T1||/||T2|| : 2.2699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.632262 | | 3 3 | 1 1 | 39 | | -0.632262 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.104700 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.104700 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.172581 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.086192 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.172581 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.086192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.183027 Printed all double excitations greater than 0.080630 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5452 % Double Excitation Contribution : 8.4548 % ||T1||/||T2|| : 3.2905 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 | | 0.764876 | | 2 2 | 1 1 | 34 | | 0.384718 | | 3 3 | 1 1 | 39 | | 0.384718 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.078109 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.061690 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.082663 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.082663 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.066489 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.112930 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.066489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.191359 Printed all double excitations greater than 0.058154 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.354298 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354409 9.643972 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.354409 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354409 9.643971 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 -124.019603796616749 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8097 % Double Excitation Contribution : 16.1903 % ||T1||/||T2|| : 2.2752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.632522 | | 3 3 | 1 1 | 39 | | -0.632522 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.104337 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.104337 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.172229 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.086051 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.172229 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.086051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.183095 Printed all double excitations greater than 0.080474 -------------------------- 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= 0.356316 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3282635912 8.9325067035 2 0.3420383629 9.3073373062 3 0.3536129092 9.6222967330 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.045749622954673 @@ 1 2 -124.031974851342270 @@ 1 3 -124.020400305028858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7020 % Double Excitation Contribution (+/-): 0.3319 % / 0.9661 % ||T1||/||T2|| : 8.7201 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 | | 0.940091 | | 1 1 | 3 3 | 25 | | 0.266271 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.031336 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.023856 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.027569 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.027569 | | 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.023412 | | 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.023412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198698 Printed all double excitations greater than 0.022786 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6079 % Double Excitation Contribution (+/-): 1.6395 % / 1.7525 % ||T1||/||T2|| : 5.3367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.671704 | | 3 3 | 1 1 | 39 | | 0.671704 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.039251 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.044819 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.039251 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.044819 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.082117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.196579 Printed all double excitations greater than 0.036835 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3624 % Double Excitation Contribution (+/-): 0.8977 % / 2.7400 % ||T1||/||T2|| : 5.1469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.678791 | | 3 3 | 1 1 | 39 | | -0.678791 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.042540 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.042082 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.042540 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.042082 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.094411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.196329 Printed all double excitations greater than 0.038145 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= 0.353613 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328273 8.932753 2 0.342046 9.307545 3 0.353623 9.622561 Converged root to diff. -0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.020390611665547 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7019 % Double Excitation Contribution (+/-): 0.3322 % / 0.9659 % ||T1||/||T2|| : 8.7200 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 | | 0.940048 | | 1 1 | 3 3 | 25 | | 0.266259 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.031335 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.023855 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.027580 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.027580 | | 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.023406 | | 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.023406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198698 Printed all double excitations greater than 0.022787 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6100 % Double Excitation Contribution (+/-): 1.6381 % / 1.7520 % ||T1||/||T2|| : 5.3384 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.671699 | | 3 3 | 1 1 | 39 | | 0.671699 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.039233 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.044811 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.039233 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.044811 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.082072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.196581 Printed all double excitations greater than 0.036824 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3646 % Double Excitation Contribution (+/-): 0.8970 % / 2.7384 % ||T1||/||T2|| : 5.1485 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.678798 | | 3 3 | 1 1 | 39 | | -0.678798 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.042520 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.042075 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.042520 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.042075 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.094360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.196331 Printed all double excitations greater than 0.038134 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= 0.342046 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328330 8.934313 2 0.342061 9.307943 Converged root to diff. -0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.031952598356042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7035 % Double Excitation Contribution (+/-): 0.3318 % / 0.9647 % ||T1||/||T2|| : 8.7253 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 | | 0.939992 | | 1 1 | 3 3 | 25 | | 0.266255 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.031330 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.023853 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.027569 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.027569 | | 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.023383 | | 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.023383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.198699 Printed all double excitations greater than 0.022773 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6197 % Double Excitation Contribution (+/-): 1.6308 % / 1.7495 % ||T1||/||T2|| : 5.3463 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.671694 | | 3 3 | 1 1 | 39 | | 0.671694 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.039165 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.044758 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.039165 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.044758 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.081785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.196591 Printed all double excitations greater than 0.036771 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.328330 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328396 8.936117 Converged root to diff. -0.000066 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.045616963070088 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7058 % Double Excitation Contribution (+/-): 0.3310 % / 0.9632 % ||T1||/||T2|| : 8.7332 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 | | 0.939978 | | 1 1 | 3 3 | 25 | | 0.266286 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.031328 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.023851 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.027524 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.027524 | | 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.023353 | | 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.023353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.198702 Printed all double excitations greater than 0.022752 ******************************************************************************* -------------------------- 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= 0.523658 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2311893758 6.2909829304 2 0.4625454383 12.5865016368 3 0.5180762946 14.0975731036 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.142823838389077 @@ 2 2 -123.911467775873788 @@ 2 3 -123.855936919556299 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9765 % Double Excitation Contribution : 6.0235 % ||T1||/||T2|| : 3.9499 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 | | 0.942507 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.112370 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.084389 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.065363 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.055526 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.058572 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.193883 Printed all double excitations greater than 0.049086 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.5138 % Double Excitation Contribution : 27.4862 % ||T1||/||T2|| : 1.6242 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 | | 0.806938 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.327388 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.190210 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.167983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9070 Printed all single excitations greater than 0.170310 Printed all double excitations greater than 0.104855 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.5234 % Double Excitation Contribution : 24.4766 % ||T1||/||T2|| : 1.7566 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 | | 0.813145 | | 1 2 | 3 1 | 18 | | 0.185667 | | 2 1 | 2 3 | 12 | | 0.199783 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.099824 | | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.124674 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.102131 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.125636 | | 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.129177 | | 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.306762 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.116049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.173808 Printed all double excitations greater than 0.098948 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= 0.518076 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231207 6.291462 2 0.462627 12.588724 3 0.518124 14.098876 Converged root to diff. -0.000048 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.855889040325181 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9785 % Double Excitation Contribution : 6.0215 % ||T1||/||T2|| : 3.9506 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 | | 0.942511 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.112363 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.084390 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.065361 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.055481 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.058567 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.193885 Printed all double excitations greater than 0.049077 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.5831 % Double Excitation Contribution : 27.4169 % ||T1||/||T2|| : 1.6271 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 | | 0.807305 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.326872 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.189755 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.167698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9070 Printed all single excitations greater than 0.170391 Printed all double excitations greater than 0.104722 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.6431 % Double Excitation Contribution : 24.3569 % ||T1||/||T2|| : 1.7623 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 | | 0.813757 | | 1 2 | 3 1 | 18 | | 0.185774 | | 2 1 | 2 3 | 12 | | 0.199870 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.099701 | | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.124633 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.102045 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.125061 | | 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.129034 | | 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.305514 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.115553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.173946 Printed all double excitations greater than 0.098705 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= 0.462627 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231375 6.296023 2 0.463406 12.609929 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= 0.463406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231373 6.295968 2 0.463396 12.609655 Converged root to diff. 0.000010 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -123.910616907327196 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0003 % Double Excitation Contribution : 5.9997 % ||T1||/||T2|| : 3.9582 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 | | 0.942556 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.112246 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.084356 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.065353 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.055011 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.058542 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.193908 Printed all double excitations greater than 0.048989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.3093 % Double Excitation Contribution : 26.6907 % ||T1||/||T2|| : 1.6573 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 | | 0.811233 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.320738 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.185369 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.164169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9068 Printed all single excitations greater than 0.171242 Printed all double excitations greater than 0.103326 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.231373 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231988 6.312716 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.231988 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231987 6.312681 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.142026456494875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0805 % Double Excitation Contribution : 5.9195 % ||T1||/||T2|| : 3.9866 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 | | 0.942726 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.111750 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.084178 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.065325 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.053352 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.058451 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.193990 Printed all double excitations greater than 0.048660 ******************************************************************************* -------------------------- 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= 0.498083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1259069227 3.4261016483 2 0.4329542676 11.7812849206 3 0.4659541854 12.6792583640 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.248106291497379 @@ 2 2 -123.941058946614675 @@ 2 3 -123.908059028768832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3432 % Double Excitation Contribution (+/-): 0.0928 % / 0.5640 % ||T1||/||T2|| : 12.2986 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 | | 0.963104 | | 2 1 | 2 3 | 12 | | -0.248282 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.026454 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.023310 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.022057 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.020691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199342 Printed all double excitations greater than 0.016209 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9490 % Double Excitation Contribution (+/-): 3.3734 % / 9.6777 % ||T1||/||T2|| : 2.5811 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 | | 0.899426 | | 2 1 | 2 2 | 7 | | -0.209720 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.155206 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.173976 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.189811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.186493 Printed all double excitations greater than 0.072252 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.8098 % Double Excitation Contribution (+/-): 11.9835 % / 33.2067 % ||T1||/||T2|| : 1.1013 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 | | 0.278094 | | 2 1 | 1 2 | 6 | | 0.634580 | | 2 1 | 2 2 | 7 | | -0.162131 | | 2 1 | 2 3 | 12 | | -0.152807 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.165713 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.315965 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.233040 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.425406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9446 Printed all single excitations greater than 0.148067 Printed all double excitations greater than 0.134447 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= 0.465954 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125963 3.427614 2 0.433542 11.797274 3 0.467095 12.710306 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= 0.467095 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125961 3.427577 2 0.433532 11.797011 3 0.467060 12.709349 Converged root to diff. 0.000035 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.906953201529788 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3452 % Double Excitation Contribution (+/-): 0.0924 % / 0.5625 % ||T1||/||T2|| : 12.3170 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 | | 0.963088 | | 2 1 | 2 3 | 12 | | -0.248380 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.026449 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.023302 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.022051 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.020589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199344 Printed all double excitations greater than 0.016184 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6812 % Double Excitation Contribution (+/-): 3.1573 % / 9.1615 % ||T1||/||T2|| : 2.6679 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 | | 0.903237 | | 2 1 | 2 2 | 7 | | -0.210682 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.148782 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.168125 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.182540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.187276 Printed all double excitations greater than 0.070196 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.1724 % Double Excitation Contribution (+/-): 12.4091 % / 34.4185 % ||T1||/||T2|| : 1.0656 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 | | 0.288277 | | 2 1 | 1 2 | 6 | | 0.617084 | | 2 1 | 2 2 | 7 | | -0.158220 | | 2 1 | 2 3 | 12 | | -0.154667 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.168251 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.322213 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.239023 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.434095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.145839 Printed all double excitations greater than 0.136861 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= 0.433532 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126018 3.429122 2 0.434087 11.812118 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= 0.434087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126017 3.429107 2 0.434087 11.812117 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 -123.939925887018134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3474 % Double Excitation Contribution (+/-): 0.0920 % / 0.5606 % ||T1||/||T2|| : 12.3386 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 | | 0.963067 | | 2 1 | 2 3 | 12 | | -0.248502 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.026412 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.023291 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.022035 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.020488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199346 Printed all double excitations greater than 0.016156 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3900 % Double Excitation Contribution (+/-): 2.9495 % / 8.6605 % ||T1||/||T2|| : 2.7592 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 | | 0.906871 | | 2 1 | 2 2 | 7 | | -0.211683 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.142353 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.162113 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.175168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.188032 Printed all double excitations greater than 0.068147 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.126017 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126455 3.441013 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.126455 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126455 3.441005 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.247558606471287 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3645 % Double Excitation Contribution (+/-): 0.0889 % / 0.5466 % ||T1||/||T2|| : 12.5042 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 | | 0.962914 | | 2 1 | 2 3 | 12 | | -0.249397 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.026211 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.023230 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.021935 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.019655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199363 Printed all double excitations greater than 0.015944 ******************************************************************************* -------------------------- 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= 0.523658 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2311893758 6.2909829304 2 0.4625454383 12.5865016368 3 0.5180762946 14.0975731036 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.142823838389077 @@ 3 2 -123.911467775873788 @@ 3 3 -123.855936919556299 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9765 % Double Excitation Contribution : 6.0235 % ||T1||/||T2|| : 3.9499 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 | | 0.942507 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.055526 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.112370 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.084389 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.065363 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.058572 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.193883 Printed all double excitations greater than 0.049086 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.5138 % Double Excitation Contribution : 27.4862 % ||T1||/||T2|| : 1.6242 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 | | 0.806938 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.190210 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.327388 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.167983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9070 Printed all single excitations greater than 0.170310 Printed all double excitations greater than 0.104855 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.5234 % Double Excitation Contribution : 24.4766 % ||T1||/||T2|| : 1.7566 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 | | 0.813145 | | 1 3 | 3 1 | 20 | | 0.185667 | | 3 1 | 2 3 | 12 | | 0.199783 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.099824 | | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.102131 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.124674 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.125636 | | 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.129177 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.116049 | | 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.306762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.173808 Printed all double excitations greater than 0.098948 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= 0.518076 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231207 6.291462 2 0.462627 12.588724 3 0.518124 14.098876 Converged root to diff. -0.000048 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.855889040325181 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9785 % Double Excitation Contribution : 6.0215 % ||T1||/||T2|| : 3.9506 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 | | 0.942511 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.055481 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.112363 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.084390 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.065361 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.058567 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.193885 Printed all double excitations greater than 0.049077 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.5831 % Double Excitation Contribution : 27.4169 % ||T1||/||T2|| : 1.6271 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 | | 0.807305 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.189755 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.326872 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.167698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9070 Printed all single excitations greater than 0.170391 Printed all double excitations greater than 0.104722 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.6431 % Double Excitation Contribution : 24.3569 % ||T1||/||T2|| : 1.7623 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 | | 0.813757 | | 1 3 | 3 1 | 20 | | 0.185774 | | 3 1 | 2 3 | 12 | | 0.199870 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.099701 | | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.102045 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.124633 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.125061 | | 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.129034 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.115553 | | 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.305514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.173946 Printed all double excitations greater than 0.098705 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= 0.462627 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231375 6.296023 2 0.463406 12.609929 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= 0.463406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231373 6.295968 2 0.463396 12.609655 Converged root to diff. 0.000010 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -123.910616907327196 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0003 % Double Excitation Contribution : 5.9997 % ||T1||/||T2|| : 3.9582 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 | | 0.942556 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.055011 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.112246 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.084356 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.065353 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.058542 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.193908 Printed all double excitations greater than 0.048989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.3093 % Double Excitation Contribution : 26.6907 % ||T1||/||T2|| : 1.6573 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 | | 0.811233 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.185369 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.320738 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.164169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9068 Printed all single excitations greater than 0.171242 Printed all double excitations greater than 0.103326 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.231373 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231988 6.312716 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.231988 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231987 6.312681 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.142026456494875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0805 % Double Excitation Contribution : 5.9195 % ||T1||/||T2|| : 3.9866 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 | | 0.942726 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.053352 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.111750 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.084178 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.065325 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.058451 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.193990 Printed all double excitations greater than 0.048660 ******************************************************************************* -------------------------- 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= 0.498083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1259069227 3.4261016483 2 0.4329542676 11.7812849206 3 0.4659541854 12.6792583640 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.248106291497379 @@ 3 2 -123.941058946614675 @@ 3 3 -123.908059028768832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3432 % Double Excitation Contribution (+/-): 0.0928 % / 0.5640 % ||T1||/||T2|| : 12.2986 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 | | 0.963104 | | 3 1 | 2 3 | 12 | | -0.248282 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.026454 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.023310 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.022057 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.020691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199342 Printed all double excitations greater than 0.016209 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9490 % Double Excitation Contribution (+/-): 3.3734 % / 9.6777 % ||T1||/||T2|| : 2.5811 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 | | 0.899426 | | 3 1 | 2 2 | 7 | | -0.209720 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.173976 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.155206 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.189811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.186493 Printed all double excitations greater than 0.072252 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.8098 % Double Excitation Contribution (+/-): 11.9835 % / 33.2067 % ||T1||/||T2|| : 1.1013 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 | | 0.278094 | | 3 1 | 1 2 | 6 | | 0.634580 | | 3 1 | 2 2 | 7 | | -0.162131 | | 3 1 | 2 3 | 12 | | -0.152807 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.233040 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.165713 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.315965 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.425406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9446 Printed all single excitations greater than 0.148067 Printed all double excitations greater than 0.134447 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= 0.465954 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125963 3.427614 2 0.433542 11.797274 3 0.467095 12.710306 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= 0.467095 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125961 3.427577 2 0.433532 11.797011 3 0.467060 12.709349 Converged root to diff. 0.000035 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.906953201529788 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3452 % Double Excitation Contribution (+/-): 0.0924 % / 0.5625 % ||T1||/||T2|| : 12.3170 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 | | 0.963088 | | 3 1 | 2 3 | 12 | | -0.248380 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.026449 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.023302 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.022051 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.020589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199344 Printed all double excitations greater than 0.016184 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6812 % Double Excitation Contribution (+/-): 3.1573 % / 9.1615 % ||T1||/||T2|| : 2.6679 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 | | 0.903237 | | 3 1 | 2 2 | 7 | | -0.210682 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.168125 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.148782 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.182540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.187276 Printed all double excitations greater than 0.070196 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.1724 % Double Excitation Contribution (+/-): 12.4091 % / 34.4185 % ||T1||/||T2|| : 1.0656 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 | | 0.288277 | | 3 1 | 1 2 | 6 | | 0.617084 | | 3 1 | 2 2 | 7 | | -0.158220 | | 3 1 | 2 3 | 12 | | -0.154667 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.239023 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.168251 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.322213 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.434095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.145839 Printed all double excitations greater than 0.136861 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= 0.433532 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126018 3.429122 2 0.434087 11.812118 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= 0.434087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126017 3.429107 2 0.434087 11.812117 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 -123.939925887018134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3474 % Double Excitation Contribution (+/-): 0.0920 % / 0.5606 % ||T1||/||T2|| : 12.3386 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 | | 0.963067 | | 3 1 | 2 3 | 12 | | -0.248502 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.026412 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.023291 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.022035 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.020488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199346 Printed all double excitations greater than 0.016156 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3900 % Double Excitation Contribution (+/-): 2.9495 % / 8.6605 % ||T1||/||T2|| : 2.7592 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 | | 0.906871 | | 3 1 | 2 2 | 7 | | -0.211683 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.162113 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.142353 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.175168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.188032 Printed all double excitations greater than 0.068147 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.126017 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126455 3.441013 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.126455 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126455 3.441005 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.247558606471287 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3645 % Double Excitation Contribution (+/-): 0.0889 % / 0.5466 % ||T1||/||T2|| : 12.5042 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 | | 0.962914 | | 3 1 | 2 3 | 12 | | -0.249397 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.026211 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.023230 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.021935 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.019655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199363 Printed all double excitations greater than 0.015944 ******************************************************************************* -------------------------- 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= 0.441594 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3538920853 9.6298935025 2 0.3623265114 9.8594059102 3 0.4111924578 11.1891159542 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.020121128879907 @@ 4 2 -124.011686702832591 @@ 4 3 -123.962820756370306 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.0153 % Double Excitation Contribution : 22.9847 % ||T1||/||T2|| : 1.8305 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 | | 0.606251 | | 3 2 | 1 1 | 7 | | 0.606251 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.335056 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.105804 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.097883 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.097883 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.105804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9428 Printed all single excitations greater than 0.175517 Printed all double excitations greater than 0.095885 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8973 % Double Excitation Contribution : 11.1027 % ||T1||/||T2|| : 2.8296 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 | | 0.652744 | | 3 2 | 1 1 | 7 | | -0.652744 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.102857 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.080672 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.102857 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.102857 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.080672 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.102857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.188571 Printed all double excitations greater than 0.066641 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.6263 % Double Excitation Contribution : 85.3737 % ||T1||/||T2|| : 0.4139 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 | | 0.240888 | | 3 2 | 1 1 | 7 | | 0.240888 | | 4 1 | 1 3 | 5 | | 0.157905 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.853015 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.206688 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.206688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.076489 Printed all double excitations greater than 0.184796 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= 0.411192 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354077 9.634912 2 0.362460 9.863037 3 0.411584 11.199759 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= 0.411584 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354074 9.634856 2 0.362458 9.862994 3 0.411579 11.199623 Converged root to diff. 0.000005 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.962434637517688 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.1913 % Double Excitation Contribution : 22.8087 % ||T1||/||T2|| : 1.8396 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 | | 0.606973 | | 3 2 | 1 1 | 7 | | 0.606973 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.333532 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.105243 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.097340 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.097340 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.105243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9430 Printed all single excitations greater than 0.175717 Printed all double excitations greater than 0.095517 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9862 % Double Excitation Contribution : 11.0138 % ||T1||/||T2|| : 2.8424 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 | | 0.653093 | | 3 2 | 1 1 | 7 | | -0.653093 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.102158 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.080349 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.102158 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.102158 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.080349 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.102158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.188665 Printed all double excitations greater than 0.066374 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.5600 % Double Excitation Contribution : 85.4400 % ||T1||/||T2|| : 0.4128 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 | | 0.240133 | | 3 2 | 1 1 | 7 | | 0.240133 | | 4 1 | 1 3 | 5 | | 0.158258 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.853592 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.206965 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.206965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.076315 Printed all double excitations greater than 0.184868 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= 0.362458 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354361 9.642654 2 0.362670 9.868749 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= 0.362670 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354360 9.642626 2 0.362669 9.868728 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.011344138513351 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.4641 % Double Excitation Contribution : 22.5359 % ||T1||/||T2|| : 1.8540 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 | | 0.608095 | | 3 2 | 1 1 | 7 | | 0.608095 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.331168 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.104403 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.096527 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.096527 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.104403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.176027 Printed all double excitations greater than 0.094944 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1246 % Double Excitation Contribution : 10.8754 % ||T1||/||T2|| : 2.8627 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 | | 0.653635 | | 3 2 | 1 1 | 7 | | -0.653635 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.101106 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.079745 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.101106 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.101106 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.079745 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.101106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.188812 Printed all double excitations greater than 0.065956 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.354360 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354405 9.643863 Converged root to diff. -0.000045 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.019607741676950 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.4887 % Double Excitation Contribution : 22.5113 % ||T1||/||T2|| : 1.8553 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 | | 0.608197 | | 3 2 | 1 1 | 7 | | 0.608197 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.331076 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.104252 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.096378 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.096378 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.104252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9433 Printed all single excitations greater than 0.176055 Printed all double excitations greater than 0.094892 ******************************************************************************* -------------------------- 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= 0.416675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3469990474 9.4423243999 2 0.3534332796 9.6174087633 3 0.3831509807 10.4260685464 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.027014166774919 @@ 4 2 -124.020579934614716 @@ 4 3 -123.990862233493814 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9392 % Double Excitation Contribution (+/-): 1.3823 % / 15.6785 % ||T1||/||T2|| : 2.2049 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 | | -0.630669 | | 3 2 | 1 1 | 7 | | 0.630669 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.335829 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.088254 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.088254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.182142 Printed all double excitations greater than 0.082609 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3045 % Double Excitation Contribution (+/-): 0.9084 % / 2.7872 % ||T1||/||T2|| : 5.1049 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 | | 0.678550 | | 3 2 | 1 1 | 7 | | 0.678550 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.051091 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.042866 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.042467 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.044783 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.044783 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.042866 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.042467 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.051091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.196270 Printed all double excitations greater than 0.038447 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.4406 % Double Excitation Contribution (+/-): 1.7991 % / 29.7604 % ||T1||/||T2|| : 1.4726 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 | | -0.572628 | | 3 2 | 1 1 | 7 | | 0.572628 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.475788 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.123751 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.123751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.165458 Printed all double excitations greater than 0.112356 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= 0.383151 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347284 9.450085 2 0.353531 9.620072 3 0.383590 10.438003 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= 0.383590 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347283 9.450059 2 0.353534 9.620147 3 0.383586 10.437895 Converged root to diff. 0.000004 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.990427628936402 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.2613 % Double Excitation Contribution (+/-): 1.3621 % / 15.3766 % ||T1||/||T2|| : 2.2303 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 | | -0.631907 | | 3 2 | 1 1 | 7 | | 0.631907 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.332150 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.087337 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.087337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.182495 Printed all double excitations greater than 0.081826 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3369 % Double Excitation Contribution (+/-): 0.9019 % / 2.7612 % ||T1||/||T2|| : 5.1283 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 | | 0.678684 | | 3 2 | 1 1 | 7 | | 0.678684 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.050675 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.042660 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.042281 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.044365 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.044365 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.042660 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.042281 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.050675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.196303 Printed all double excitations greater than 0.038278 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.0471 % Double Excitation Contribution (+/-): 1.7973 % / 30.1557 % ||T1||/||T2|| : 1.4593 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 | | -0.570999 | | 3 2 | 1 1 | 7 | | 0.570999 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.479799 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.124863 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.124863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.164981 Printed all double excitations greater than 0.113054 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= 0.353534 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347529 9.456755 2 0.353609 9.622177 Converged root to diff. -0.000075 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.020404708172052 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.5377 % Double Excitation Contribution (+/-): 1.3450 % / 15.1173 % ||T1||/||T2|| : 2.2527 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 | | -0.632968 | | 3 2 | 1 1 | 7 | | 0.632968 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.328966 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.086540 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.086540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.182798 Printed all double excitations greater than 0.081148 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3636 % Double Excitation Contribution (+/-): 0.8969 % / 2.7395 % ||T1||/||T2|| : 5.1478 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 | | 0.678790 | | 3 2 | 1 1 | 7 | | 0.678790 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.050324 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.042518 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.042132 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.044015 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.044015 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.042518 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.042132 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.050324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.196330 Printed all double excitations greater than 0.038139 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.347529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347569 9.457839 Converged root to diff. -0.000040 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.026444003062792 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.5478 % Double Excitation Contribution (+/-): 1.3437 % / 15.1085 % ||T1||/||T2|| : 2.2535 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 | | -0.633009 | | 3 2 | 1 1 | 7 | | 0.633009 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.328896 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.086527 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.086527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.182809 Printed all double excitations greater than 0.081123 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.0916633997 Total MP2 energy: -124.3493960593 Total CC2 energy: -124.3566509515 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3533488 | 9.61511 | 77551.092 | 94.00 | | ^1A1 | 2 | 0.3654957 | 9.94564 | 80217.038 | 93.33 | | ^1A1 | 3 | 0.4195996 | 11.41789 | 92091.460 | 94.70 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3257419 | 8.86389 | 71492.091 | 99.07 | | ^3A1 | 2 | 0.3359719 | 9.14226 | 73737.304 | 98.15 | | ^3A1 | 3 | 0.3452893 | 9.39580 | 75782.243 | 97.69 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2325472 | 6.32793 | 51038.203 | 97.16 | | ^1B1 | 2 | 0.4750919 | 12.92791 | 104270.625 | 93.23 | | ^1B1 | 3 | 0.5215435 | 14.19192 | 114465.573 | 94.08 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1172574 | 3.19074 | 25735.016 | 99.69 | | ^3B1 | 2 | 0.4384639 | 11.93121 | 96231.706 | 97.80 | | ^3B1 | 3 | 0.4976597 | 13.54201 | 109223.683 | 98.15 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2325472 | 6.32793 | 51038.203 | 97.16 | | ^1B2 | 2 | 0.4750919 | 12.92791 | 104270.625 | 93.23 | | ^1B2 | 3 | 0.5215435 | 14.19192 | 114465.573 | 94.08 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1172574 | 3.19074 | 25735.016 | 99.69 | | ^3B2 | 2 | 0.4384639 | 11.93121 | 96231.706 | 97.80 | | ^3B2 | 3 | 0.4976597 | 13.54201 | 109223.683 | 98.15 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3533489 | 9.61511 | 77551.114 | 92.19 | | ^1A2 | 2 | 0.3541791 | 9.63770 | 77733.335 | 92.88 | | ^1A2 | 3 | 0.7342903 | 19.98106 | 161158.097 | 91.46 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3452871 | 9.39574 | 75781.767 | 97.69 | | ^3A2 | 2 | 0.3529292 | 9.60369 | 77459.008 | 97.44 | | ^3A2 | 3 | 0.7356556 | 20.01821 | 161457.733 | 96.94 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.0033021716 2 ^1A1 -123.9911552300 3 ^1A1 -123.9370513805 1 ^3A1 -124.0309090125 2 ^3A1 -124.0206790727 3 ^3A1 -124.0113616411 1 ^1B1 -124.1241037841 2 ^1B1 -123.8815590246 3 ^1B1 -123.8351074195 1 ^3B1 -124.2393935916 2 ^3B1 -123.9181870349 3 ^3B1 -123.8589912315 1 ^1B2 -124.1241037841 2 ^1B2 -123.8815590246 3 ^1B2 -123.8351074195 1 ^3B2 -124.2393935916 2 ^3B2 -123.9181870349 3 ^3B2 -123.8589912315 1 ^1A2 -124.0033020721 2 ^1A2 -124.0024718135 3 ^1A2 -123.6223606274 1 ^3A2 -124.0113638123 2 ^3A2 -124.0037217403 3 ^3A2 -123.6209953822 Total SCF energy: -124.0916633997 Total RSTAR energy: -124.3566509515 Total CCSD energy: -124.3655625988 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3610330 | 9.82421 | 79237.581 | 89.70 | | ^1A1 | 2 | 0.3853121 | 10.48488 | 84566.230 | 94.51 | | ^1A1 | 3 | 0.4357435 | 11.85718 | 95634.642 | 83.91 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3350641 | 9.11756 | 73538.060 | 99.00 | | ^3A1 | 2 | 0.3431646 | 9.33798 | 75315.918 | 97.94 | | ^3A1 | 3 | 0.3563159 | 9.69585 | 78202.292 | 97.80 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2336413 | 6.35770 | 51278.339 | 94.75 | | ^1B1 | 2 | 0.4804743 | 13.07437 | 105451.929 | 88.73 | | ^1B1 | 3 | 0.5236583 | 14.24947 | 114929.710 | 91.51 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1259549 | 3.42741 | 27643.899 | 99.48 | | ^3B1 | 2 | 0.4456803 | 12.12758 | 97815.518 | 97.44 | | ^3B1 | 3 | 0.4980826 | 13.55352 | 109316.504 | 97.62 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2336413 | 6.35770 | 51278.339 | 94.75 | | ^1B2 | 2 | 0.4804743 | 13.07437 | 105451.929 | 88.73 | | ^1B2 | 3 | 0.5236583 | 14.24947 | 114929.710 | 91.51 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1259549 | 3.42741 | 27643.899 | 99.48 | | ^3B2 | 2 | 0.4456803 | 12.12758 | 97815.518 | 97.44 | | ^3B2 | 3 | 0.4980826 | 13.55352 | 109316.504 | 97.62 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3610313 | 9.82416 | 79237.221 | 85.90 | | ^1A2 | 2 | 0.3673855 | 9.99707 | 80631.801 | 93.43 | | ^1A2 | 3 | 0.4415939 | 12.01638 | 96918.649 | 10.64 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3563152 | 9.69583 | 78202.147 | 97.80 | | ^3A2 | 2 | 0.3573119 | 9.72295 | 78420.891 | 93.88 | | ^3A2 | 3 | 0.4166748 | 11.33830 | 91449.553 | 39.20 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.0045296098 2 ^1A1 -123.9802505019 3 ^1A1 -123.9298191031 1 ^3A1 -124.0304985411 2 ^3A1 -124.0223980233 3 ^3A1 -124.0092467358 1 ^1B1 -124.1319212915 2 ^1B1 -123.8850882529 3 ^1B1 -123.8419043025 1 ^3B1 -124.2396077274 2 ^3B1 -123.9198823011 3 ^3B1 -123.8674799517 1 ^1B2 -124.1319212915 2 ^1B2 -123.8850882529 3 ^1B2 -123.8419043025 1 ^3B2 -124.2396077274 2 ^3B2 -123.9198823011 3 ^3B2 -123.8674799517 1 ^1A2 -124.0045312516 2 ^1A2 -123.9981770768 3 ^1A2 -123.9239687399 1 ^3A2 -124.0092473962 2 ^3A2 -124.0082507236 3 ^3A2 -123.9488877718 Total SCF energy: -124.0916633997 Total RSTAR energy: -124.3655625988 Total CC3 energy: -124.3740132142 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3544094 | 9.64397 | 77783.876 | 83.81 | | ^1A1 | 2 | 0.3739162 | 10.17478 | 82065.109 | 91.55 | | ^1A1 | 3 | 0.4115795 | 11.19965 | 90331.252 | 23.07 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3283963 | 8.93612 | 72074.645 | 98.71 | | ^3A1 | 2 | 0.3420606 | 9.30794 | 75073.627 | 96.62 | | ^3A1 | 3 | 0.3536226 | 9.62256 | 77611.190 | 96.36 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2319868 | 6.31268 | 50915.208 | 94.08 | | ^1B1 | 2 | 0.4633963 | 12.60965 | 101703.733 | 73.31 | | ^1B1 | 3 | 0.5181242 | 14.09888 | 113715.111 | 75.64 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1264546 | 3.44100 | 27753.578 | 99.36 | | ^3B1 | 2 | 0.4340873 | 11.81212 | 95271.155 | 88.39 | | ^3B1 | 3 | 0.4670600 | 12.70935 | 102507.823 | 53.17 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2319868 | 6.31268 | 50915.208 | 94.08 | | ^1B2 | 2 | 0.4633963 | 12.60965 | 101703.733 | 73.31 | | ^1B2 | 3 | 0.5181242 | 14.09888 | 113715.111 | 75.64 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1264546 | 3.44100 | 27753.578 | 99.36 | | ^3B2 | 2 | 0.4340873 | 11.81212 | 95271.155 | 88.39 | | ^3B2 | 3 | 0.4670600 | 12.70935 | 102507.823 | 53.17 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3544055 | 9.64386 | 77783.010 | 77.49 | | ^1A2 | 2 | 0.3626691 | 9.86873 | 79596.661 | 89.12 | | ^1A2 | 3 | 0.4115786 | 11.19962 | 90331.056 | 14.56 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3475692 | 9.45784 | 76282.624 | 83.55 | | ^3A2 | 2 | 0.3536085 | 9.62218 | 77608.096 | 96.36 | | ^3A2 | 3 | 0.3835856 | 10.43789 | 84187.304 | 68.05 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.0196037966 2 ^1A1 -124.0000970609 3 ^1A1 -123.9624337416 1 ^3A1 -124.0456169631 2 ^3A1 -124.0319525984 3 ^3A1 -124.0203906117 1 ^1B1 -124.1420264565 2 ^1B1 -123.9106169073 3 ^1B1 -123.8558890403 1 ^3B1 -124.2475586065 2 ^3B1 -123.9399258870 3 ^3B1 -123.9069532015 1 ^1B2 -124.1420264565 2 ^1B2 -123.9106169073 3 ^1B2 -123.8558890403 1 ^3B2 -124.2475586065 2 ^3B2 -123.9399258870 3 ^3B2 -123.9069532015 1 ^1A2 -124.0196077417 2 ^1A2 -124.0113441385 3 ^1A2 -123.9624346375 1 ^3A2 -124.0264440031 2 ^3A2 -124.0204047082 3 ^3A2 -123.9904276289 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 992.910 146.538 Date and time (Linux) : Wed Oct 9 15:41:01 2019 Host name : nazare022.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 16 minutes 33 seconds Total wall time used in DALTON: 2 minutes 27 seconds Date and time (Linux) : Wed Oct 9 15:41:01 2019 Host name : nazare022.cluster