************************************************************************ *************** 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 Jan 22 18:03:25 2020 Host name : nazare095.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ-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 5 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 1.300 ******************************************************************* *********** 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: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 17.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 17 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" 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 ---------------------------- 17 : 0.00000000 0.00000000 0.03641727 Isotope 1 1 : 0.00000000 0.00000000 -1.26358273 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 --------------- H 1.007825 Cl 34.968853 Total mass: 35.976678 amu Natural abundance: 75.759 % 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-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f] Cl 1 17.0000 102 74 [16s11p3d2f1g|6s5p3d2f1g] ---------------------------------------------------------------------- total: 2 18.0000 139 109 ---------------------------------------------------------------------- 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 H : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.2635827271 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0364172729 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 H z 3 2 Cl z 6 Symmetry B1 ( 2) 3 H x 1 4 Cl x 4 Symmetry B2 ( 3) 5 H y 2 6 Cl y 5 Interatomic separations (in Angstrom): -------------------------------------- H Cl ------ ------ H : 0.000000 Cl : 0.687930 0.000000 Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 1 0 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 0.687930 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.463590 0.000000 1.000000 0.000000 IC 0.463590 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 1090141.24 MHz ( 36.363198 cm-1) @ Nuclear repulsion energy : 13.076923076923 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 48 25 25 11 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H s 3 4 H s 4 5 H pz 7 6 H pz 10 7 H pz 13 8 H dxx 14 9 H dyy 17 10 H dzz 19 11 H dxx 20 12 H dyy 23 13 H dzz 25 14 H fxxz 28 15 H fyyz 33 16 H fzzz 35 17 Cl s 36 18 Cl s 37 19 Cl s 38 20 Cl s 39 21 Cl s 40 22 Cl s 41 23 Cl pz 44 24 Cl pz 47 25 Cl pz 50 26 Cl pz 53 27 Cl pz 56 28 Cl dxx 57 29 Cl dyy 60 30 Cl dzz 62 31 Cl dxx 63 32 Cl dyy 66 33 Cl dzz 68 34 Cl dxx 69 35 Cl dyy 72 36 Cl dzz 74 37 Cl fxxz 77 38 Cl fyyz 82 39 Cl fzzz 84 40 Cl fxxz 87 41 Cl fyyz 92 42 Cl fzzz 94 43 Cl g500 95 44 Cl g500 98 45 Cl g500 100 46 Cl g500 105 47 Cl g500 107 48 Cl g500 109 Symmetry B1 ( 2) 49 H px 5 50 H px 8 51 H px 11 52 H dxz 16 53 H dxz 22 54 H fxxx 26 55 H fxyy 29 56 H fxzz 31 57 Cl px 42 58 Cl px 45 59 Cl px 48 60 Cl px 51 61 Cl px 54 62 Cl dxz 59 63 Cl dxz 65 64 Cl dxz 71 65 Cl fxxx 75 66 Cl fxyy 78 67 Cl fxzz 80 68 Cl fxxx 85 69 Cl fxyy 88 70 Cl fxzz 90 71 Cl g500 97 72 Cl g500 102 73 Cl g500 104 Symmetry B2 ( 3) 74 H py 6 75 H py 9 76 H py 12 77 H dyz 18 78 H dyz 24 79 H fxxy 27 80 H fyyy 32 81 H fyzz 34 82 Cl py 43 83 Cl py 46 84 Cl py 49 85 Cl py 52 86 Cl py 55 87 Cl dyz 61 88 Cl dyz 67 89 Cl dyz 73 90 Cl fxxy 76 91 Cl fyyy 81 92 Cl fyzz 83 93 Cl fxxy 86 94 Cl fyyy 91 95 Cl fyzz 93 96 Cl g500 99 97 Cl g500 106 98 Cl g500 108 Symmetry A2 ( 4) 99 H dxy 15 100 H dxy 21 101 H fxyz 30 102 Cl dxy 58 103 Cl dxy 64 104 Cl dxy 70 105 Cl fxyz 79 106 Cl fxyz 89 107 Cl g500 96 108 Cl g500 101 109 Cl g500 103 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 -0.64448909 -1.63812776 -5.46420604 Time used in DERHAM is 0.20 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 4120188 ( 22.9% ) HERMIT - Megabytes written: 47.178 Time used in TWOINT is 2.86 seconds Total CPU time used in HERMIT: 3.39 seconds Total wall time used in HERMIT: 0.87 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: 9 3 3 1 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 -104.885308 -10.722952 -8.077333 -2.649334 -0.636501 -0.243551 -0.222224 -0.029975 -0.008969 Huckel EWMO eigenvalues for symmetry : 2 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 3 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 4 -0.055556 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 18:03:26 2020 Host name : nazare095.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 18 @ 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 109 | 48 25 25 11 @ Number of basis functions 109 | 48 25 25 11 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 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 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.88 seconds WALL time used in FORMSUP is 0.30 seconds @ 1 -458.962048599 2.89D+00 -4.59D+02 5 2 2 0 Virial theorem: -V/T = 1.998658 @ MULPOP H 0.65; Cl -0.65; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -459.309901767 7.26D-01 -3.48D-01 5 2 2 0 Virial theorem: -V/T = 1.990775 @ MULPOP H -0.20; Cl 0.20; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -459.329955411 1.59D-01 -2.01D-02 5 2 2 0 Virial theorem: -V/T = 1.993084 @ MULPOP H -0.26; Cl 0.26; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -459.332215359 3.87D-02 -2.26D-03 5 2 2 0 Virial theorem: -V/T = 1.992764 @ MULPOP H -0.28; Cl 0.28; ----------------------------------------------------------------------------- @ 5 -459.332395185 6.61D-03 -1.80D-04 5 2 2 0 Virial theorem: -V/T = 1.992782 @ MULPOP H -0.28; Cl 0.28; ----------------------------------------------------------------------------- @ 6 -459.332401969 1.64D-03 -6.78D-06 5 2 2 0 Virial theorem: -V/T = 1.992779 @ MULPOP H -0.29; Cl 0.29; ----------------------------------------------------------------------------- @ 7 -459.332402410 3.18D-04 -4.40D-07 5 2 2 0 Virial theorem: -V/T = 1.992780 @ MULPOP H -0.29; Cl 0.29; ----------------------------------------------------------------------------- @ 8 -459.332402424 7.56D-05 -1.39D-08 5 2 2 0 Virial theorem: -V/T = 1.992779 @ MULPOP H -0.29; Cl 0.29; ----------------------------------------------------------------------------- @ 9 -459.332402424 6.60D-06 -5.17D-10 5 2 2 0 Virial theorem: -V/T = 1.992780 @ MULPOP H -0.29; Cl 0.29; ----------------------------------------------------------------------------- @ 10 -459.332402424 6.60D-07 -4.04D-12 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -459.332402424026 6.60D-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 : 18 Orbital occupations : 5 2 2 0 Sym Hartree-Fock orbital energies 1 A1 -104.80057092 -10.57965041 -8.06275458 -1.30550477 -0.71658796 0.11853138 0.22641974 0.31883564 0.50790323 0.52475884 0.72922788 0.93993108 0.95425373 1.26803975 1.45681849 1.51254474 1.70778119 1.81505782 2.17203424 2.32434712 2.59768018 2.66378736 3.08106599 3.87671531 3.92620771 2 B1 -8.03086188 -0.49491470 0.28831138 0.46918308 0.89921913 1.08939923 1.34011931 1.54645346 1.84341208 2.29124836 2.44455365 3.59476923 3.90179657 3.92544560 4.27622922 4.48389494 5.31829383 5.63275326 6.82112225 7.50861121 8.17575284 9.18348053 3 B2 -8.03086188 -0.49491470 0.28831138 0.46918308 0.89921913 1.08939923 1.34011931 1.54645346 1.84341208 2.29124836 2.44455365 3.59476923 3.90179657 3.92544560 4.27622922 4.48389494 5.31829383 5.63275326 6.82112225 7.50861121 8.17575284 9.18348053 4 A2 0.50790323 1.45681849 1.51254474 2.66378736 3.92620771 3.99251827 4.19842290 4.65959941 7.71986449 8.69410700 9.39879766 E(LUMO) : 0.11853138 au (symmetry 1) - E(HOMO) : -0.49491470 au (symmetry 3) ------------------------------------------ gap : 0.61344608 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.658 0.494 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -459.332402424026 @ Nuclear repulsion: 13.076923076923 @ Electronic energy: -472.409325500949 @ Final gradient norm: 0.000000659674 Date and time (Linux) : Wed Jan 22 18:03:27 2020 Host name : nazare095.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s -0.0001 0.0463 0.0972 -1.2149 -0.9070 -0.1198 -0.3401 2 H :s -0.0014 -0.0037 0.0081 0.0150 -0.0514 -1.2308 -3.5845 3 H :s -0.0004 -0.0389 -0.0552 0.4946 0.3156 -1.3991 -19.8373 4 H :s 0.0000 -0.0145 -0.0279 0.3606 0.2875 5.1687 -1.0969 5 H :pz 0.0003 0.0038 0.0056 -0.0024 0.0132 0.1240 0.0240 6 H :pz -0.0014 0.0021 0.0213 -0.1386 -0.1639 -0.9705 -1.3352 7 H :pz -0.0001 -0.0030 0.0015 -0.0263 0.0003 0.0678 -4.3411 11 H :dxx -0.0001 -0.0003 0.0002 -0.0002 0.0022 0.0166 -0.1000 12 H :dyy -0.0001 -0.0003 0.0002 -0.0002 0.0022 0.0166 -0.1000 13 H :dzz -0.0002 0.0004 0.0041 -0.0221 -0.0175 -0.0092 -0.3187 14 H :fxxz 0.0001 0.0001 -0.0009 0.0062 0.0091 0.0539 0.0205 15 H :fyyz 0.0001 0.0001 -0.0009 0.0062 0.0091 0.0539 0.0205 16 H :fzzz 0.0001 0.0004 0.0001 0.0046 0.0085 0.0587 0.0273 17 Cl :s -1.0001 0.0004 0.0000 0.0003 0.0002 -0.0025 0.0005 18 Cl :s -0.0011 1.0109 -0.0124 0.0177 0.0068 -0.0525 0.0160 19 Cl :s -0.0025 0.0381 0.0141 -0.8732 0.4156 -0.3672 0.1767 20 Cl :s -0.0000 -0.0184 -0.0297 0.1283 0.1690 2.0744 -0.6241 21 Cl :s 0.0028 0.0294 0.0008 0.1179 -0.0135 2.2537 18.6164 22 Cl :s 0.0006 -0.0043 -0.0054 0.1007 0.1299 -11.1309 0.2398 23 Cl :pz 0.0030 0.0014 -0.9703 -0.0253 -0.0199 -0.1528 0.0708 24 Cl :pz 0.0098 0.0477 0.0888 0.3989 0.8845 -0.4640 0.4935 25 Cl :pz -0.0065 -0.0187 -0.0199 -0.0977 -0.0651 0.4641 -2.2877 26 Cl :pz -0.0057 -0.0418 -0.0658 -0.2156 -0.2351 -3.1462 -6.0924 27 Cl :pz -0.0022 -0.0113 -0.0193 -0.0819 -0.1027 1.7599 -2.9964 28 Cl :dxx 0.0003 -0.0059 -0.0031 0.0208 0.0280 0.0347 0.0199 29 Cl :dyy 0.0003 -0.0059 -0.0031 0.0208 0.0280 0.0347 0.0199 30 Cl :dzz 0.0003 -0.0016 0.0012 -0.0467 -0.0573 0.0118 -0.0770 31 Cl :dxx -0.0002 0.0026 0.0069 -0.0300 -0.0249 0.1966 -0.3809 32 Cl :dyy -0.0002 0.0026 0.0069 -0.0300 -0.0249 0.1966 -0.3809 33 Cl :dzz 0.0002 -0.0150 -0.0198 0.1059 0.1430 0.7043 0.8686 34 Cl :dxx 0.0000 -0.0018 -0.0000 0.0049 0.0181 1.2213 0.8995 35 Cl :dyy 0.0000 -0.0018 -0.0000 0.0049 0.0181 1.2213 0.8995 36 Cl :dzz 0.0001 0.0002 0.0017 -0.0080 -0.0183 1.2533 2.6028 37 Cl :fxxz 0.0002 0.0010 0.0012 -0.0011 -0.0024 0.0245 0.0085 38 Cl :fyyz 0.0002 0.0010 0.0012 -0.0011 -0.0024 0.0245 0.0085 39 Cl :fzzz 0.0002 0.0013 0.0020 0.0033 0.0008 -0.0254 -0.0728 40 Cl :fxxz 0.0001 0.0013 0.0023 0.0079 0.0118 0.3256 -0.1564 41 Cl :fyyz 0.0001 0.0013 0.0023 0.0079 0.0118 0.3256 -0.1564 42 Cl :fzzz 0.0000 0.0013 0.0026 0.0114 0.0164 0.2717 -0.3825 43 Cl :g500 0.0000 -0.0009 -0.0008 0.0041 0.0053 0.0108 0.0047 44 Cl :g500 0.0001 -0.0019 -0.0016 0.0082 0.0107 0.0216 0.0095 45 Cl :g500 0.0000 -0.0002 0.0007 -0.0056 -0.0072 -0.0037 -0.0551 46 Cl :g500 0.0000 -0.0009 -0.0008 0.0041 0.0053 0.0108 0.0047 47 Cl :g500 0.0000 -0.0002 0.0007 -0.0056 -0.0072 -0.0037 -0.0551 48 Cl :g500 0.0000 0.0007 0.0014 -0.0111 -0.0136 -0.0030 -0.0385 Orbital 8 9 10 11 12 13 14 1 H :s 0.2160 -0.0000 -0.0845 0.8297 -1.0255 -1.1211 -0.9429 2 H :s -3.5291 -0.0000 -0.8827 -10.7236 -13.8490 -3.1426 -5.2967 3 H :s -10.3532 -0.0000 10.5993 -54.0315 -51.1872 0.4572 -50.6952 4 H :s 4.8690 -0.0000 6.7302 -0.4529 3.2738 1.0905 -5.3315 5 H :pz 0.1270 -0.0000 0.3096 0.5636 0.6093 0.5813 0.0440 6 H :pz -1.7217 0.0000 -1.8168 -4.5769 -6.7256 -1.5421 -0.8064 7 H :pz -2.8638 -0.0000 3.1850 -8.4185 -12.3871 4.0491 -14.0087 8 H :dxx 0.0010 -0.0026 0.0054 0.0237 0.0061 -0.0143 -0.0113 9 H :dyy 0.0010 0.0026 0.0054 0.0237 0.0061 -0.0143 -0.0113 10 H :dzz -0.0402 0.0000 -0.0047 -0.0119 -0.1129 -0.0361 -0.0290 11 H :dxx -0.2135 0.0239 0.1521 -0.4820 -0.8827 -0.7347 -0.8198 12 H :dyy -0.2135 -0.0239 0.1521 -0.4820 -0.8827 -0.7347 -0.8198 13 H :dzz -0.4980 0.0000 0.1139 -0.4468 -1.8108 -0.1541 -1.2450 14 H :fxxz 0.0544 0.0026 0.1196 0.2299 0.2448 0.1969 -0.0026 15 H :fyyz 0.0544 -0.0026 0.1196 0.2299 0.2448 0.1969 -0.0026 16 H :fzzz 0.0431 -0.0000 0.1284 0.2627 0.2233 0.1903 -0.0271 17 Cl :s -0.0110 0.0000 -0.0090 0.0079 -0.0169 -0.0033 0.0260 18 Cl :s -0.1895 0.0000 -0.1518 0.1480 -0.3135 -0.0521 0.5295 19 Cl :s -0.3338 0.0000 -0.0939 0.4665 -1.2900 -0.0881 1.9438 20 Cl :s 5.1078 -0.0000 8.0210 -6.0850 8.7867 -0.7308 -19.9035 21 Cl :s 12.6739 0.0000 -10.6828 51.6690 48.0292 1.1680 66.5599 22 Cl :s -22.6967 0.0000 -24.5776 3.8932 -24.2318 -1.7639 28.0714 23 Cl :pz -0.0624 -0.0000 -0.3028 -0.4325 -0.2332 -0.4429 0.1987 24 Cl :pz -0.0317 -0.0000 -1.3044 -1.8488 -1.1635 -1.2548 0.4547 25 Cl :pz -1.2028 0.0000 1.3552 0.4550 -4.0808 6.9312 -2.7077 26 Cl :pz -6.1753 -0.0000 -0.7712 -33.4539 -29.6068 -22.8147 -19.9427 27 Cl :pz 1.6608 0.0000 4.0206 -2.1581 0.3090 1.5462 -4.0338 28 Cl :dxx 0.0555 -0.0714 0.1645 -0.1659 0.1814 0.0081 -0.2293 29 Cl :dyy 0.0555 0.0714 0.1645 -0.1659 0.1814 0.0081 -0.2293 30 Cl :dzz 0.2517 -0.0000 -0.0246 0.0935 0.1816 0.1715 -0.3664 31 Cl :dxx 0.4880 -0.0538 0.9508 -1.2041 0.2662 0.1284 -3.0464 32 Cl :dyy 0.4880 0.0538 0.9508 -1.2041 0.2662 0.1284 -3.0464 33 Cl :dzz 1.0854 -0.0000 1.8381 1.1605 3.4172 -0.6786 -2.8228 34 Cl :dxx 3.2723 -0.4888 2.8968 0.8896 5.9945 -0.3617 -3.3545 35 Cl :dyy 3.2723 0.4888 2.8968 0.8896 5.9945 -0.3617 -3.3545 36 Cl :dzz 4.4170 0.0000 1.2838 6.9849 11.0435 2.4360 1.7841 37 Cl :fxxz 0.0391 0.0035 0.0449 0.1018 0.1065 0.0581 -0.0379 38 Cl :fyyz 0.0391 -0.0035 0.0449 0.1018 0.1065 0.0581 -0.0379 39 Cl :fzzz -0.0238 -0.0000 -0.0337 -0.1578 -0.1085 0.1180 0.0292 40 Cl :fxxz 0.2019 0.0208 0.6127 1.5264 0.8544 2.4331 -0.3211 41 Cl :fyyz 0.2019 -0.0208 0.6127 1.5264 0.8544 2.4331 -0.3211 42 Cl :fzzz 0.0497 0.0000 0.6701 0.6010 0.1531 1.9261 -0.6709 43 Cl :g500 0.0221 0.0077 0.0461 -0.0473 0.0500 -0.0129 -0.0853 44 Cl :g500 0.0442 -0.0000 0.0923 -0.0946 0.1000 -0.0259 -0.1706 45 Cl :g500 0.0566 0.0014 0.0204 -0.1233 0.0227 0.0944 -0.1369 46 Cl :g500 0.0221 -0.0077 0.0461 -0.0473 0.0500 -0.0129 -0.0853 47 Cl :g500 0.0566 -0.0014 0.0204 -0.1233 0.0227 0.0944 -0.1369 48 Cl :g500 0.0450 0.0000 -0.0154 0.0189 0.0147 0.1294 -0.0656 Orbital 15 11 H :dxx 0.1111 12 H :dyy -0.1111 14 H :fxxz 0.0139 15 H :fyyz -0.0139 28 Cl :dxx 0.4521 29 Cl :dyy -0.4521 31 Cl :dxx -0.8268 32 Cl :dyy 0.8268 34 Cl :dxx -0.5256 35 Cl :dyy 0.5256 40 Cl :fxxz 0.0848 41 Cl :fyyz -0.0848 43 Cl :g500 0.1484 45 Cl :g500 0.1295 46 Cl :g500 -0.1484 47 Cl :g500 -0.1295 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px -0.0012 -0.0187 -0.2695 -0.2847 0.0312 0.8323 0.6687 2 H :px 0.0005 0.0126 1.2483 0.6750 1.4601 -4.3557 -1.7600 3 H :px -0.0001 -0.0234 0.1110 -0.9081 7.1450 -2.2289 0.9540 4 H :dxz -0.0009 -0.0037 -0.0011 -0.0176 0.0761 -0.0235 0.0431 5 H :dxz -0.0002 -0.0013 0.2033 -0.2067 1.2773 -0.9210 0.5940 6 H :fxxx 0.0000 -0.0029 -0.0948 -0.1038 0.0068 0.3025 0.2636 7 H :fxyy 0.0000 -0.0029 -0.0948 -0.1038 0.0068 0.3025 0.2636 8 H :fxzz -0.0004 -0.0036 -0.0944 -0.1162 0.1016 0.2809 0.3086 9 Cl :px -0.9802 0.0066 -0.9437 0.1870 -0.0880 2.4393 -0.3262 10 Cl :px 0.0654 -0.9684 -3.7187 0.7106 -0.4572 7.6728 -1.0320 11 Cl :px -0.0372 -0.0115 4.5243 -0.6832 -0.7463 -12.8926 1.5186 12 Cl :px -0.0405 0.0269 -9.0132 2.0158 -6.0470 28.4680 -4.8256 13 Cl :px -0.0142 -0.0102 3.0737 -0.2693 -0.4332 -4.0536 0.4664 14 Cl :dxz 0.0065 0.0212 0.0460 0.1872 0.0702 -0.0139 0.7525 15 Cl :dxz -0.0199 -0.0323 0.1582 -0.3928 1.7942 -1.1062 -0.2838 16 Cl :dxz 0.0004 0.0099 0.0966 0.5951 3.5105 -1.2330 -0.8407 17 Cl :fxxx 0.0019 0.0002 0.0284 -0.0105 0.0286 -0.0987 0.0455 18 Cl :fxyy 0.0019 0.0002 0.0284 -0.0105 0.0286 -0.0987 0.0455 19 Cl :fxzz 0.0017 -0.0014 -0.0131 0.0407 -0.1720 0.0573 -0.1278 20 Cl :fxxx 0.0012 -0.0017 1.1394 -0.2096 0.2489 -3.5419 0.6004 21 Cl :fxyy 0.0012 -0.0017 1.1394 -0.2096 0.2489 -3.5419 0.6004 22 Cl :fxzz 0.0011 -0.0063 1.0322 -0.1641 -0.4721 -3.0071 0.5009 23 Cl :g500 0.0020 0.0046 0.0129 0.0246 -0.0781 0.0128 0.1815 24 Cl :g500 0.0020 0.0046 0.0129 0.0246 -0.0781 0.0128 0.1815 25 Cl :g500 0.0020 0.0045 0.0313 0.0098 0.0152 -0.0669 0.2241 Orbital 8 9 10 11 12 1 H :px 0.0000 -0.9266 0.2017 -1.5043 -0.1512 2 H :px -0.0000 6.0445 -0.3940 4.1141 -4.6101 3 H :px -0.0000 6.6282 0.2244 -3.2232 -3.7472 4 H :dxz 0.0000 0.0931 0.0566 -0.1003 -0.2009 5 H :dxz -0.0000 1.6038 0.4044 -2.4213 -2.4240 6 H :fxxx -0.0024 -0.3148 0.0584 -0.5235 -0.0984 7 H :fxyy 0.0072 -0.3148 0.0584 -0.5235 -0.0984 8 H :fxzz 0.0000 -0.2624 0.1299 -0.7507 -0.2099 9 Cl :px 0.0000 0.6921 0.8882 0.5660 -1.0592 10 Cl :px 0.0000 2.3828 4.2465 2.0982 -3.4031 11 Cl :px -0.0000 -2.6741 -11.4511 -1.9886 6.0142 12 Cl :px 0.0000 -7.9083 30.2083 10.8376 2.2281 13 Cl :px -0.0000 -0.8475 -2.6308 -0.7391 1.0776 14 Cl :dxz -0.0000 -0.0327 -0.0302 0.5635 0.0823 15 Cl :dxz 0.0000 2.4150 0.5999 -3.6471 -3.0703 16 Cl :dxz -0.0000 3.4930 -0.0536 -0.6855 -1.0747 17 Cl :fxxx -0.0209 0.0471 -0.1616 -0.1253 -0.0063 18 Cl :fxyy 0.0628 0.0471 -0.1616 -0.1253 -0.0063 19 Cl :fxzz 0.0000 -0.2346 -0.2441 0.3067 0.2640 20 Cl :fxxx 0.2169 0.5306 -4.1222 -1.2210 0.0811 21 Cl :fxyy -0.6508 0.5306 -4.1222 -1.2210 0.0811 22 Cl :fxzz -0.0000 -1.6630 -4.0151 -1.6038 1.4607 23 Cl :g500 -0.0026 -0.0815 -0.0443 0.3167 -0.0766 24 Cl :g500 0.0078 -0.0815 -0.0443 0.3167 -0.0766 25 Cl :g500 -0.0000 0.1062 -0.0392 0.2664 -0.2913 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py -0.0012 -0.0187 -0.2695 -0.2847 0.0312 0.8323 0.6687 2 H :py 0.0005 0.0126 1.2483 0.6750 1.4601 -4.3557 -1.7600 3 H :py -0.0001 -0.0234 0.1110 -0.9081 7.1450 -2.2289 0.9540 4 H :dyz -0.0009 -0.0037 -0.0011 -0.0176 0.0761 -0.0235 0.0431 5 H :dyz -0.0002 -0.0013 0.2033 -0.2067 1.2773 -0.9210 0.5940 6 H :fxxy 0.0000 -0.0029 -0.0948 -0.1038 0.0068 0.3025 0.2636 7 H :fyyy 0.0000 -0.0029 -0.0948 -0.1038 0.0068 0.3025 0.2636 8 H :fyzz -0.0004 -0.0036 -0.0944 -0.1162 0.1016 0.2809 0.3086 9 Cl :py -0.9802 0.0066 -0.9437 0.1870 -0.0880 2.4393 -0.3262 10 Cl :py 0.0654 -0.9684 -3.7187 0.7106 -0.4572 7.6728 -1.0320 11 Cl :py -0.0372 -0.0115 4.5243 -0.6832 -0.7463 -12.8926 1.5186 12 Cl :py -0.0405 0.0269 -9.0132 2.0158 -6.0470 28.4680 -4.8256 13 Cl :py -0.0142 -0.0102 3.0737 -0.2693 -0.4332 -4.0536 0.4664 14 Cl :dyz 0.0065 0.0212 0.0460 0.1872 0.0702 -0.0139 0.7525 15 Cl :dyz -0.0199 -0.0323 0.1582 -0.3928 1.7942 -1.1062 -0.2838 16 Cl :dyz 0.0004 0.0099 0.0966 0.5951 3.5105 -1.2330 -0.8407 17 Cl :fxxy 0.0019 0.0002 0.0284 -0.0105 0.0286 -0.0987 0.0455 18 Cl :fyyy 0.0019 0.0002 0.0284 -0.0105 0.0286 -0.0987 0.0455 19 Cl :fyzz 0.0017 -0.0014 -0.0131 0.0407 -0.1720 0.0573 -0.1278 20 Cl :fxxy 0.0012 -0.0017 1.1394 -0.2096 0.2489 -3.5419 0.6004 21 Cl :fyyy 0.0012 -0.0017 1.1394 -0.2096 0.2489 -3.5419 0.6004 22 Cl :fyzz 0.0011 -0.0063 1.0322 -0.1641 -0.4721 -3.0071 0.5009 23 Cl :g500 0.0020 0.0046 0.0129 0.0246 -0.0781 0.0128 0.1815 24 Cl :g500 0.0020 0.0046 0.0129 0.0246 -0.0781 0.0128 0.1815 25 Cl :g500 0.0020 0.0045 0.0313 0.0098 0.0152 -0.0669 0.2241 Orbital 8 9 10 11 12 1 H :py 0.0000 -0.9266 0.2017 -1.5043 -0.1512 2 H :py -0.0000 6.0445 -0.3940 4.1141 -4.6101 3 H :py 0.0000 6.6282 0.2244 -3.2232 -3.7472 4 H :dyz 0.0000 0.0931 0.0566 -0.1003 -0.2009 5 H :dyz -0.0000 1.6038 0.4044 -2.4213 -2.4240 6 H :fxxy 0.0072 -0.3148 0.0584 -0.5235 -0.0984 7 H :fyyy -0.0024 -0.3148 0.0584 -0.5235 -0.0984 8 H :fyzz 0.0000 -0.2624 0.1299 -0.7507 -0.2099 9 Cl :py 0.0000 0.6921 0.8882 0.5660 -1.0592 10 Cl :py 0.0000 2.3828 4.2465 2.0982 -3.4031 11 Cl :py -0.0000 -2.6741 -11.4511 -1.9886 6.0142 12 Cl :py -0.0000 -7.9083 30.2083 10.8376 2.2281 13 Cl :py -0.0000 -0.8475 -2.6308 -0.7391 1.0776 14 Cl :dyz 0.0000 -0.0327 -0.0302 0.5635 0.0823 15 Cl :dyz -0.0000 2.4150 0.5999 -3.6471 -3.0703 16 Cl :dyz 0.0000 3.4930 -0.0536 -0.6855 -1.0747 17 Cl :fxxy 0.0628 0.0471 -0.1616 -0.1253 -0.0063 18 Cl :fyyy -0.0209 0.0471 -0.1616 -0.1253 -0.0063 19 Cl :fyzz 0.0000 -0.2346 -0.2441 0.3067 0.2640 20 Cl :fxxy -0.6508 0.5306 -4.1222 -1.2210 0.0811 21 Cl :fyyy 0.2169 0.5306 -4.1222 -1.2210 0.0811 22 Cl :fyzz 0.0000 -1.6630 -4.0151 -1.6038 1.4607 23 Cl :g500 0.0078 -0.0815 -0.0443 0.3167 -0.0766 24 Cl :g500 -0.0026 -0.0815 -0.0443 0.3167 -0.0766 25 Cl :g500 -0.0000 0.1062 -0.0392 0.2664 -0.2913 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :dxy 0.0052 0.0058 0.0105 -0.0805 0.0000 0.0058 -0.0870 2 H :dxy -0.0479 -0.2221 -0.3300 2.6993 0.0000 0.1166 -0.5591 3 H :fxyz -0.0051 -0.0277 -0.0268 0.2736 0.0000 0.0307 -0.0795 4 Cl :dxy 0.1427 -0.9042 0.0724 -0.2581 0.0000 -0.3646 -0.0084 5 Cl :dxy 0.1076 1.6535 -0.0485 -0.6027 -0.0000 -2.5288 0.0757 6 Cl :dxy 0.9777 1.0512 -0.0273 -0.3433 0.0000 -0.6133 0.0106 7 Cl :fxyz -0.0071 -0.0178 0.0615 0.2771 0.0000 0.0758 0.9543 8 Cl :fxyz -0.0415 -0.1696 -1.2264 1.3541 -0.0000 0.0282 -0.8714 9 Cl :g500 -0.0154 -0.2968 0.0203 -0.0424 -0.2887 0.4510 -0.0345 10 Cl :g500 -0.0154 -0.2968 0.0203 -0.0424 0.2887 0.4510 -0.0345 11 Cl :g500 -0.0029 -0.2590 0.0901 -0.3213 0.0000 0.2604 0.4889 Orbital 8 9 10 1 H :dxy 0.1211 -0.5338 0.1503 2 H :dxy 2.3294 2.2580 0.3639 3 H :fxyz 0.3860 1.5620 0.2456 4 Cl :dxy 0.0745 0.4428 -7.3323 5 Cl :dxy -0.8218 -4.2011 25.2033 6 Cl :dxy -0.1482 -0.1326 -0.3503 7 Cl :fxyz 1.1434 0.9123 0.2568 8 Cl :fxyz 0.7642 0.7078 0.1144 9 Cl :g500 0.0821 0.3464 -2.5801 10 Cl :g500 0.0821 0.3464 -2.5801 11 Cl :g500 -1.0941 -0.0277 -2.7207 Total CPU time used in SIRIUS : 1.77 seconds Total wall time used in SIRIUS : 0.52 seconds Date and time (Linux) : Wed Jan 22 18:03:27 2020 Host name : nazare095.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8006 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5797 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0628 Freezing HF-orbital 49 of symmetry 2 and with orbital energy -8.0309 Freezing HF-orbital 74 of symmetry 3 and with orbital energy -8.0309 In total frozen-core per symmetry-class: 3 1 1 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 132 Number of t2 amplitudes : 21224 Total number of amplitudes in ccsd : 21356 Iter. 1: Coupled cluster MP2 energy : -459.5573191799927599 Iter. 1: Coupled cluster CC2 energy : -459.5572974345317903 Iter. 2: Coupled cluster CC2 energy : -459.5578028373573716 Iter. 3: Coupled cluster CC2 energy : -459.5578672784897662 Iter. 4: Coupled cluster CC2 energy : -459.5578620087136983 Iter. 5: Coupled cluster CC2 energy : -459.5578618101283155 Iter. 6: Coupled cluster CC2 energy : -459.5578620110761108 Iter. 7: Coupled cluster CC2 energy : -459.5578619998096883 Iter. 8: Coupled cluster CC2 energy : -459.5578619984992770 CC2 energy converged to within 0.10D-07 is -459.557861998499 Final 2-norm of the CC vector function: 4.64879629D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.3324024240 Total MP2 energy: -459.5573191800 Total CC2 energy: -459.5578619985 +--------------------------------------------+ ! 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: 21356 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 87 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no. 44 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5256281904 14.3030706413 2 0.5676644089 15.4469343327 3 0.5743608241 15.6291530599 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.032233808073101 @@ 1 2 -458.990197589605145 @@ 1 3 -458.983501174394121 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6962 % Double Excitation Contribution : 2.3038 % ||T1||/||T2|| : 6.5120 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 | 87 | | -0.693727 | | 3 3 | 1 1 | 110 | | 0.693727 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.047649 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.047649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.197683 Printed all double excitations greater than 0.030356 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0193 % Double Excitation Contribution : 2.9807 % ||T1||/||T2|| : 5.7052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | -0.490178 | | 1 1 | 2 2 | 45 | | -0.213101 | | 2 2 | 1 1 | 87 | | 0.570002 | | 3 3 | 1 1 | 110 | | 0.570002 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.041763 | | 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.064636 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.041763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.196997 Printed all double excitations greater than 0.034529 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6546 % Double Excitation Contribution : 4.3454 % ||T1||/||T2|| : 4.6918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.831819 | | 2 2 | 1 1 | 87 | | 0.327333 | | 3 3 | 1 1 | 110 | | 0.327333 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.052171 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.052171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.195606 Printed all double excitations greater than 0.041691 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 42580 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 87 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no. 44 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4922492720 13.3947840668 2 0.5135819184 13.9752749038 3 0.5251135440 14.2890663998 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.065612726524989 @@ 1 2 -459.044280080138776 @@ 1 3 -459.032748454492719 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4330 % Double Excitation Contribution (+/-): 0.2304 % / 0.3366 % ||T1||/||T2|| : 13.2423 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 | 87 | | 0.667017 | | 3 3 | 1 1 | 110 | | 0.667017 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.028653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.199432 Printed all double excitations greater than 0.015060 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2564 % Double Excitation Contribution (+/-): 0.1820 % / 0.5616 % ||T1||/||T2|| : 11.5536 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 | 87 | | 0.692572 | | 3 3 | 1 1 | 110 | | -0.692572 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.036007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.199255 Printed all double excitations greater than 0.017246 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4824 % Double Excitation Contribution (+/-): 0.1524 % / 0.3652 % ||T1||/||T2|| : 13.8634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 1 | 88 | | -0.661337 | | 3 3 | 2 1 | 111 | | -0.661337 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | -0.003140 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | 0.004628 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.003421 | | 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | 0.003277 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (+) 3832 | 0.004587 | | 2 1 2 1 | 2 5 1 1 | 88 5 | (-) 3833 | -0.005830 | | 2 1 2 1 | 2 9 1 1 | 88 9 | (-) 3837 | -0.003192 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.004508 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | 0.003365 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | -0.002970 | | 2 1 2 1 | 1 2 1 2 | 87 45 | (-) 3786 | -0.003000 | | 2 1 2 1 | 2 2 1 2 | 88 45 | (-) 3873 | 0.006320 | | 2 1 2 1 | 5 2 1 2 | 91 45 | (+) 4140 | 0.003252 | | 2 1 2 1 | 5 2 1 2 | 91 45 | (-) 4140 | -0.002976 | | 2 1 2 1 | 1 3 1 2 | 87 46 | (-) 3787 | 0.002900 | | 2 1 2 1 | 2 3 1 2 | 88 46 | (+) 3874 | -0.003800 | | 2 1 2 1 | 2 3 1 2 | 88 46 | (-) 3874 | -0.003027 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | 0.003736 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | -0.003987 | | 2 1 2 1 | 7 3 1 2 | 93 46 | (+) 4324 | -0.003343 | | 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | 0.004314 | | 2 1 2 1 | 2 4 1 2 | 88 47 | (+) 3875 | -0.002997 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | -0.003224 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (-) 3964 | 0.004316 | | 2 1 2 1 | 7 5 1 2 | 93 48 | (-) 4326 | -0.003535 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | -0.003985 | | 2 1 2 1 | 2 8 1 2 | 88 51 | (-) 3879 | 0.002910 | | 2 1 2 1 | 5 8 1 2 | 91 51 | (+) 4146 | 0.003273 | | 2 1 2 1 | 2 11 1 2 | 88 54 | (+) 3882 | 0.003005 | | 2 1 2 1 | 2 12 1 2 | 88 55 | (+) 3883 | -0.003046 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | -0.003140 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | 0.004628 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.003421 | | 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | 0.003277 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (+) 6109 | -0.004587 | | 3 1 3 1 | 2 5 1 1 | 111 5 | (-) 6110 | -0.005830 | | 3 1 3 1 | 2 9 1 1 | 111 9 | (-) 6114 | -0.003192 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.004508 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | 0.003365 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | -0.002970 | | 3 1 3 1 | 1 2 1 2 | 110 45 | (-) 6040 | -0.003000 | | 3 1 3 1 | 2 2 1 2 | 111 45 | (-) 6150 | 0.006320 | | 3 1 3 1 | 5 2 1 2 | 114 45 | (+) 6486 | 0.003252 | | 3 1 3 1 | 5 2 1 2 | 114 45 | (-) 6486 | -0.002976 | | 3 1 3 1 | 1 3 1 2 | 110 46 | (-) 6041 | 0.002900 | | 3 1 3 1 | 2 3 1 2 | 111 46 | (+) 6151 | -0.003800 | | 3 1 3 1 | 2 3 1 2 | 111 46 | (-) 6151 | -0.003027 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | 0.003736 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | -0.003987 | | 3 1 3 1 | 7 3 1 2 | 116 46 | (+) 6716 | -0.003343 | | 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | 0.004314 | | 3 1 3 1 | 2 4 1 2 | 111 47 | (+) 6152 | 0.002997 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | -0.003224 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (-) 6264 | 0.004316 | | 3 1 3 1 | 7 5 1 2 | 116 48 | (-) 6718 | -0.003535 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | -0.003985 | | 3 1 3 1 | 2 8 1 2 | 111 51 | (-) 6156 | 0.002910 | | 3 1 3 1 | 5 8 1 2 | 114 51 | (+) 6492 | 0.003273 | | 3 1 3 1 | 2 11 1 2 | 111 54 | (+) 6159 | -0.003005 | | 3 1 3 1 | 2 12 1 2 | 111 55 | (+) 6160 | -0.003046 | | 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | 0.009833 | | 2 2 2 2 | 4 1 1 1 | 90 87 | (-) 4092 | 0.002927 | | 2 2 2 2 | 5 1 1 1 | 91 87 | (-) 4182 | -0.003294 | | 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | -0.004928 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.007475 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | -0.004550 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | 0.007144 | | 3 2 3 2 | 5 1 1 1 | 114 87 | (+) 6528 | 0.004735 | | 3 2 3 2 | 5 1 1 1 | 114 87 | (-) 6528 | -0.003009 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | -0.004550 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | -0.007144 | | 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | -0.006830 | | 3 2 3 2 | 4 2 1 1 | 113 88 | (+) 6416 | -0.003337 | | 3 2 3 2 | 4 2 1 1 | 113 88 | (-) 6416 | -0.003914 | | 3 2 3 2 | 7 2 1 1 | 116 88 | (+) 6758 | 0.004492 | | 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | -0.006830 | | 3 2 3 2 | 2 4 1 1 | 111 90 | (+) 6195 | -0.003337 | | 3 2 3 2 | 2 4 1 1 | 111 90 | (-) 6195 | 0.003914 | | 3 2 3 2 | 5 4 1 1 | 114 90 | (+) 6531 | 0.003663 | | 3 2 3 2 | 1 5 1 1 | 110 91 | (+) 6086 | 0.004735 | | 3 2 3 2 | 1 5 1 1 | 110 91 | (-) 6086 | 0.003009 | | 3 2 3 2 | 4 5 1 1 | 113 91 | (+) 6419 | 0.003663 | | 3 2 3 2 | 2 7 1 1 | 111 93 | (+) 6198 | 0.004492 | | 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | 0.009833 | | 3 3 3 3 | 4 1 1 1 | 113 110 | (-) 6438 | 0.002927 | | 3 3 3 3 | 5 1 1 1 | 114 110 | (-) 6551 | -0.003294 | | 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | -0.004928 | | 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 8780 | 0.003686 | | 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | -0.004023 | | 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | -0.004383 | | 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | 0.003157 | | 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | -0.004591 | | 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | -0.010489 | | 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | 0.003014 | | 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | 0.005011 | | 1 2 2 1 | 4 2 1 2 | 50 25 | (-) 10028 | 0.007612 | | 1 2 2 1 | 8 2 1 2 | 54 25 | (-) 10234 | 0.003301 | | 1 2 2 1 | 10 2 1 2 | 56 25 | (-) 10343 | -0.004523 | | 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | 0.006632 | | 1 2 2 1 | 13 2 1 2 | 59 25 | (-) 10514 | 0.003260 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (+) 12785 | 0.004587 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | 0.010489 | | 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | -0.005011 | | 4 2 3 1 | 1 2 1 2 | 90 25 | (+) 12808 | -0.002997 | | 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | -0.007612 | | 4 2 3 1 | 2 2 1 2 | 91 25 | (-) 12898 | 0.004523 | | 4 2 3 1 | 3 2 1 2 | 92 25 | (+) 12989 | -0.003005 | | 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | 0.006632 | | 1 1 2 2 | 11 4 1 1 | 57 50 | (-) 10424 | 0.003647 | | 4 1 3 2 | 2 4 1 1 | 91 50 | (+) 12923 | -0.002899 | | 4 1 3 2 | 3 4 1 1 | 92 50 | (+) 13014 | -0.010012 | | 4 1 3 2 | 1 10 1 1 | 90 56 | (+) 12839 | -0.002899 | | 4 1 3 2 | 3 10 1 1 | 92 56 | (+) 13020 | 0.003244 | | 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | 0.010012 | | 4 1 3 2 | 2 11 1 1 | 91 57 | (+) 12930 | -0.003244 | | 4 4 3 3 | 3 1 1 1 | 92 90 | (-) 13054 | -0.003647 | | 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 13830 | 0.003686 | | 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | -0.004023 | | 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | -0.004383 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (+) 14911 | 0.004587 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | 0.010489 | | 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | -0.005011 | | 4 3 2 1 | 1 2 1 2 | 47 25 | (+) 14934 | -0.002997 | | 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | -0.007612 | | 4 3 2 1 | 2 2 1 2 | 48 25 | (-) 14981 | 0.004523 | | 4 3 2 1 | 3 2 1 2 | 49 25 | (+) 15029 | -0.003005 | | 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | 0.006632 | | 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | 0.003157 | | 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | -0.004591 | | 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | 0.010489 | | 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | 0.003014 | | 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | -0.005011 | | 1 3 3 1 | 4 2 1 2 | 61 25 | (-) 15683 | -0.007612 | | 1 3 3 1 | 8 2 1 2 | 65 25 | (-) 15933 | 0.003301 | | 1 3 3 1 | 10 2 1 2 | 67 25 | (-) 16064 | 0.004523 | | 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | -0.006632 | | 1 3 3 1 | 13 2 1 2 | 70 25 | (-) 16268 | 0.003260 | | 4 4 2 2 | 3 1 1 1 | 49 47 | (-) 15051 | -0.003647 | | 1 1 3 3 | 11 4 1 1 | 68 61 | (-) 16167 | 0.003647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9370 Printed all single excitations greater than 0.199482 Printed all double excitations greater than 0.002878 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 47 Start vector guessed from diagonal ... selected element no. 48 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3794584337 10.3255892311 2 0.4565335830 12.4229107306 3 0.5161195742 14.0443280316 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.178403564801442 @@ 2 2 -459.101328415540536 @@ 2 3 -459.041742424309177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0183 % Double Excitation Contribution : 2.9817 % ||T1||/||T2|| : 5.7042 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 | 47 | | 0.962827 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.077192 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.057764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.196996 Printed all double excitations greater than 0.034535 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3499 % Double Excitation Contribution : 2.6501 % ||T1||/||T2|| : 6.0609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.870225 | | 1 2 | 3 1 | 49 | | -0.373898 | | 1 2 | 5 1 | 51 | | 0.197824 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.043775 | | 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.046300 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.054852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.197332 Printed all double excitations greater than 0.032558 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2292 % Double Excitation Contribution : 2.7708 % ||T1||/||T2|| : 5.9238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.430244 | | 1 2 | 3 1 | 49 | | 0.837855 | | 1 2 | 5 1 | 51 | | -0.209132 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.051473 | | 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.034450 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.039305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.197210 Printed all double excitations greater than 0.033291 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 47 Start vector guessed from diagonal ... selected element no. 48 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3687654733 10.0346189768 2 0.4251260695 11.5682688152 3 0.4998309284 13.6010914314 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.189096525217906 @@ 2 2 -459.132735928985539 @@ 2 3 -459.058031070148672 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1425 % Double Excitation Contribution (+/-): 0.2332 % / 0.6243 % ||T1||/||T2|| : 10.7526 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 | 47 | | 0.948084 | | 1 2 | 3 1 | 49 | | -0.267959 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.029477 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.021103 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.027828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.199141 Printed all double excitations greater than 0.018520 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3454 % Double Excitation Contribution (+/-): 0.1611 % / 0.4935 % ||T1||/||T2|| : 12.3191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.736606 | | 1 2 | 3 1 | 49 | | -0.531225 | | 1 2 | 5 1 | 51 | | 0.307401 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.016734 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.020765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.199344 Printed all double excitations greater than 0.016182 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1679 % Double Excitation Contribution (+/-): 0.2175 % / 0.6146 % ||T1||/||T2|| : 10.9167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.634464 | | 1 2 | 3 1 | 49 | | 0.710102 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.018627 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.021135 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.024106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.199166 Printed all double excitations greater than 0.018244 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 58 Start vector guessed from diagonal ... selected element no. 59 Start vector guessed from diagonal ... selected element no. 60 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3794584337 10.3255892311 2 0.4565335830 12.4229107306 3 0.5161195742 14.0443280316 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.178403564801386 @@ 3 2 -459.101328415540650 @@ 3 3 -459.041742424308836 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0183 % Double Excitation Contribution : 2.9817 % ||T1||/||T2|| : 5.7042 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 | 58 | | 0.962827 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.057764 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.077192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.196996 Printed all double excitations greater than 0.034535 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3499 % Double Excitation Contribution : 2.6501 % ||T1||/||T2|| : 6.0609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.870225 | | 1 3 | 3 1 | 60 | | -0.373898 | | 1 3 | 5 1 | 62 | | 0.197824 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.046300 | | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.043775 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.054852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.197332 Printed all double excitations greater than 0.032558 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2292 % Double Excitation Contribution : 2.7708 % ||T1||/||T2|| : 5.9238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.430244 | | 1 3 | 3 1 | 60 | | 0.837855 | | 1 3 | 5 1 | 62 | | -0.209132 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.039305 | | 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.034450 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.051473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.197210 Printed all double excitations greater than 0.033291 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 58 Start vector guessed from diagonal ... selected element no. 59 Start vector guessed from diagonal ... selected element no. 60 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3687654733 10.0346189768 2 0.4251260695 11.5682688152 3 0.4998309284 13.6010914314 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.189096525217849 @@ 3 2 -459.132735928985710 @@ 3 3 -459.058031070148616 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1425 % Double Excitation Contribution (+/-): 0.2332 % / 0.6243 % ||T1||/||T2|| : 10.7526 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 | 58 | | 0.948084 | | 1 3 | 3 1 | 60 | | -0.267959 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.027828 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.029477 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.021103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.199141 Printed all double excitations greater than 0.018520 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3454 % Double Excitation Contribution (+/-): 0.1611 % / 0.4935 % ||T1||/||T2|| : 12.3191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.736606 | | 1 3 | 3 1 | 60 | | -0.531225 | | 1 3 | 5 1 | 62 | | 0.307401 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.016734 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.020765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.199344 Printed all double excitations greater than 0.016182 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1679 % Double Excitation Contribution (+/-): 0.2175 % / 0.6146 % ||T1||/||T2|| : 10.9167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.634464 | | 1 3 | 3 1 | 60 | | 0.710102 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.021135 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.024106 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.018627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.199166 Printed all double excitations greater than 0.018244 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 19044 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5256283419 14.3030747639 2 0.5292015404 14.4003064394 3 0.5862128865 15.9516640836 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.032233656569190 @@ 4 2 -459.028660458133118 @@ 4 3 -458.971649111992690 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1971 % Double Excitation Contribution : 2.8029 % ||T1||/||T2|| : 5.8887 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 | 46 | | 0.691951 | | 3 2 | 1 1 | 23 | | 0.691954 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.044763 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.050285 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.044763 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.050285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.197177 Printed all double excitations greater than 0.033484 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3382 % Double Excitation Contribution : 2.6618 % ||T1||/||T2|| : 6.0472 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 | 46 | | 0.690688 | | 3 2 | 1 1 | 23 | | -0.690685 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.042046 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.042046 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.042047 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.042047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.197320 Printed all double excitations greater than 0.032630 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6955 % Double Excitation Contribution : 2.3045 % ||T1||/||T2|| : 6.5110 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 | 47 | | 0.691467 | | 3 2 | 2 1 | 24 | | -0.691441 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.007210 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | -0.007210 | | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.009326 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.008752 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.009327 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.008753 | | 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | -0.008289 | | 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.023025 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | 0.011727 | | 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | 0.010943 | | 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | -0.008446 | | 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | 0.011648 | | 4 2 2 1 | 4 2 1 2 | 50 25 | 2450 | 0.019099 | | 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.008039 | | 4 2 2 1 | 10 2 1 2 | 56 25 | 2456 | -0.009471 | | 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | 0.013867 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.023025 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.010943 | | 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | -0.019099 | | 1 2 3 1 | 34 2 1 2 | 91 25 | 2491 | 0.009471 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.013868 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.023025 | | 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | 0.019101 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.010944 | | 3 1 1 2 | 2 2 2 1 | 25 48 | 4725 | -0.009471 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.013868 | | 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | 0.008447 | | 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | 0.008289 | | 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | -0.011649 | | 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | -0.023025 | | 3 1 1 2 | 2 15 2 1 | 25 61 | 6025 | 0.019101 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.011727 | | 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | 0.008040 | | 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | 0.010944 | | 3 1 1 2 | 2 21 2 1 | 25 67 | 6625 | -0.009471 | | 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | 0.013868 | | 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.006311 | | 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.008731 | | 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | 0.012868 | | 4 1 2 2 | 3 3 1 1 | 49 49 | 4849 | -0.006221 | | 4 1 2 2 | 4 12 1 1 | 50 58 | 5750 | 0.006312 | | 4 1 2 2 | 4 14 1 1 | 50 60 | 5950 | -0.008733 | | 4 1 2 2 | 11 14 1 1 | 57 60 | 5957 | 0.006221 | | 4 1 2 2 | 1 15 1 1 | 47 61 | 6047 | 0.006312 | | 4 1 2 2 | 3 15 1 1 | 49 61 | 6049 | -0.008732 | | 4 1 2 2 | 8 15 1 1 | 54 61 | 6054 | 0.012868 | | 4 1 2 2 | 11 15 1 1 | 57 61 | 6057 | -0.007806 | | 4 1 2 2 | 4 19 1 1 | 50 65 | 6450 | 0.012868 | | 4 1 2 2 | 3 22 1 1 | 49 68 | 6749 | 0.006221 | | 4 1 2 2 | 4 22 1 1 | 50 68 | 6750 | 0.007806 | | 4 1 2 2 | 4 24 1 1 | 50 70 | 6950 | 0.007634 | | 1 1 3 2 | 2 1 1 1 | 59 47 | 4659 | 0.007634 | | 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | -0.007806 | | 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | 0.007806 | | 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.006312 | | 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.008734 | | 1 1 3 2 | 35 14 1 1 | 92 60 | 5992 | 0.006221 | | 1 1 3 2 | 2 15 1 1 | 59 61 | 6059 | 0.007634 | | 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | -0.012869 | | 1 1 3 2 | 33 24 1 1 | 90 70 | 6990 | -0.007634 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.011890 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.007080 | | 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | -0.010223 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.007636 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | -0.012774 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.009266 | | 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | 0.008069 | | 4 1 1 1 | 9 5 2 2 | 20 48 | 13216 | -0.009436 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.016356 | | 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.008003 | | 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.011408 | | 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | 0.009159 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | -0.013028 | | 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | -0.008195 | | 4 1 1 1 | 4 13 1 2 | 4 56 | 13744 | 0.007336 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.011891 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.007080 | | 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | 0.011509 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.007609 | | 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.011508 | | 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | 0.008954 | | 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | 0.007608 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | -0.013028 | | 3 1 2 1 | 22 13 1 2 | 44 56 | 13784 | 0.007321 | | 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | -0.011508 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.007608 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.011891 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | 0.010705 | | 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | 0.006559 | | 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | 0.007080 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | -0.021330 | | 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | -0.011025 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.011357 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | 0.013028 | | 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | -0.010779 | | 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | 0.010022 | | 2 1 3 1 | 9 9 1 2 | 54 52 | 13522 | 0.008122 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | 0.013028 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.011798 | | 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | -0.008954 | | 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | 0.007609 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.011798 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.011891 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.010705 | | 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | -0.006559 | | 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | 0.007080 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | 0.012775 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.009266 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | 0.013029 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.016357 | | 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.011408 | | 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | -0.009160 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | 0.013029 | | 3 2 2 2 | 21 15 1 1 | 43 101 | 16843 | -0.007322 | | 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | 0.010224 | | 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.011509 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | 0.021331 | | 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | 0.011025 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.011357 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | -0.013029 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.007637 | | 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | -0.008069 | | 2 2 3 2 | 19 6 1 1 | 64 92 | 16252 | 0.009436 | | 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | 0.010779 | | 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.008003 | | 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | -0.010022 | | 2 2 3 2 | 8 11 1 1 | 53 97 | 16581 | -0.008122 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | -0.013028 | | 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | 0.008195 | | 2 2 3 2 | 3 14 1 1 | 48 100 | 16780 | -0.007336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.197682 Printed all double excitations greater than 0.006072 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 38020 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5135821721 13.9752818092 2 0.5303994387 14.4329029124 3 0.5581261873 15.1873861200 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.044279826368438 @@ 4 2 -459.027462559756202 @@ 4 3 -458.999735811209121 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2564 % Double Excitation Contribution (+/-): 0.1820 % / 0.5616 % ||T1||/||T2|| : 11.5537 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 | 46 | | 0.692570 | | 3 2 | 1 1 | 23 | | 0.692571 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.019367 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.019367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.199255 Printed all double excitations greater than 0.017246 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1442 % Double Excitation Contribution (+/-): 0.1926 % / 0.6633 % ||T1||/||T2|| : 10.7631 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 | 46 | | 0.697985 | | 3 2 | 1 1 | 23 | | -0.697981 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.024082 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.024083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199142 Printed all double excitations greater than 0.018502 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4674 % Double Excitation Contribution (+/-): 0.1191 % / 0.4134 % ||T1||/||T2|| : 13.6661 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 | 47 | | 0.689937 | | 3 2 | 2 1 | 24 | | 0.689918 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003652 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.003652 | | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.004581 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.004276 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.004582 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.004276 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.003048 | | 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | -0.004290 | | 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | -0.006212 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.002990 | | 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.004002 | | 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | 0.005201 | | 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | 0.003395 | | 4 2 2 1 | 11 2 1 2 | 57 25 | (-) 2457 | -0.003364 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.004206 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.010708 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.005250 | | 1 2 3 1 | 2 2 1 2 | 59 25 | (-) 2459 | 0.003308 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | 0.004192 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | -0.008099 | | 1 2 3 1 | 34 2 1 2 | 91 25 | (-) 2491 | 0.004473 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.006128 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.004206 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.010708 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | 0.004192 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | 0.008100 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.005250 | | 3 1 1 2 | 2 2 2 1 | 25 48 | (-) 4725 | -0.004473 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.006128 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.003048 | | 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | 0.004290 | | 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | -0.006213 | | 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | 0.005201 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.002990 | | 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | -0.003395 | | 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.004003 | | 3 1 1 2 | 2 22 2 1 | 25 68 | (-) 6725 | -0.003364 | | 3 1 1 2 | 2 24 2 1 | 25 70 | (-) 6925 | -0.003308 | | 4 1 2 2 | 8 1 1 1 | 54 47 | (-) 4654 | -0.003245 | | 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | 0.005013 | | 4 1 2 2 | 4 3 1 1 | 50 49 | (-) 4850 | -0.004801 | | 4 1 2 2 | 4 12 1 1 | 50 58 | (-) 5750 | -0.003414 | | 4 1 2 2 | 4 14 1 1 | 50 60 | (-) 5950 | 0.004633 | | 4 1 2 2 | 11 14 1 1 | 57 60 | (-) 5957 | -0.003033 | | 4 1 2 2 | 1 15 1 1 | 47 61 | (+) 6047 | -0.004197 | | 4 1 2 2 | 1 15 1 1 | 47 61 | (-) 6047 | -0.003414 | | 4 1 2 2 | 3 15 1 1 | 49 61 | (+) 6049 | 0.004759 | | 4 1 2 2 | 3 15 1 1 | 49 61 | (-) 6049 | 0.004632 | | 4 1 2 2 | 8 15 1 1 | 54 61 | (-) 6054 | -0.006198 | | 4 1 2 2 | 11 15 1 1 | 57 61 | (-) 6057 | 0.003806 | | 4 1 2 2 | 4 19 1 1 | 50 65 | (+) 6450 | 0.006355 | | 4 1 2 2 | 4 19 1 1 | 50 65 | (-) 6450 | -0.006198 | | 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | 0.004766 | | 4 1 2 2 | 3 22 1 1 | 49 68 | (-) 6749 | -0.003033 | | 4 1 2 2 | 4 22 1 1 | 50 68 | (-) 6750 | -0.003806 | | 4 1 2 2 | 5 22 1 1 | 51 68 | (+) 6751 | -0.004045 | | 4 1 2 2 | 4 24 1 1 | 50 70 | (+) 6950 | 0.003225 | | 4 1 2 2 | 4 24 1 1 | 50 70 | (-) 6950 | -0.003817 | | 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | -0.003595 | | 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | 0.003594 | | 1 1 3 2 | 2 15 1 1 | 59 61 | (-) 6059 | -0.003817 | | 1 1 3 2 | 35 15 1 1 | 92 61 | (-) 6092 | -0.004802 | | 1 1 3 2 | 33 19 1 1 | 90 65 | (-) 6490 | 0.003245 | | 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | 0.005014 | | 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | 0.003102 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.004862 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | 0.004971 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.006098 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | -0.004116 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (+) 13149 | 0.003663 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.004490 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | -0.003300 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.003822 | | 4 1 1 1 | 9 5 2 2 | 20 48 | (+) 13216 | 0.002955 | | 4 1 1 1 | 9 5 2 2 | 20 48 | (-) 13216 | -0.004527 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | -0.006387 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | -0.003282 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.003827 | | 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.005609 | | 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | 0.004507 | | 4 1 1 1 | 2 13 1 2 | 2 56 | (+) 13742 | 0.003137 | | 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.003985 | | 4 1 1 1 | 4 13 1 2 | 4 56 | (-) 13744 | 0.003561 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.005602 | | 3 1 2 1 | 4 2 1 2 | 26 45 | (+) 13018 | 0.003603 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | 0.003366 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.005615 | | 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | 0.004374 | | 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | 0.003728 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | -0.006402 | | 3 1 2 1 | 2 4 1 2 | 24 47 | (+) 13152 | 0.003383 | | 3 1 2 1 | 22 13 1 2 | 44 56 | (-) 13784 | 0.003379 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.003380 | | 2 1 3 1 | 2 2 1 2 | 47 45 | (+) 13039 | -0.002930 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (+) 13040 | -0.005267 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.005841 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.005230 | | 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | 0.003204 | | 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.003495 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.010655 | | 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | -0.003931 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.005239 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | 0.004377 | | 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | -0.004949 | | 2 1 3 1 | 6 9 1 2 | 51 52 | (-) 13519 | 0.003989 | | 2 1 3 1 | 9 9 1 2 | 54 52 | (-) 13522 | 0.003256 | | 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | 0.004529 | | 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | 0.004373 | | 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | -0.003728 | | 4 2 1 2 | 9 15 2 1 | 20 101 | (+) 16820 | -0.003384 | | 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | 0.004530 | | 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | 0.003102 | | 3 2 2 2 | 1 4 1 1 | 23 90 | (+) 16075 | -0.002930 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (+) 16076 | 0.005267 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | 0.005841 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.005230 | | 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | 0.003204 | | 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.003495 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.005602 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.006099 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.004489 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | -0.006402 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | 0.004116 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | -0.006387 | | 3 2 2 2 | 10 9 1 1 | 32 95 | (+) 16424 | -0.003663 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (+) 16555 | -0.003604 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.005609 | | 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | 0.004508 | | 3 2 2 2 | 21 15 1 1 | 43 101 | (-) 16843 | 0.003380 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.003379 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.004863 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | 0.004971 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.003366 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | -0.005615 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.010656 | | 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | -0.003931 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.005239 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | 0.004377 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | -0.003300 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.003822 | | 2 2 3 2 | 19 6 1 1 | 64 92 | (+) 16252 | 0.002955 | | 2 2 3 2 | 19 6 1 1 | 64 92 | (-) 16252 | -0.004527 | | 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | -0.004949 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | -0.003282 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.003827 | | 2 2 3 2 | 5 11 1 1 | 50 97 | (-) 16578 | 0.003989 | | 2 2 3 2 | 8 11 1 1 | 53 97 | (-) 16581 | 0.003256 | | 2 2 3 2 | 1 14 1 1 | 46 100 | (+) 16778 | 0.003137 | | 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.003985 | | 2 2 3 2 | 3 14 1 1 | 48 100 | (-) 16780 | 0.003561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.199467 Printed all double excitations greater than 0.002919 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 132 Number of t2 amplitudes : 21224 Total number of amplitudes in ccsd : 21356 Iter. 1: Coupled cluster RSTAR energy : -459.5578619984992770 Iter. 1: Coupled cluster CCSD energy : -459.5716710128715476 Iter. 2: Coupled cluster CCSD energy : -459.5756893896682982 Iter. 3: Coupled cluster CCSD energy : -459.5756892378680050 Iter. 4: Coupled cluster CCSD energy : -459.5756727954474172 Iter. 5: Coupled cluster CCSD energy : -459.5756718583726865 Iter. 6: Coupled cluster CCSD energy : -459.5756717961200479 Iter. 7: Coupled cluster CCSD energy : -459.5756722287280809 Iter. 8: Coupled cluster CCSD energy : -459.5756722143187289 Iter. 9: Coupled cluster CCSD energy : -459.5756722098103637 CCSD energy converged to within 0.10D-07 is -459.575672209810 Final 2-norm of the CC vector function: 3.47841247D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.3324024240 Total RSTAR energy: -459.5578619985 Total CCSD energy: -459.5756722098 +--------------------------------------------+ ! 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: 21356 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 0.5226003788 14.2206796966 2 0.5641464116 15.3512047561 3 0.5689633188 15.4822794706 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.053071830981082 @@ 1 2 -459.011525798231503 @@ 1 3 -459.006708890962102 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7929 % Double Excitation Contribution : 3.2071 % ||T1||/||T2|| : 5.4937 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 | 87 | | -0.690239 | | 3 3 | 1 1 | 110 | | 0.690239 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.053926 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.053926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.196767 Printed all double excitations greater than 0.035817 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0359 % Double Excitation Contribution : 4.9641 % ||T1||/||T2|| : 4.3754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | -0.785650 | | 2 2 | 1 1 | 87 | | 0.356149 | | 3 3 | 1 1 | 110 | | 0.356149 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.047703 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.052823 | | 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | 0.046992 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.052823 | | 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | 0.046992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.194973 Printed all double excitations greater than 0.044561 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7250 % Double Excitation Contribution : 5.2750 % ||T1||/||T2|| : 4.2376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.536629 | | 1 1 | 2 2 | 45 | | -0.240916 | | 2 2 | 1 1 | 87 | | 0.539307 | | 3 3 | 1 1 | 110 | | 0.539307 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.060925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.194654 Printed all double excitations greater than 0.045935 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 42580 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 0.4910945049 13.3633612553 2 0.5115802351 13.9208063309 3 0.5222135650 14.2101539581 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.084577704943342 @@ 1 2 -459.064091974731809 @@ 1 3 -459.053458644764589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2823 % Double Excitation Contribution (+/-): 0.2720 % / 0.4457 % ||T1||/||T2|| : 11.7613 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 | 87 | | 0.664077 | | 3 3 | 1 1 | 110 | | 0.664077 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.031899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9397 Printed all single excitations greater than 0.199281 Printed all double excitations greater than 0.016944 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0566 % Double Excitation Contribution (+/-): 0.1698 % / 0.7736 % ||T1||/||T2|| : 10.2470 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 | 87 | | 0.690841 | | 3 3 | 1 1 | 110 | | -0.690841 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.040048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.199054 Printed all double excitations greater than 0.019426 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2775 % Double Excitation Contribution (+/-): 0.1676 % / 0.5549 % ||T1||/||T2|| : 11.7222 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 1 | 88 | | -0.657344 | | 3 3 | 2 1 | 111 | | -0.657344 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | -0.003859 | | 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.003431 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | 0.004284 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.004760 | | 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | 0.004225 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (+) 3832 | 0.004376 | | 2 1 2 1 | 2 5 1 1 | 88 5 | (-) 3833 | -0.007323 | | 2 1 2 1 | 2 9 1 1 | 88 9 | (-) 3837 | -0.004004 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.005246 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | 0.004246 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | -0.003754 | | 2 1 2 1 | 2 2 1 2 | 88 45 | (-) 3873 | 0.007742 | | 2 1 2 1 | 5 2 1 2 | 91 45 | (+) 4140 | 0.003402 | | 2 1 2 1 | 1 3 1 2 | 87 46 | (-) 3787 | 0.003565 | | 2 1 2 1 | 2 3 1 2 | 88 46 | (-) 3874 | -0.005745 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | 0.003993 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | -0.004783 | | 2 1 2 1 | 5 3 1 2 | 91 46 | (-) 4141 | -0.003967 | | 2 1 2 1 | 7 3 1 2 | 93 46 | (+) 4324 | -0.003590 | | 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | 0.005388 | | 2 1 2 1 | 2 5 1 2 | 88 48 | (-) 3876 | 0.003690 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | -0.003677 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (-) 3964 | 0.005151 | | 2 1 2 1 | 7 5 1 2 | 93 48 | (-) 4326 | -0.004148 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | -0.004929 | | 2 1 2 1 | 5 8 1 2 | 91 51 | (+) 4146 | 0.003519 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | -0.003859 | | 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.003431 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | 0.004284 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.004760 | | 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | 0.004225 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (+) 6109 | -0.004376 | | 3 1 3 1 | 2 5 1 1 | 111 5 | (-) 6110 | -0.007323 | | 3 1 3 1 | 2 9 1 1 | 111 9 | (-) 6114 | -0.004004 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.005246 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | 0.004246 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | -0.003754 | | 3 1 3 1 | 2 2 1 2 | 111 45 | (-) 6150 | 0.007742 | | 3 1 3 1 | 5 2 1 2 | 114 45 | (+) 6486 | 0.003402 | | 3 1 3 1 | 1 3 1 2 | 110 46 | (-) 6041 | 0.003565 | | 3 1 3 1 | 2 3 1 2 | 111 46 | (-) 6151 | -0.005745 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | 0.003993 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | -0.004783 | | 3 1 3 1 | 5 3 1 2 | 114 46 | (-) 6487 | -0.003967 | | 3 1 3 1 | 7 3 1 2 | 116 46 | (+) 6716 | -0.003590 | | 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | 0.005388 | | 3 1 3 1 | 2 5 1 2 | 111 48 | (-) 6153 | 0.003690 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | -0.003677 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (-) 6264 | 0.005151 | | 3 1 3 1 | 7 5 1 2 | 116 48 | (-) 6718 | -0.004148 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | -0.004929 | | 3 1 3 1 | 5 8 1 2 | 114 51 | (+) 6492 | 0.003519 | | 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | 0.012827 | | 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | -0.005953 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.008566 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | -0.005722 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | 0.008138 | | 3 2 3 2 | 5 1 1 1 | 114 87 | (+) 6528 | 0.004590 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | -0.005722 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | -0.008138 | | 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | -0.007444 | | 3 2 3 2 | 4 2 1 1 | 113 88 | (+) 6416 | -0.003421 | | 3 2 3 2 | 4 2 1 1 | 113 88 | (-) 6416 | -0.004156 | | 3 2 3 2 | 7 2 1 1 | 116 88 | (+) 6758 | 0.004896 | | 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | -0.007444 | | 3 2 3 2 | 2 4 1 1 | 111 90 | (+) 6195 | -0.003421 | | 3 2 3 2 | 2 4 1 1 | 111 90 | (-) 6195 | 0.004156 | | 3 2 3 2 | 5 4 1 1 | 114 90 | (+) 6531 | 0.003784 | | 3 2 3 2 | 1 5 1 1 | 110 91 | (+) 6086 | 0.004590 | | 3 2 3 2 | 4 5 1 1 | 113 91 | (+) 6419 | 0.003784 | | 3 2 3 2 | 2 7 1 1 | 111 93 | (+) 6198 | 0.004896 | | 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | 0.012827 | | 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | -0.005953 | | 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 8780 | 0.003775 | | 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | -0.003911 | | 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | -0.005249 | | 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | 0.004093 | | 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | -0.005462 | | 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | -0.012852 | | 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | 0.004024 | | 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | 0.006670 | | 1 2 2 1 | 4 2 1 2 | 50 25 | (-) 10028 | 0.010514 | | 1 2 2 1 | 8 2 1 2 | 54 25 | (-) 10234 | 0.003828 | | 1 2 2 1 | 10 2 1 2 | 56 25 | (-) 10343 | -0.006086 | | 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | 0.008136 | | 1 2 2 1 | 13 2 1 2 | 59 25 | (-) 10514 | 0.004133 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (+) 12785 | 0.004376 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | 0.012852 | | 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | -0.006670 | | 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | -0.010514 | | 4 2 3 1 | 2 2 1 2 | 91 25 | (-) 12898 | 0.006086 | | 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | 0.008136 | | 1 1 2 2 | 11 4 1 1 | 57 50 | (-) 10424 | 0.003801 | | 4 1 3 2 | 3 4 1 1 | 92 50 | (+) 13014 | -0.010545 | | 4 1 3 2 | 3 10 1 1 | 92 56 | (+) 13020 | 0.003532 | | 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | 0.010545 | | 4 1 3 2 | 2 11 1 1 | 91 57 | (+) 12930 | -0.003532 | | 4 4 3 3 | 3 1 1 1 | 92 90 | (-) 13054 | -0.003801 | | 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 13830 | 0.003775 | | 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | -0.003911 | | 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | -0.005249 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (+) 14911 | 0.004376 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | 0.012852 | | 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | -0.006670 | | 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | -0.010514 | | 4 3 2 1 | 2 2 1 2 | 48 25 | (-) 14981 | 0.006086 | | 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | 0.008136 | | 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | 0.004093 | | 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | -0.005462 | | 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | 0.012852 | | 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | 0.004024 | | 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | -0.006670 | | 1 3 3 1 | 4 2 1 2 | 61 25 | (-) 15683 | -0.010514 | | 1 3 3 1 | 8 2 1 2 | 65 25 | (-) 15933 | 0.003828 | | 1 3 3 1 | 10 2 1 2 | 67 25 | (-) 16064 | 0.006086 | | 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | -0.008136 | | 1 3 3 1 | 13 2 1 2 | 70 25 | (-) 16268 | 0.004133 | | 4 4 2 2 | 3 1 1 1 | 49 47 | (-) 15051 | -0.003801 | | 1 1 3 3 | 11 4 1 1 | 68 61 | (-) 16167 | 0.003801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9320 Printed all single excitations greater than 0.199276 Printed all double excitations greater than 0.003400 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 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 0.3784986261 10.2994715383 2 0.4535901399 12.3428155699 3 0.5128305862 13.9548301150 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.197173583691949 @@ 2 2 -459.122082069940006 @@ 2 3 -459.062841623635848 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3012 % Double Excitation Contribution : 3.6988 % ||T1||/||T2|| : 5.1025 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 | 47 | | 0.957129 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.082034 | | 1 1 2 1 | 16 19 1 2 | 62 62 | 6162 | 0.038959 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.057629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.196266 Printed all double excitations greater than 0.038464 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3574 % Double Excitation Contribution : 3.6426 % ||T1||/||T2|| : 5.1433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.858121 | | 1 2 | 3 1 | 49 | | -0.381748 | | 1 2 | 5 1 | 51 | | 0.204525 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.043989 | | 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.050061 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.059885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.196324 Printed all double excitations greater than 0.038171 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1677 % Double Excitation Contribution : 3.8323 % ||T1||/||T2|| : 5.0094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.440823 | | 1 2 | 3 1 | 49 | | 0.823787 | | 1 2 | 5 1 | 51 | | -0.210846 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.059308 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.042653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.196130 Printed all double excitations greater than 0.039153 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 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 0.3676180570 10.0033961905 2 0.4228301466 11.5057935740 3 0.4975674264 13.5394984109 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.208054152848206 @@ 2 2 -459.152842063237188 @@ 2 3 -459.078104783383765 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9798 % Double Excitation Contribution (+/-): 0.2206 % / 0.7996 % ||T1||/||T2|| : 9.8500 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 | 47 | | 0.944110 | | 1 2 | 3 1 | 49 | | -0.277374 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.031798 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.020244 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.028801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198977 Printed all double excitations greater than 0.020201 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1411 % Double Excitation Contribution (+/-): 0.1603 % / 0.6986 % ||T1||/||T2|| : 10.7437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.731462 | | 1 2 | 3 1 | 49 | | -0.530830 | | 1 2 | 5 1 | 51 | | 0.312259 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.023295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.199139 Printed all double excitations greater than 0.018535 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9552 % Double Excitation Contribution (+/-): 0.2101 % / 0.8346 % ||T1||/||T2|| : 9.7322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.636852 | | 1 2 | 3 1 | 49 | | 0.704682 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.022319 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.026215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.198952 Printed all double excitations greater than 0.020443 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 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 0.3784986261 10.2994715382 2 0.4535901399 12.3428155699 3 0.5128305862 13.9548301150 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.197173583692006 @@ 3 2 -459.122082069939950 @@ 3 3 -459.062841623636359 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3012 % Double Excitation Contribution : 3.6988 % ||T1||/||T2|| : 5.1025 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 | 58 | | 0.957129 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.057629 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.082034 | | 3 1 1 1 | 14 34 2 2 | 37 77 | 7637 | 0.038959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.196266 Printed all double excitations greater than 0.038464 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3574 % Double Excitation Contribution : 3.6426 % ||T1||/||T2|| : 5.1433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.858121 | | 1 3 | 3 1 | 60 | | -0.381748 | | 1 3 | 5 1 | 62 | | 0.204525 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.050061 | | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.043989 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.059885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.196324 Printed all double excitations greater than 0.038171 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1677 % Double Excitation Contribution : 3.8323 % ||T1||/||T2|| : 5.0094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.440823 | | 1 3 | 3 1 | 60 | | 0.823787 | | 1 3 | 5 1 | 62 | | -0.210846 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.042653 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.059308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.196130 Printed all double excitations greater than 0.039153 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 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 0.3676180570 10.0033961905 2 0.4228301466 11.5057935739 3 0.4975674264 13.5394984108 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.208054152848320 @@ 3 2 -459.152842063238268 @@ 3 3 -459.078104783384447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9798 % Double Excitation Contribution (+/-): 0.2206 % / 0.7996 % ||T1||/||T2|| : 9.8500 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 | 58 | | 0.944110 | | 1 3 | 3 1 | 60 | | -0.277374 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.028801 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.031798 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.020244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198977 Printed all double excitations greater than 0.020201 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1411 % Double Excitation Contribution (+/-): 0.1603 % / 0.6986 % ||T1||/||T2|| : 10.7437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.731462 | | 1 3 | 3 1 | 60 | | -0.530830 | | 1 3 | 5 1 | 62 | | 0.312259 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.023295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.199139 Printed all double excitations greater than 0.018535 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9552 % Double Excitation Contribution (+/-): 0.2101 % / 0.8346 % ||T1||/||T2|| : 9.7322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.636852 | | 1 3 | 3 1 | 60 | | 0.704682 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.022319 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.026215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.198952 Printed all double excitations greater than 0.020443 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 19044 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 0.5226001810 14.2206743147 2 0.5262192893 14.3191552607 3 0.5801467581 15.7865963320 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.053072028762585 @@ 4 2 -459.049452920478302 @@ 4 3 -458.995525451741457 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1537 % Double Excitation Contribution : 3.8463 % ||T1||/||T2|| : 4.9999 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 | 46 | | 0.687955 | | 3 2 | 1 1 | 23 | | 0.687955 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.049190 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.058305 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.049190 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.058305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.196116 Printed all double excitations greater than 0.039224 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3585 % Double Excitation Contribution : 3.6415 % ||T1||/||T2|| : 5.1441 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 | 46 | | 0.686391 | | 3 2 | 1 1 | 23 | | -0.686391 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.046223 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.046223 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.046223 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.046223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.196325 Printed all double excitations greater than 0.038165 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3705 % Double Excitation Contribution : 3.6295 % ||T1||/||T2|| : 5.1529 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 | 47 | | 0.686067 | | 3 2 | 2 1 | 24 | | -0.686042 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.008637 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.010122 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.008638 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.010122 | | 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | -0.010019 | | 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.027731 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | 0.015461 | | 4 2 2 1 | 9 2 1 1 | 55 2 | 155 | 0.008208 | | 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | 0.014475 | | 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | -0.011548 | | 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | 0.015298 | | 4 2 2 1 | 4 2 1 2 | 50 25 | 2450 | 0.025825 | | 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.012468 | | 4 2 2 1 | 10 2 1 2 | 56 25 | 2456 | -0.012853 | | 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | 0.016604 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.027731 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.014475 | | 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | -0.025825 | | 1 2 3 1 | 34 2 1 2 | 91 25 | 2491 | 0.012853 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.016604 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.027732 | | 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | 0.025825 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.014475 | | 3 1 1 2 | 2 2 2 1 | 25 48 | 4725 | -0.012853 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.016604 | | 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | 0.011549 | | 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | 0.010019 | | 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | -0.015298 | | 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | -0.027732 | | 3 1 1 2 | 2 15 2 1 | 25 61 | 6025 | 0.025826 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.015462 | | 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | 0.012468 | | 3 1 1 2 | 2 20 1 1 | 2 66 | 6502 | -0.008208 | | 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | 0.014475 | | 3 1 1 2 | 2 21 2 1 | 25 67 | 6625 | -0.012853 | | 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | 0.016604 | | 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.008419 | | 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.012896 | | 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | 0.014952 | | 4 1 2 2 | 4 12 1 1 | 50 58 | 5750 | 0.008420 | | 4 1 2 2 | 4 14 1 1 | 50 60 | 5950 | -0.012896 | | 4 1 2 2 | 1 15 1 1 | 47 61 | 6047 | 0.008420 | | 4 1 2 2 | 3 15 1 1 | 49 61 | 6049 | -0.012896 | | 4 1 2 2 | 8 15 1 1 | 54 61 | 6054 | 0.014952 | | 4 1 2 2 | 11 15 1 1 | 57 61 | 6057 | -0.007874 | | 4 1 2 2 | 4 19 1 1 | 50 65 | 6450 | 0.014952 | | 4 1 2 2 | 4 22 1 1 | 50 68 | 6750 | 0.007875 | | 4 1 2 2 | 4 24 1 1 | 50 70 | 6950 | 0.009051 | | 1 1 3 2 | 2 1 1 1 | 59 47 | 4659 | 0.009050 | | 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | -0.007875 | | 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | 0.007874 | | 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.008420 | | 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.012896 | | 1 1 3 2 | 2 15 1 1 | 59 61 | 6059 | 0.009051 | | 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | -0.014952 | | 1 1 3 2 | 33 24 1 1 | 90 70 | 6990 | -0.009051 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.017363 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.010676 | | 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | -0.013419 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.011483 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | -0.013700 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.009322 | | 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | 0.008391 | | 4 1 1 1 | 9 5 2 2 | 20 48 | 13216 | -0.010562 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.018604 | | 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.011639 | | 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | 0.009558 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | -0.018358 | | 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | -0.008849 | | 4 1 1 1 | 4 13 1 2 | 4 56 | 13744 | 0.008090 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.017363 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.010676 | | 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | 0.019336 | | 3 1 2 1 | 18 25 1 1 | 40 25 | 11672 | -0.009353 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.009630 | | 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.019335 | | 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | -0.009568 | | 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | 0.011268 | | 3 1 2 1 | 7 3 1 2 | 29 46 | 13089 | -0.009353 | | 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | 0.009630 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | -0.018358 | | 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | -0.019336 | | 2 1 3 1 | 18 25 1 1 | 63 25 | 11695 | 0.009353 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.009630 | | 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | 0.010300 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.017363 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | 0.014384 | | 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | 0.008580 | | 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | 0.010676 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | -0.029458 | | 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | -0.015397 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.014010 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | 0.018358 | | 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | -0.010260 | | 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | 0.008269 | | 2 1 3 1 | 9 9 1 2 | 54 52 | 13522 | 0.008258 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | 0.018358 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.013373 | | 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | -0.011269 | | 4 2 1 2 | 5 5 1 1 | 5 91 | 16125 | -0.009354 | | 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | 0.009630 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.013374 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.017364 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.014385 | | 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | -0.008580 | | 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | 0.010676 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | 0.013701 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.009322 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | 0.018358 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.018605 | | 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.011639 | | 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | -0.009558 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | 0.018358 | | 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | -0.010300 | | 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | 0.013420 | | 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.019336 | | 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | 0.009568 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | 0.029459 | | 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | 0.015398 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.014011 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | -0.018358 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.011484 | | 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | -0.008391 | | 2 2 3 2 | 19 6 1 1 | 64 92 | 16252 | 0.010562 | | 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | 0.010261 | | 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | -0.008269 | | 2 2 3 2 | 8 11 1 1 | 53 97 | 16581 | -0.008258 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | -0.018358 | | 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | 0.008849 | | 2 2 3 2 | 3 14 1 1 | 48 100 | 16780 | -0.008090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.196337 Printed all double excitations greater than 0.007621 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 38020 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 0.5115806682 13.9208181173 2 0.5268977632 14.3376174731 3 0.5544039921 15.0861000369 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.064091541593029 @@ 4 2 -459.048774446635093 @@ 4 3 -459.021268217698889 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0567 % Double Excitation Contribution (+/-): 0.1698 % / 0.7735 % ||T1||/||T2|| : 10.2472 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 | 46 | | 0.690840 | | 3 2 | 1 1 | 23 | | 0.690840 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.021874 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.021874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.199054 Printed all double excitations greater than 0.019425 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8753 % Double Excitation Contribution (+/-): 0.1845 % / 0.9402 % ||T1||/||T2|| : 9.3762 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 | 46 | | 0.696796 | | 3 2 | 1 1 | 23 | | -0.696796 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.028019 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.028019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198872 Printed all double excitations greater than 0.021210 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2244 % Double Excitation Contribution (+/-): 0.1246 % / 0.6510 % ||T1||/||T2|| : 11.3104 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 | 47 | | 0.688524 | | 3 2 | 2 1 | 24 | | 0.688512 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003851 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.003851 | | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.004742 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005205 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.004742 | | 3 2 1 1 | 5 2 2 2 | 28 25 | (-) 2428 | 0.003546 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005205 | | 3 2 1 1 | 2 5 2 2 | 25 28 | (-) 2725 | -0.003546 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.003902 | | 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | -0.004904 | | 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | -0.006813 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.004046 | | 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.004910 | | 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | 0.005578 | | 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | 0.003617 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.003996 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.013878 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.007280 | | 1 2 3 1 | 2 2 1 2 | 59 25 | (-) 2459 | 0.003945 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | 0.004584 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | -0.012075 | | 1 2 3 1 | 34 2 1 2 | 91 25 | (-) 2491 | 0.006380 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.007828 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.003996 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.013878 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | 0.004584 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | 0.012075 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.007280 | | 3 1 1 2 | 2 2 2 1 | 25 48 | (-) 4725 | -0.006380 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.007828 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.003902 | | 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | 0.004904 | | 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | -0.006813 | | 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | 0.005578 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.004046 | | 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | -0.003618 | | 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.004910 | | 3 1 1 2 | 2 24 2 1 | 25 70 | (-) 6925 | -0.003946 | | 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | 0.005491 | | 4 1 2 2 | 4 3 1 1 | 50 49 | (-) 4850 | -0.005025 | | 4 1 2 2 | 4 12 1 1 | 50 58 | (-) 5750 | -0.004830 | | 4 1 2 2 | 4 14 1 1 | 50 60 | (-) 5950 | 0.006964 | | 4 1 2 2 | 1 15 1 1 | 47 61 | (+) 6047 | -0.004388 | | 4 1 2 2 | 1 15 1 1 | 47 61 | (-) 6047 | -0.004830 | | 4 1 2 2 | 2 15 1 1 | 48 61 | (+) 6048 | -0.003978 | | 4 1 2 2 | 3 15 1 1 | 49 61 | (+) 6049 | 0.005452 | | 4 1 2 2 | 3 15 1 1 | 49 61 | (-) 6049 | 0.006964 | | 4 1 2 2 | 8 15 1 1 | 54 61 | (-) 6054 | -0.007590 | | 4 1 2 2 | 11 15 1 1 | 57 61 | (-) 6057 | 0.004157 | | 4 1 2 2 | 4 19 1 1 | 50 65 | (+) 6450 | 0.006219 | | 4 1 2 2 | 4 19 1 1 | 50 65 | (-) 6450 | -0.007590 | | 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | 0.005108 | | 4 1 2 2 | 4 22 1 1 | 50 68 | (-) 6750 | -0.004157 | | 4 1 2 2 | 5 22 1 1 | 51 68 | (+) 6751 | -0.004255 | | 4 1 2 2 | 4 24 1 1 | 50 70 | (-) 6950 | -0.004670 | | 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | -0.003691 | | 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | 0.003691 | | 1 1 3 2 | 2 15 1 1 | 59 61 | (-) 6059 | -0.004670 | | 1 1 3 2 | 35 15 1 1 | 92 61 | (-) 6092 | -0.005025 | | 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | 0.005491 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.006495 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | 0.005307 | | 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | 0.003748 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.007132 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | -0.004455 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (-) 13148 | -0.003574 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.004753 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.004257 | | 4 1 1 1 | 9 5 2 2 | 20 48 | (-) 13216 | -0.005358 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | -0.006967 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.003833 | | 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.005892 | | 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | 0.004903 | | 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.004667 | | 4 1 1 1 | 4 13 1 2 | 4 56 | (-) 13744 | 0.004178 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.004737 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (-) 13015 | 0.003659 | | 3 1 2 1 | 4 2 1 2 | 26 45 | (+) 13018 | 0.003656 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | 0.003978 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.009926 | | 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | -0.004844 | | 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | 0.005606 | | 3 1 2 1 | 7 3 1 2 | 29 46 | (-) 13089 | -0.004739 | | 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | 0.005005 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | -0.009306 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.003826 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (+) 13040 | -0.005411 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.008951 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.007269 | | 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | 0.004312 | | 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.005399 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.014712 | | 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | -0.005261 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.006630 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | 0.005924 | | 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | -0.005103 | | 2 1 3 1 | 3 11 1 2 | 48 54 | (-) 13652 | 0.003724 | | 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | 0.004859 | | 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | 0.005606 | | 4 2 1 2 | 5 5 1 1 | 5 91 | (-) 16125 | 0.004739 | | 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | -0.005005 | | 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | 0.004859 | | 3 2 2 2 | 22 3 1 1 | 44 89 | (-) 16028 | 0.003659 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (+) 16076 | 0.005411 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | 0.008951 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.007269 | | 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | 0.004312 | | 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.005400 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.004737 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.007132 | | 3 2 2 2 | 19 5 1 1 | 41 91 | (-) 16161 | -0.003574 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.004753 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | -0.009306 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | 0.004455 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | -0.006967 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (+) 16555 | -0.003656 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.005892 | | 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | 0.004903 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.003826 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.006495 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | 0.005307 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.003978 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | -0.009926 | | 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | -0.004844 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.014712 | | 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | -0.005261 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.006630 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | 0.005924 | | 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | 0.003748 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.004257 | | 2 2 3 2 | 19 6 1 1 | 64 92 | (-) 16252 | -0.005358 | | 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | -0.005104 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.003833 | | 2 2 3 2 | 2 13 1 1 | 47 99 | (-) 16711 | 0.003724 | | 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.004667 | | 2 2 3 2 | 3 14 1 1 | 48 100 | (-) 16780 | 0.004178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.199223 Printed all double excitations greater than 0.003523 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 132 Number of t2 amplitudes : 21224 Total number of amplitudes in ccsd : 21356 Iter. 1: Coupled cluster RSTAR energy : -459.5756722098103637 Iter. 1: Coupled cluster CC3 energy : -459.5840648036529501 Iter. 2: Coupled cluster CC3 energy : -459.5845342551110662 Iter. 3: Coupled cluster CC3 energy : -459.5846344891301669 Iter. 4: Coupled cluster CC3 energy : -459.5846358971673453 Iter. 5: Coupled cluster CC3 energy : -459.5846341404439954 Iter. 6: Coupled cluster CC3 energy : -459.5846344342004954 Iter. 7: Coupled cluster CC3 energy : -459.5846345029390250 Iter. 8: Coupled cluster CC3 energy : -459.5846345082166522 CC3 energy converged to within 0.10D-07 is -459.584634508217 Final 2-norm of the CC vector function: 4.78309752D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.3324024240 Total RSTAR energy: -459.5756722098 Total CC3 energy: -459.5846345082 +--------------------------------------------+ ! 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: 21356 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= 0.568963 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5207515717 14.1703710963 2 0.5611420100 15.2694508307 3 0.5653476586 15.3838923516 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.063882936486550 @@ 1 2 -459.023492498208384 @@ 1 3 -459.019286849571017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2611 % Double Excitation Contribution : 3.7389 % ||T1||/||T2|| : 5.0741 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 | 87 | | -0.688422 | | 3 3 | 1 1 | 110 | | 0.688422 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.059858 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.059858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.196226 Printed all double excitations greater than 0.038672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7156 % Double Excitation Contribution : 6.2844 % ||T1||/||T2|| : 3.8617 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | -0.800422 | | 2 2 | 1 1 | 87 | | 0.334019 | | 3 3 | 1 1 | 110 | | 0.334019 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.055989 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.064615 | | 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | 0.055516 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.064615 | | 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | 0.055516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9389 Printed all single excitations greater than 0.193614 Printed all double excitations greater than 0.050137 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5778 % Double Excitation Contribution : 6.4222 % ||T1||/||T2|| : 3.8172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.472170 | | 1 1 | 2 2 | 45 | | -0.244144 | | 2 2 | 1 1 | 87 | | 0.563475 | | 3 3 | 1 1 | 110 | | 0.563475 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.076599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.193471 Printed all double excitations greater than 0.050684 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= 0.565348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520753 14.170414 2 0.561143 15.269480 3 0.565348 15.383914 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.019286069428063 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2611 % Double Excitation Contribution : 3.7389 % ||T1||/||T2|| : 5.0741 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 | 87 | | -0.688422 | | 3 3 | 1 1 | 110 | | 0.688422 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.059858 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.059858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.196226 Printed all double excitations greater than 0.038672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7160 % Double Excitation Contribution : 6.2840 % ||T1||/||T2|| : 3.8618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | -0.800363 | | 2 2 | 1 1 | 87 | | 0.334089 | | 3 3 | 1 1 | 110 | | 0.334089 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.055985 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.064612 | | 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | 0.055512 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.064612 | | 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | 0.055512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9389 Printed all single excitations greater than 0.193614 Printed all double excitations greater than 0.050136 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5770 % Double Excitation Contribution : 6.4230 % ||T1||/||T2|| : 3.8169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.472366 | | 1 1 | 2 2 | 45 | | -0.244110 | | 2 2 | 1 1 | 87 | | 0.563395 | | 3 3 | 1 1 | 110 | | 0.563395 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.076588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.193470 Printed all double excitations greater than 0.050687 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= 0.561143 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520760 14.170610 2 0.561152 15.269727 Converged root to diff. -0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.023482361430410 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2627 % Double Excitation Contribution : 3.7373 % ||T1||/||T2|| : 5.0752 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 | 87 | | -0.688428 | | 3 3 | 1 1 | 110 | | 0.688428 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.059839 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.059839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.196227 Printed all double excitations greater than 0.038664 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7197 % Double Excitation Contribution : 6.2803 % ||T1||/||T2|| : 3.8630 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | -0.800387 | | 2 2 | 1 1 | 87 | | 0.334089 | | 3 3 | 1 1 | 110 | | 0.334089 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.055964 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.064572 | | 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | 0.055494 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.064572 | | 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | 0.055494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9389 Printed all single excitations greater than 0.193618 Printed all double excitations greater than 0.050121 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.520760 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520807 14.171892 Converged root to diff. -0.000047 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.063827030186133 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2709 % Double Excitation Contribution : 3.7291 % ||T1||/||T2|| : 5.0810 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 | 87 | | -0.688460 | | 3 3 | 1 1 | 110 | | 0.688460 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.059736 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.059736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.196235 Printed all double excitations greater than 0.038622 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 42580 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= 0.522214 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4905244404 13.3478490133 2 0.5102101486 13.8835243819 3 0.5219853140 14.2039429315 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.094110067774352 @@ 1 2 -459.074424359597970 @@ 1 3 -459.062649194205392 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1595 % Double Excitation Contribution (+/-): 0.3387 % / 0.5018 % ||T1||/||T2|| : 10.8616 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 | 87 | | 0.664820 | | 3 3 | 1 1 | 110 | | 0.664820 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.037453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.199158 Printed all double excitations greater than 0.018336 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8750 % Double Excitation Contribution (+/-): 0.2031 % / 0.9218 % ||T1||/||T2|| : 9.3751 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 | 87 | | 0.690759 | | 3 3 | 1 1 | 110 | | -0.690759 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.046502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198872 Printed all double excitations greater than 0.021213 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1798 % Double Excitation Contribution (+/-): 0.1913 % / 0.6288 % ||T1||/||T2|| : 10.9966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 1 | 88 | | -0.656593 | | 3 3 | 2 1 | 111 | | -0.656593 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.004015 | | 1 1 1 1 | 3 2 2 2 | 46 45 | (-) 1080 | -0.003640 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | -0.004097 | | 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.003777 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | 0.004712 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.005298 | | 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | 0.004440 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (+) 3832 | 0.004676 | | 2 1 2 1 | 2 5 1 1 | 88 5 | (-) 3833 | -0.007865 | | 2 1 2 1 | 2 9 1 1 | 88 9 | (-) 3837 | -0.004200 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.006617 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | 0.005223 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | -0.004254 | | 2 1 2 1 | 1 2 1 2 | 87 45 | (-) 3786 | -0.003759 | | 2 1 2 1 | 2 2 1 2 | 88 45 | (-) 3873 | 0.008866 | | 2 1 2 1 | 5 2 1 2 | 91 45 | (+) 4140 | 0.003641 | | 2 1 2 1 | 1 3 1 2 | 87 46 | (-) 3787 | 0.004198 | | 2 1 2 1 | 2 3 1 2 | 88 46 | (+) 3874 | -0.003804 | | 2 1 2 1 | 2 3 1 2 | 88 46 | (-) 3874 | -0.006404 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | 0.004354 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | -0.005138 | | 2 1 2 1 | 5 3 1 2 | 91 46 | (-) 4141 | -0.004147 | | 2 1 2 1 | 7 3 1 2 | 93 46 | (+) 4324 | -0.003762 | | 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | 0.005558 | | 2 1 2 1 | 2 5 1 2 | 88 48 | (-) 3876 | 0.003889 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | -0.003948 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (-) 3964 | 0.005496 | | 2 1 2 1 | 7 5 1 2 | 93 48 | (-) 4326 | -0.004289 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | -0.005381 | | 2 1 2 1 | 5 8 1 2 | 91 51 | (+) 4146 | 0.003707 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | -0.004097 | | 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.003777 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | 0.004712 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.005298 | | 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | 0.004440 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (+) 6109 | -0.004676 | | 3 1 3 1 | 2 5 1 1 | 111 5 | (-) 6110 | -0.007865 | | 3 1 3 1 | 2 9 1 1 | 111 9 | (-) 6114 | -0.004200 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.006617 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | 0.005223 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | -0.004254 | | 3 1 3 1 | 1 2 1 2 | 110 45 | (-) 6040 | -0.003759 | | 3 1 3 1 | 2 2 1 2 | 111 45 | (-) 6150 | 0.008866 | | 3 1 3 1 | 5 2 1 2 | 114 45 | (+) 6486 | 0.003641 | | 3 1 3 1 | 1 3 1 2 | 110 46 | (-) 6041 | 0.004198 | | 3 1 3 1 | 2 3 1 2 | 111 46 | (+) 6151 | -0.003804 | | 3 1 3 1 | 2 3 1 2 | 111 46 | (-) 6151 | -0.006404 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | 0.004354 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | -0.005138 | | 3 1 3 1 | 5 3 1 2 | 114 46 | (-) 6487 | -0.004147 | | 3 1 3 1 | 7 3 1 2 | 116 46 | (+) 6716 | -0.003762 | | 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | 0.005558 | | 3 1 3 1 | 2 5 1 2 | 111 48 | (-) 6153 | 0.003889 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | -0.003948 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (-) 6264 | 0.005496 | | 3 1 3 1 | 7 5 1 2 | 116 48 | (-) 6718 | -0.004289 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | -0.005381 | | 3 1 3 1 | 5 8 1 2 | 114 51 | (+) 6492 | 0.003707 | | 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | 0.014092 | | 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | -0.006230 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.009665 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | -0.006733 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | 0.009316 | | 3 2 3 2 | 5 1 1 1 | 114 87 | (+) 6528 | 0.004811 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | -0.006733 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | -0.009316 | | 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | -0.008084 | | 3 2 3 2 | 4 2 1 1 | 113 88 | (+) 6416 | -0.003727 | | 3 2 3 2 | 4 2 1 1 | 113 88 | (-) 6416 | -0.004468 | | 3 2 3 2 | 7 2 1 1 | 116 88 | (+) 6758 | 0.005110 | | 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | -0.008084 | | 3 2 3 2 | 2 4 1 1 | 111 90 | (+) 6195 | -0.003727 | | 3 2 3 2 | 2 4 1 1 | 111 90 | (-) 6195 | 0.004468 | | 3 2 3 2 | 5 4 1 1 | 114 90 | (+) 6531 | 0.003953 | | 3 2 3 2 | 1 5 1 1 | 110 91 | (+) 6086 | 0.004811 | | 3 2 3 2 | 4 5 1 1 | 113 91 | (+) 6419 | 0.003953 | | 3 2 3 2 | 2 7 1 1 | 111 93 | (+) 6198 | 0.005110 | | 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | 0.014092 | | 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | -0.006230 | | 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 8780 | 0.003837 | | 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | -0.004076 | | 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | -0.005395 | | 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | 0.004347 | | 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | -0.005941 | | 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | -0.013713 | | 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | 0.004221 | | 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | 0.006904 | | 1 2 2 1 | 2 2 1 2 | 48 25 | (-) 9931 | -0.003722 | | 1 2 2 1 | 4 2 1 2 | 50 25 | (-) 10028 | 0.011390 | | 1 2 2 1 | 8 2 1 2 | 54 25 | (-) 10234 | 0.004101 | | 1 2 2 1 | 10 2 1 2 | 56 25 | (-) 10343 | -0.006312 | | 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | 0.008447 | | 1 2 2 1 | 13 2 1 2 | 59 25 | (-) 10514 | 0.004262 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (+) 12785 | 0.004676 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | 0.013713 | | 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | -0.006904 | | 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | -0.011390 | | 4 2 3 1 | 2 2 1 2 | 91 25 | (-) 12898 | 0.006312 | | 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | 0.008447 | | 1 1 2 2 | 11 4 1 1 | 57 50 | (-) 10424 | 0.003899 | | 4 1 3 2 | 3 4 1 1 | 92 50 | (+) 13014 | -0.011098 | | 4 1 3 2 | 3 10 1 1 | 92 56 | (+) 13020 | 0.003625 | | 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | 0.011098 | | 4 1 3 2 | 2 11 1 1 | 91 57 | (+) 12930 | -0.003625 | | 4 4 3 3 | 3 1 1 1 | 92 90 | (-) 13054 | -0.003899 | | 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 13830 | 0.003837 | | 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | -0.004076 | | 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | -0.005395 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (+) 14911 | 0.004676 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | 0.013713 | | 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | -0.006904 | | 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | -0.011390 | | 4 3 2 1 | 2 2 1 2 | 48 25 | (-) 14981 | 0.006312 | | 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | 0.008447 | | 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | 0.004347 | | 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | -0.005941 | | 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | 0.013713 | | 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | 0.004221 | | 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | -0.006904 | | 1 3 3 1 | 2 2 1 2 | 59 25 | (-) 15564 | -0.003722 | | 1 3 3 1 | 4 2 1 2 | 61 25 | (-) 15683 | -0.011390 | | 1 3 3 1 | 8 2 1 2 | 65 25 | (-) 15933 | 0.004101 | | 1 3 3 1 | 10 2 1 2 | 67 25 | (-) 16064 | 0.006312 | | 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | -0.008447 | | 1 3 3 1 | 13 2 1 2 | 70 25 | (-) 16268 | 0.004262 | | 4 4 2 2 | 3 1 1 1 | 49 47 | (-) 15051 | -0.003899 | | 1 1 3 3 | 11 4 1 1 | 68 61 | (-) 16167 | 0.003899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9314 Printed all single excitations greater than 0.199178 Printed all double excitations greater than 0.003623 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= 0.521985 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.490524 13.347848 2 0.510210 13.883523 3 0.521985 14.203944 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.062649159462978 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1595 % Double Excitation Contribution (+/-): 0.3387 % / 0.5018 % ||T1||/||T2|| : 10.8616 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 | 87 | | 0.664820 | | 3 3 | 1 1 | 110 | | 0.664820 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.037453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.199158 Printed all double excitations greater than 0.018336 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8750 % Double Excitation Contribution (+/-): 0.2031 % / 0.9218 % ||T1||/||T2|| : 9.3751 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 | 87 | | 0.690759 | | 3 3 | 1 1 | 110 | | -0.690759 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.046502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198872 Printed all double excitations greater than 0.021213 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1798 % Double Excitation Contribution (+/-): 0.1913 % / 0.6288 % ||T1||/||T2|| : 10.9966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 1 | 88 | | -0.656593 | | 3 3 | 2 1 | 111 | | -0.656593 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.004015 | | 1 1 1 1 | 3 2 2 2 | 46 45 | (-) 1080 | -0.003640 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | -0.004097 | | 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.003777 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | 0.004712 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.005298 | | 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | 0.004440 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (+) 3832 | 0.004676 | | 2 1 2 1 | 2 5 1 1 | 88 5 | (-) 3833 | -0.007865 | | 2 1 2 1 | 2 9 1 1 | 88 9 | (-) 3837 | -0.004200 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.006617 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | 0.005223 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | -0.004254 | | 2 1 2 1 | 1 2 1 2 | 87 45 | (-) 3786 | -0.003759 | | 2 1 2 1 | 2 2 1 2 | 88 45 | (-) 3873 | 0.008866 | | 2 1 2 1 | 5 2 1 2 | 91 45 | (+) 4140 | 0.003641 | | 2 1 2 1 | 1 3 1 2 | 87 46 | (-) 3787 | 0.004198 | | 2 1 2 1 | 2 3 1 2 | 88 46 | (+) 3874 | -0.003804 | | 2 1 2 1 | 2 3 1 2 | 88 46 | (-) 3874 | -0.006404 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | 0.004354 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | -0.005138 | | 2 1 2 1 | 5 3 1 2 | 91 46 | (-) 4141 | -0.004147 | | 2 1 2 1 | 7 3 1 2 | 93 46 | (+) 4324 | -0.003762 | | 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | 0.005558 | | 2 1 2 1 | 2 5 1 2 | 88 48 | (-) 3876 | 0.003889 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | -0.003948 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (-) 3964 | 0.005496 | | 2 1 2 1 | 7 5 1 2 | 93 48 | (-) 4326 | -0.004289 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | -0.005381 | | 2 1 2 1 | 5 8 1 2 | 91 51 | (+) 4146 | 0.003707 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | -0.004097 | | 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.003777 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | 0.004712 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.005298 | | 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | 0.004440 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (+) 6109 | -0.004676 | | 3 1 3 1 | 2 5 1 1 | 111 5 | (-) 6110 | -0.007865 | | 3 1 3 1 | 2 9 1 1 | 111 9 | (-) 6114 | -0.004200 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.006617 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | 0.005223 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | -0.004254 | | 3 1 3 1 | 1 2 1 2 | 110 45 | (-) 6040 | -0.003759 | | 3 1 3 1 | 2 2 1 2 | 111 45 | (-) 6150 | 0.008866 | | 3 1 3 1 | 5 2 1 2 | 114 45 | (+) 6486 | 0.003641 | | 3 1 3 1 | 1 3 1 2 | 110 46 | (-) 6041 | 0.004198 | | 3 1 3 1 | 2 3 1 2 | 111 46 | (+) 6151 | -0.003804 | | 3 1 3 1 | 2 3 1 2 | 111 46 | (-) 6151 | -0.006404 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | 0.004354 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | -0.005138 | | 3 1 3 1 | 5 3 1 2 | 114 46 | (-) 6487 | -0.004147 | | 3 1 3 1 | 7 3 1 2 | 116 46 | (+) 6716 | -0.003762 | | 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | 0.005558 | | 3 1 3 1 | 2 5 1 2 | 111 48 | (-) 6153 | 0.003889 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | -0.003948 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (-) 6264 | 0.005496 | | 3 1 3 1 | 7 5 1 2 | 116 48 | (-) 6718 | -0.004289 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | -0.005381 | | 3 1 3 1 | 5 8 1 2 | 114 51 | (+) 6492 | 0.003707 | | 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | 0.014092 | | 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | -0.006230 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.009665 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | -0.006733 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | 0.009316 | | 3 2 3 2 | 5 1 1 1 | 114 87 | (+) 6528 | 0.004811 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | -0.006733 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | -0.009316 | | 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | -0.008084 | | 3 2 3 2 | 4 2 1 1 | 113 88 | (+) 6416 | -0.003727 | | 3 2 3 2 | 4 2 1 1 | 113 88 | (-) 6416 | -0.004468 | | 3 2 3 2 | 7 2 1 1 | 116 88 | (+) 6758 | 0.005110 | | 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | -0.008084 | | 3 2 3 2 | 2 4 1 1 | 111 90 | (+) 6195 | -0.003727 | | 3 2 3 2 | 2 4 1 1 | 111 90 | (-) 6195 | 0.004468 | | 3 2 3 2 | 5 4 1 1 | 114 90 | (+) 6531 | 0.003953 | | 3 2 3 2 | 1 5 1 1 | 110 91 | (+) 6086 | 0.004811 | | 3 2 3 2 | 4 5 1 1 | 113 91 | (+) 6419 | 0.003953 | | 3 2 3 2 | 2 7 1 1 | 111 93 | (+) 6198 | 0.005110 | | 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | 0.014092 | | 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | -0.006230 | | 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 8780 | 0.003837 | | 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | -0.004076 | | 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | -0.005395 | | 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | 0.004347 | | 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | -0.005941 | | 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | -0.013713 | | 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | 0.004221 | | 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | 0.006904 | | 1 2 2 1 | 2 2 1 2 | 48 25 | (-) 9931 | -0.003722 | | 1 2 2 1 | 4 2 1 2 | 50 25 | (-) 10028 | 0.011390 | | 1 2 2 1 | 8 2 1 2 | 54 25 | (-) 10234 | 0.004101 | | 1 2 2 1 | 10 2 1 2 | 56 25 | (-) 10343 | -0.006312 | | 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | 0.008447 | | 1 2 2 1 | 13 2 1 2 | 59 25 | (-) 10514 | 0.004262 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (+) 12785 | 0.004676 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | 0.013713 | | 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | -0.006904 | | 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | -0.011390 | | 4 2 3 1 | 2 2 1 2 | 91 25 | (-) 12898 | 0.006312 | | 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | 0.008447 | | 1 1 2 2 | 11 4 1 1 | 57 50 | (-) 10424 | 0.003899 | | 4 1 3 2 | 3 4 1 1 | 92 50 | (+) 13014 | -0.011098 | | 4 1 3 2 | 3 10 1 1 | 92 56 | (+) 13020 | 0.003625 | | 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | 0.011098 | | 4 1 3 2 | 2 11 1 1 | 91 57 | (+) 12930 | -0.003625 | | 4 4 3 3 | 3 1 1 1 | 92 90 | (-) 13054 | -0.003899 | | 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 13830 | 0.003837 | | 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | -0.004076 | | 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | -0.005395 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (+) 14911 | 0.004676 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | 0.013713 | | 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | -0.006904 | | 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | -0.011390 | | 4 3 2 1 | 2 2 1 2 | 48 25 | (-) 14981 | 0.006312 | | 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | 0.008447 | | 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | 0.004347 | | 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | -0.005941 | | 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | 0.013713 | | 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | 0.004221 | | 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | -0.006904 | | 1 3 3 1 | 2 2 1 2 | 59 25 | (-) 15564 | -0.003722 | | 1 3 3 1 | 4 2 1 2 | 61 25 | (-) 15683 | -0.011390 | | 1 3 3 1 | 8 2 1 2 | 65 25 | (-) 15933 | 0.004101 | | 1 3 3 1 | 10 2 1 2 | 67 25 | (-) 16064 | 0.006312 | | 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | -0.008447 | | 1 3 3 1 | 13 2 1 2 | 70 25 | (-) 16268 | 0.004262 | | 4 4 2 2 | 3 1 1 1 | 49 47 | (-) 15051 | -0.003899 | | 1 1 3 3 | 11 4 1 1 | 68 61 | (-) 16167 | 0.003899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9314 Printed all single excitations greater than 0.199178 Printed all double excitations greater than 0.003623 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= 0.510210 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.490522 13.347781 2 0.510207 13.883436 Converged root to diff. 0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.074427599783462 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1595 % Double Excitation Contribution (+/-): 0.3387 % / 0.5018 % ||T1||/||T2|| : 10.8616 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 | 87 | | 0.664820 | | 3 3 | 1 1 | 110 | | 0.664820 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.037453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.199158 Printed all double excitations greater than 0.018336 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8750 % Double Excitation Contribution (+/-): 0.2031 % / 0.9218 % ||T1||/||T2|| : 9.3751 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 | 87 | | 0.690759 | | 3 3 | 1 1 | 110 | | -0.690759 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.046502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198872 Printed all double excitations greater than 0.021213 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.490522 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.490543 13.348356 Converged root to diff. -0.000021 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.094091446852929 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1609 % Double Excitation Contribution (+/-): 0.3379 % / 0.5012 % ||T1||/||T2|| : 10.8707 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 | 87 | | 0.664829 | | 3 3 | 1 1 | 110 | | 0.664829 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.037388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.199159 Printed all double excitations greater than 0.018321 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 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= 0.512831 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3763597572 10.2412699548 2 0.4518887112 12.2965173402 3 0.5110158156 13.9054476970 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.208274751000772 @@ 2 2 -459.132745797032044 @@ 2 3 -459.073618692568743 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5411 % Double Excitation Contribution : 4.4589 % ||T1||/||T2|| : 4.6289 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 | 47 | | 0.953483 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.093292 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.068949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.195490 Printed all double excitations greater than 0.042232 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7666 % Double Excitation Contribution : 4.2334 % ||T1||/||T2|| : 4.7562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.859183 | | 1 2 | 3 1 | 49 | | -0.375279 | | 1 2 | 5 1 | 51 | | 0.201426 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.052392 | | 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.057000 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.067496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.195721 Printed all double excitations greater than 0.041150 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5230 % Double Excitation Contribution : 4.4770 % ||T1||/||T2|| : 4.6191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.431688 | | 1 2 | 3 1 | 49 | | 0.824490 | | 1 2 | 5 1 | 51 | | -0.210931 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.066316 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.047291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.195472 Printed all double excitations greater than 0.042318 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= 0.511016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.376360 10.241289 2 0.451890 12.296551 3 0.511017 13.905478 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.073617593838208 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5411 % Double Excitation Contribution : 4.4589 % ||T1||/||T2|| : 4.6289 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 | 47 | | 0.953483 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.093292 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.068949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.195490 Printed all double excitations greater than 0.042232 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7666 % Double Excitation Contribution : 4.2334 % ||T1||/||T2|| : 4.7562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.859185 | | 1 2 | 3 1 | 49 | | -0.375276 | | 1 2 | 5 1 | 51 | | 0.201425 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.052392 | | 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.057000 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.067497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.195721 Printed all double excitations greater than 0.041150 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5230 % Double Excitation Contribution : 4.4770 % ||T1||/||T2|| : 4.6191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.431681 | | 1 2 | 3 1 | 49 | | 0.824493 | | 1 2 | 5 1 | 51 | | -0.210932 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.066316 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.047291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.195472 Printed all double excitations greater than 0.042318 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= 0.451890 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.376422 10.242970 2 0.451956 12.298341 Converged root to diff. -0.000066 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.132678781268112 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5617 % Double Excitation Contribution : 4.4383 % ||T1||/||T2|| : 4.6402 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 | 47 | | 0.953594 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.092950 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.068601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.195511 Printed all double excitations greater than 0.042135 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7806 % Double Excitation Contribution : 4.2194 % ||T1||/||T2|| : 4.7644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.859279 | | 1 2 | 3 1 | 49 | | -0.375271 | | 1 2 | 5 1 | 51 | | 0.201390 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.052163 | | 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.056825 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.067294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.195735 Printed all double excitations greater than 0.041083 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.376422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.376498 10.245038 Converged root to diff. -0.000076 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.208136277094525 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5856 % Double Excitation Contribution : 4.4144 % ||T1||/||T2|| : 4.6533 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 | 47 | | 0.953721 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.092554 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.068197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.195536 Printed all double excitations greater than 0.042021 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 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= 0.497567 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3660870818 9.9617362359 2 0.4220696715 11.4850999953 3 0.4961127221 13.4999138922 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.218547426461953 @@ 2 2 -459.162564836688944 @@ 2 3 -459.088521786127330 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7569 % Double Excitation Contribution (+/-): 0.2797 % / 0.9634 % ||T1||/||T2|| : 8.9131 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 | 47 | | 0.944369 | | 1 2 | 3 1 | 49 | | -0.273143 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.036388 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.024800 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.034378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198753 Printed all double excitations greater than 0.022299 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9977 % Double Excitation Contribution (+/-): 0.1928 % / 0.8095 % ||T1||/||T2|| : 9.9382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.736759 | | 1 2 | 3 1 | 49 | | -0.527574 | | 1 2 | 5 1 | 51 | | 0.309078 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.020701 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.026562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.198995 Printed all double excitations greater than 0.020023 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7415 % Double Excitation Contribution (+/-): 0.2638 % / 0.9947 % ||T1||/||T2|| : 8.8578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.630979 | | 1 2 | 3 1 | 49 | | 0.708434 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.022666 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.026210 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.029739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.198738 Printed all double excitations greater than 0.022436 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= 0.496113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366086 9.961708 2 0.422070 11.485096 3 0.496112 13.499893 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.088522562579954 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7569 % Double Excitation Contribution (+/-): 0.2797 % / 0.9634 % ||T1||/||T2|| : 8.9131 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 | 47 | | 0.944371 | | 1 2 | 3 1 | 49 | | -0.273138 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.036388 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.024800 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.034378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198753 Printed all double excitations greater than 0.022299 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9977 % Double Excitation Contribution (+/-): 0.1928 % / 0.8095 % ||T1||/||T2|| : 9.9382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.736763 | | 1 2 | 3 1 | 49 | | -0.527573 | | 1 2 | 5 1 | 51 | | 0.309076 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.020701 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.026562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.198995 Printed all double excitations greater than 0.020023 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7415 % Double Excitation Contribution (+/-): 0.2638 % / 0.9947 % ||T1||/||T2|| : 8.8579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.630974 | | 1 2 | 3 1 | 49 | | 0.708438 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.022666 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.026209 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.029739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.198738 Printed all double excitations greater than 0.022436 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= 0.422070 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366151 9.963466 2 0.422133 11.486824 Converged root to diff. -0.000063 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.162501490382397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7639 % Double Excitation Contribution (+/-): 0.2778 % / 0.9583 % ||T1||/||T2|| : 8.9385 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 | 47 | | 0.944425 | | 1 2 | 3 1 | 49 | | -0.273095 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.036231 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.024646 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.034194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198760 Printed all double excitations greater than 0.022236 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0014 % Double Excitation Contribution (+/-): 0.1919 % / 0.8067 % ||T1||/||T2|| : 9.9570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.736814 | | 1 2 | 3 1 | 49 | | -0.527561 | | 1 2 | 5 1 | 51 | | 0.309039 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.020612 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.026471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.198999 Printed all double excitations greater than 0.019986 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.366151 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366199 9.964784 Converged root to diff. -0.000048 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.218435413603231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7693 % Double Excitation Contribution (+/-): 0.2763 % / 0.9544 % ||T1||/||T2|| : 8.9583 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 | 47 | | 0.944458 | | 1 2 | 3 1 | 49 | | -0.273081 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.036103 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.024511 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.034039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198765 Printed all double excitations greater than 0.022188 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 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= 0.512831 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3763597572 10.2412699548 2 0.4518887112 12.2965173402 3 0.5110158156 13.9054476970 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.208274751000943 @@ 3 2 -459.132745797031987 @@ 3 3 -459.073618692568743 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5411 % Double Excitation Contribution : 4.4589 % ||T1||/||T2|| : 4.6289 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 | 58 | | 0.953483 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.068949 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.093292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.195490 Printed all double excitations greater than 0.042232 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7666 % Double Excitation Contribution : 4.2334 % ||T1||/||T2|| : 4.7562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.859183 | | 1 3 | 3 1 | 60 | | -0.375279 | | 1 3 | 5 1 | 62 | | 0.201426 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.057000 | | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.052392 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.067496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.195721 Printed all double excitations greater than 0.041150 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5230 % Double Excitation Contribution : 4.4770 % ||T1||/||T2|| : 4.6191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.431688 | | 1 3 | 3 1 | 60 | | 0.824490 | | 1 3 | 5 1 | 62 | | -0.210931 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.047291 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.066316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.195472 Printed all double excitations greater than 0.042318 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= 0.511016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.376360 10.241289 2 0.451890 12.296551 3 0.511017 13.905478 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.073617593838662 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5411 % Double Excitation Contribution : 4.4589 % ||T1||/||T2|| : 4.6289 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 | 58 | | 0.953483 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.068949 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.093292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.195490 Printed all double excitations greater than 0.042232 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7666 % Double Excitation Contribution : 4.2334 % ||T1||/||T2|| : 4.7562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.859185 | | 1 3 | 3 1 | 60 | | -0.375276 | | 1 3 | 5 1 | 62 | | 0.201425 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.057000 | | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.052392 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.067497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.195721 Printed all double excitations greater than 0.041150 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5230 % Double Excitation Contribution : 4.4770 % ||T1||/||T2|| : 4.6191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.431681 | | 1 3 | 3 1 | 60 | | 0.824493 | | 1 3 | 5 1 | 62 | | -0.210932 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.047291 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.066316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.195472 Printed all double excitations greater than 0.042318 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= 0.451890 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.376422 10.242970 2 0.451956 12.298341 Converged root to diff. -0.000066 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.132678781268226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5617 % Double Excitation Contribution : 4.4383 % ||T1||/||T2|| : 4.6402 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 | 58 | | 0.953594 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.068601 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.092950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.195511 Printed all double excitations greater than 0.042135 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7806 % Double Excitation Contribution : 4.2194 % ||T1||/||T2|| : 4.7644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.859279 | | 1 3 | 3 1 | 60 | | -0.375271 | | 1 3 | 5 1 | 62 | | 0.201390 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.056825 | | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.052163 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.067294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.195735 Printed all double excitations greater than 0.041083 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.376422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.376498 10.245038 Converged root to diff. -0.000076 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.208136277094752 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5856 % Double Excitation Contribution : 4.4144 % ||T1||/||T2|| : 4.6533 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 | 58 | | 0.953721 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.068197 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.092554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.195536 Printed all double excitations greater than 0.042021 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 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= 0.497567 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3660870818 9.9617362359 2 0.4220696715 11.4850999953 3 0.4961127221 13.4999138922 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.218547426462123 @@ 3 2 -459.162564836689057 @@ 3 3 -459.088521786127728 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7569 % Double Excitation Contribution (+/-): 0.2797 % / 0.9634 % ||T1||/||T2|| : 8.9131 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 | 58 | | 0.944369 | | 1 3 | 3 1 | 60 | | -0.273143 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.034378 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.036388 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.024800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198753 Printed all double excitations greater than 0.022299 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9977 % Double Excitation Contribution (+/-): 0.1928 % / 0.8095 % ||T1||/||T2|| : 9.9382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.736759 | | 1 3 | 3 1 | 60 | | -0.527574 | | 1 3 | 5 1 | 62 | | 0.309078 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.020701 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.026562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.198995 Printed all double excitations greater than 0.020023 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7415 % Double Excitation Contribution (+/-): 0.2638 % / 0.9947 % ||T1||/||T2|| : 8.8578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.630979 | | 1 3 | 3 1 | 60 | | 0.708434 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.026210 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.029739 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.022666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.198738 Printed all double excitations greater than 0.022436 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= 0.496113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366086 9.961708 2 0.422070 11.485096 3 0.496112 13.499893 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.088522562580351 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7569 % Double Excitation Contribution (+/-): 0.2797 % / 0.9634 % ||T1||/||T2|| : 8.9131 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 | 58 | | 0.944371 | | 1 3 | 3 1 | 60 | | -0.273138 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.034378 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.036388 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.024800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198753 Printed all double excitations greater than 0.022299 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9977 % Double Excitation Contribution (+/-): 0.1928 % / 0.8095 % ||T1||/||T2|| : 9.9382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.736763 | | 1 3 | 3 1 | 60 | | -0.527573 | | 1 3 | 5 1 | 62 | | 0.309076 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.020701 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.026562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.198995 Printed all double excitations greater than 0.020023 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7415 % Double Excitation Contribution (+/-): 0.2638 % / 0.9947 % ||T1||/||T2|| : 8.8579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.630974 | | 1 3 | 3 1 | 60 | | 0.708438 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.026209 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.029739 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.022666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.198738 Printed all double excitations greater than 0.022436 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= 0.422070 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366151 9.963466 2 0.422133 11.486824 Converged root to diff. -0.000063 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.162501490382226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7639 % Double Excitation Contribution (+/-): 0.2778 % / 0.9583 % ||T1||/||T2|| : 8.9385 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 | 58 | | 0.944425 | | 1 3 | 3 1 | 60 | | -0.273095 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.034194 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.036231 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.024646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198760 Printed all double excitations greater than 0.022236 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0014 % Double Excitation Contribution (+/-): 0.1919 % / 0.8067 % ||T1||/||T2|| : 9.9570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.736814 | | 1 3 | 3 1 | 60 | | -0.527561 | | 1 3 | 5 1 | 62 | | 0.309039 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.020612 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.026471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.198999 Printed all double excitations greater than 0.019986 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.366151 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366199 9.964784 Converged root to diff. -0.000048 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.218435413603402 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7693 % Double Excitation Contribution (+/-): 0.2763 % / 0.9544 % ||T1||/||T2|| : 8.9583 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 | 58 | | 0.944458 | | 1 3 | 3 1 | 60 | | -0.273081 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.034039 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.036103 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.024511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198765 Printed all double excitations greater than 0.022188 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 19044 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= 0.580147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5207387564 14.1700223731 2 0.5243703638 14.2688434366 3 0.5793256548 15.7642529764 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.063895751829875 @@ 4 2 -459.060264144457904 @@ 4 3 -459.005308853380029 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4778 % Double Excitation Contribution : 4.5222 % ||T1||/||T2|| : 4.5949 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 | 46 | | 0.685615 | | 3 2 | 1 1 | 23 | | 0.685615 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.056044 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.063247 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.056044 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.063247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.195426 Printed all double excitations greater than 0.042531 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6561 % Double Excitation Contribution : 4.3439 % ||T1||/||T2|| : 4.6927 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 | 46 | | 0.684134 | | 3 2 | 1 1 | 23 | | -0.684134 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.053246 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.053246 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.053246 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.053246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.195608 Printed all double excitations greater than 0.041684 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9378 % Double Excitation Contribution : 4.0622 % ||T1||/||T2|| : 4.8598 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 | 47 | | 0.684843 | | 3 2 | 2 1 | 24 | | -0.684835 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.008996 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.010331 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.008996 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.010332 | | 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | -0.010775 | | 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.029342 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | 0.016218 | | 4 2 2 1 | 9 2 1 1 | 55 2 | 155 | 0.008449 | | 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | 0.014887 | | 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | -0.012819 | | 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | 0.016975 | | 4 2 2 1 | 4 2 1 2 | 50 25 | 2450 | 0.027846 | | 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.013228 | | 4 2 2 1 | 10 2 1 2 | 56 25 | 2456 | -0.013321 | | 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | 0.017260 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.029342 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.014887 | | 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | -0.027846 | | 1 2 3 1 | 34 2 1 2 | 91 25 | 2491 | 0.013321 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.017260 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.029342 | | 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | 0.027846 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.014887 | | 3 1 1 2 | 2 2 2 1 | 25 48 | 4725 | -0.013321 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.017260 | | 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | 0.012820 | | 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | 0.010775 | | 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | -0.016976 | | 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | -0.029343 | | 3 1 1 2 | 2 15 2 1 | 25 61 | 6025 | 0.027846 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.016218 | | 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | 0.013228 | | 3 1 1 2 | 2 20 1 1 | 2 66 | 6502 | -0.008449 | | 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | 0.014887 | | 3 1 1 2 | 2 21 2 1 | 25 67 | 6625 | -0.013322 | | 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | 0.017260 | | 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.009638 | | 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.014271 | | 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | 0.015966 | | 4 1 2 2 | 4 12 1 1 | 50 58 | 5750 | 0.009638 | | 4 1 2 2 | 4 14 1 1 | 50 60 | 5950 | -0.014271 | | 4 1 2 2 | 1 15 1 1 | 47 61 | 6047 | 0.009638 | | 4 1 2 2 | 3 15 1 1 | 49 61 | 6049 | -0.014271 | | 4 1 2 2 | 8 15 1 1 | 54 61 | 6054 | 0.015966 | | 4 1 2 2 | 11 15 1 1 | 57 61 | 6057 | -0.008398 | | 4 1 2 2 | 4 19 1 1 | 50 65 | 6450 | 0.015967 | | 4 1 2 2 | 4 22 1 1 | 50 68 | 6750 | 0.008398 | | 4 1 2 2 | 4 24 1 1 | 50 70 | 6950 | 0.009334 | | 1 1 3 2 | 2 1 1 1 | 59 47 | 4659 | 0.009334 | | 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | -0.008398 | | 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | 0.008398 | | 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.009638 | | 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.014271 | | 1 1 3 2 | 2 15 1 1 | 59 61 | 6059 | 0.009334 | | 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | -0.015967 | | 1 1 3 2 | 33 24 1 1 | 90 70 | 6990 | -0.009334 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.018363 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.011057 | | 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | -0.015150 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.011786 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | -0.016137 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.010088 | | 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | 0.009131 | | 4 1 1 1 | 9 5 2 2 | 20 48 | 13216 | -0.011341 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.020146 | | 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.012269 | | 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | 0.009961 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | -0.018926 | | 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | -0.009178 | | 4 1 1 1 | 4 13 1 2 | 4 56 | 13744 | 0.008396 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.018363 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.011057 | | 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | 0.020924 | | 3 1 2 1 | 18 25 1 1 | 40 25 | 11672 | -0.009766 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.009965 | | 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.020923 | | 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | -0.010050 | | 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | 0.012149 | | 3 1 2 1 | 7 3 1 2 | 29 46 | 13089 | -0.009766 | | 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | 0.009965 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | -0.018926 | | 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | -0.020924 | | 2 1 3 1 | 18 25 1 1 | 63 25 | 11695 | 0.009766 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.009965 | | 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | 0.010326 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.018362 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | 0.015238 | | 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | 0.008889 | | 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | 0.011057 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | -0.032586 | | 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | -0.016409 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.014710 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | 0.018926 | | 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | -0.011102 | | 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | 0.008607 | | 2 1 3 1 | 9 9 1 2 | 54 52 | 13522 | 0.008504 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | 0.018926 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.013983 | | 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | -0.012149 | | 4 2 1 2 | 5 5 1 1 | 5 91 | 16125 | -0.009766 | | 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | 0.009965 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.013984 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.018363 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.015238 | | 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | -0.008889 | | 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | 0.011057 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | 0.016137 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.010088 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | 0.018926 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.020146 | | 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.012269 | | 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | -0.009961 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | 0.018926 | | 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | -0.010326 | | 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | 0.015150 | | 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.020924 | | 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | 0.010050 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | 0.032586 | | 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | 0.016409 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.014710 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | -0.018926 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.011786 | | 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | -0.009132 | | 2 2 3 2 | 19 6 1 1 | 64 92 | 16252 | 0.011341 | | 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | 0.011102 | | 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | -0.008607 | | 2 2 3 2 | 8 11 1 1 | 53 97 | 16581 | -0.008504 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | -0.018926 | | 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | 0.009178 | | 2 2 3 2 | 3 14 1 1 | 48 100 | 16780 | -0.008396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.195896 Printed all double excitations greater than 0.008062 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= 0.579326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520739 14.170039 2 0.524371 14.268856 3 0.579326 15.764271 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.005308206537961 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4778 % Double Excitation Contribution : 4.5222 % ||T1||/||T2|| : 4.5949 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 | 46 | | 0.685615 | | 3 2 | 1 1 | 23 | | 0.685615 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.056044 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.063247 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.056044 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.063247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.195426 Printed all double excitations greater than 0.042531 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6561 % Double Excitation Contribution : 4.3439 % ||T1||/||T2|| : 4.6927 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 | 46 | | 0.684134 | | 3 2 | 1 1 | 23 | | -0.684134 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.053246 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.053246 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.053246 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.053246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.195608 Printed all double excitations greater than 0.041684 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9378 % Double Excitation Contribution : 4.0622 % ||T1||/||T2|| : 4.8598 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 | 47 | | 0.684843 | | 3 2 | 2 1 | 24 | | -0.684835 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.008996 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.010331 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.008996 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.010332 | | 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | -0.010775 | | 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.029342 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | 0.016218 | | 4 2 2 1 | 9 2 1 1 | 55 2 | 155 | 0.008449 | | 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | 0.014887 | | 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | -0.012819 | | 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | 0.016975 | | 4 2 2 1 | 4 2 1 2 | 50 25 | 2450 | 0.027846 | | 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.013228 | | 4 2 2 1 | 10 2 1 2 | 56 25 | 2456 | -0.013321 | | 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | 0.017260 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.029342 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.014887 | | 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | -0.027846 | | 1 2 3 1 | 34 2 1 2 | 91 25 | 2491 | 0.013321 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.017260 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.029342 | | 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | 0.027846 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.014887 | | 3 1 1 2 | 2 2 2 1 | 25 48 | 4725 | -0.013321 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.017260 | | 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | 0.012820 | | 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | 0.010775 | | 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | -0.016976 | | 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | -0.029343 | | 3 1 1 2 | 2 15 2 1 | 25 61 | 6025 | 0.027846 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.016218 | | 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | 0.013228 | | 3 1 1 2 | 2 20 1 1 | 2 66 | 6502 | -0.008449 | | 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | 0.014887 | | 3 1 1 2 | 2 21 2 1 | 25 67 | 6625 | -0.013322 | | 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | 0.017260 | | 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.009638 | | 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.014271 | | 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | 0.015966 | | 4 1 2 2 | 4 12 1 1 | 50 58 | 5750 | 0.009638 | | 4 1 2 2 | 4 14 1 1 | 50 60 | 5950 | -0.014271 | | 4 1 2 2 | 1 15 1 1 | 47 61 | 6047 | 0.009638 | | 4 1 2 2 | 3 15 1 1 | 49 61 | 6049 | -0.014271 | | 4 1 2 2 | 8 15 1 1 | 54 61 | 6054 | 0.015967 | | 4 1 2 2 | 11 15 1 1 | 57 61 | 6057 | -0.008398 | | 4 1 2 2 | 4 19 1 1 | 50 65 | 6450 | 0.015967 | | 4 1 2 2 | 4 22 1 1 | 50 68 | 6750 | 0.008398 | | 4 1 2 2 | 4 24 1 1 | 50 70 | 6950 | 0.009334 | | 1 1 3 2 | 2 1 1 1 | 59 47 | 4659 | 0.009334 | | 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | -0.008398 | | 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | 0.008398 | | 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.009638 | | 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.014271 | | 1 1 3 2 | 2 15 1 1 | 59 61 | 6059 | 0.009334 | | 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | -0.015967 | | 1 1 3 2 | 33 24 1 1 | 90 70 | 6990 | -0.009334 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.018363 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.011057 | | 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | -0.015150 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.011786 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | -0.016137 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.010088 | | 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | 0.009131 | | 4 1 1 1 | 9 5 2 2 | 20 48 | 13216 | -0.011341 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.020146 | | 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.012269 | | 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | 0.009961 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | -0.018926 | | 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | -0.009178 | | 4 1 1 1 | 4 13 1 2 | 4 56 | 13744 | 0.008396 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.018363 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.011057 | | 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | 0.020924 | | 3 1 2 1 | 18 25 1 1 | 40 25 | 11672 | -0.009766 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.009965 | | 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.020923 | | 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | -0.010050 | | 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | 0.012149 | | 3 1 2 1 | 7 3 1 2 | 29 46 | 13089 | -0.009766 | | 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | 0.009965 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | -0.018926 | | 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | -0.020924 | | 2 1 3 1 | 18 25 1 1 | 63 25 | 11695 | 0.009766 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.009965 | | 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | 0.010326 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.018363 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | 0.015238 | | 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | 0.008889 | | 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | 0.011057 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | -0.032586 | | 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | -0.016409 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.014710 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | 0.018926 | | 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | -0.011102 | | 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | 0.008607 | | 2 1 3 1 | 9 9 1 2 | 54 52 | 13522 | 0.008504 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | 0.018926 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.013983 | | 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | -0.012149 | | 4 2 1 2 | 5 5 1 1 | 5 91 | 16125 | -0.009766 | | 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | 0.009965 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.013984 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.018363 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.015238 | | 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | -0.008889 | | 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | 0.011057 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | 0.016137 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.010088 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | 0.018926 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.020146 | | 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.012269 | | 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | -0.009961 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | 0.018926 | | 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | -0.010326 | | 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | 0.015150 | | 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.020924 | | 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | 0.010050 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | 0.032586 | | 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | 0.016409 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.014710 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | -0.018926 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.011786 | | 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | -0.009132 | | 2 2 3 2 | 19 6 1 1 | 64 92 | 16252 | 0.011341 | | 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | 0.011102 | | 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | -0.008607 | | 2 2 3 2 | 8 11 1 1 | 53 97 | 16581 | -0.008504 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | -0.018926 | | 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | 0.009178 | | 2 2 3 2 | 3 14 1 1 | 48 100 | 16780 | -0.008396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.195896 Printed all double excitations greater than 0.008062 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= 0.524371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520802 14.171745 2 0.524424 14.270315 Converged root to diff. -0.000054 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.060210057868687 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4937 % Double Excitation Contribution : 4.5063 % ||T1||/||T2|| : 4.6034 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 | 46 | | 0.685674 | | 3 2 | 1 1 | 23 | | 0.685674 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.055875 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.063114 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.055875 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.063114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.195442 Printed all double excitations greater than 0.042456 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6716 % Double Excitation Contribution : 4.3284 % ||T1||/||T2|| : 4.7014 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 | 46 | | 0.684192 | | 3 2 | 1 1 | 23 | | -0.684192 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.053078 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.053078 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.053078 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.053078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.195624 Printed all double excitations greater than 0.041610 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.520802 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520805 14.171816 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.063829847325337 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4937 % Double Excitation Contribution : 4.5063 % ||T1||/||T2|| : 4.6034 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 | 46 | | 0.685674 | | 3 2 | 1 1 | 23 | | 0.685674 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.055875 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.063114 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.055875 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.063114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.195442 Printed all double excitations greater than 0.042456 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 38020 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= 0.554404 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5101818684 13.8827548391 2 0.5253898140 14.2965840898 3 0.5542650534 15.0823193216 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.074452639777007 @@ 4 2 -459.059244694179142 @@ 4 3 -459.030369454837967 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8727 % Double Excitation Contribution (+/-): 0.2036 % / 0.9237 % ||T1||/||T2|| : 9.3652 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 | 46 | | 0.690749 | | 3 2 | 1 1 | 23 | | 0.690749 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.025400 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.025400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198869 Printed all double excitations greater than 0.021235 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6577 % Double Excitation Contribution (+/-): 0.2250 % / 1.1173 % ||T1||/||T2|| : 8.5732 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 | 46 | | 0.696167 | | 3 2 | 1 1 | 23 | | -0.696167 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.030731 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.030731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198653 Printed all double excitations greater than 0.023171 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1254 % Double Excitation Contribution (+/-): 0.1435 % / 0.7311 % ||T1||/||T2|| : 10.6457 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 | 47 | | 0.689053 | | 3 2 | 2 1 | 24 | | 0.689053 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003894 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.003894 | | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.004906 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005313 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.004906 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005313 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.004100 | | 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | -0.005278 | | 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | -0.007216 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.004242 | | 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.005065 | | 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | 0.006124 | | 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | 0.003916 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.004198 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.014702 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.007510 | | 1 2 3 1 | 2 2 1 2 | 59 25 | (-) 2459 | 0.004092 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | 0.004910 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | -0.013064 | | 1 2 3 1 | 34 2 1 2 | 91 25 | (-) 2491 | 0.006613 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.008140 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.004198 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.014702 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | 0.004910 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | 0.013064 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.007510 | | 3 1 1 2 | 2 2 2 1 | 25 48 | (-) 4725 | -0.006613 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.008140 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.004100 | | 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | 0.005278 | | 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | -0.007216 | | 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | 0.006124 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.004242 | | 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | -0.003916 | | 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.005065 | | 3 1 1 2 | 2 24 2 1 | 25 70 | (-) 6925 | -0.004092 | | 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | 0.005743 | | 4 1 2 2 | 4 3 1 1 | 50 49 | (-) 4850 | -0.005300 | | 4 1 2 2 | 4 12 1 1 | 50 58 | (-) 5750 | -0.005592 | | 4 1 2 2 | 4 14 1 1 | 50 60 | (-) 5950 | 0.007768 | | 4 1 2 2 | 1 15 1 1 | 47 61 | (+) 6047 | -0.005211 | | 4 1 2 2 | 1 15 1 1 | 47 61 | (-) 6047 | -0.005592 | | 4 1 2 2 | 2 15 1 1 | 48 61 | (+) 6048 | -0.004749 | | 4 1 2 2 | 3 15 1 1 | 49 61 | (+) 6049 | 0.006277 | | 4 1 2 2 | 3 15 1 1 | 49 61 | (-) 6049 | 0.007768 | | 4 1 2 2 | 8 15 1 1 | 54 61 | (-) 6054 | -0.008175 | | 4 1 2 2 | 11 15 1 1 | 57 61 | (-) 6057 | 0.004333 | | 4 1 2 2 | 4 19 1 1 | 50 65 | (+) 6450 | 0.006849 | | 4 1 2 2 | 4 19 1 1 | 50 65 | (-) 6450 | -0.008175 | | 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | 0.005462 | | 4 1 2 2 | 4 22 1 1 | 50 68 | (-) 6750 | -0.004333 | | 4 1 2 2 | 5 22 1 1 | 51 68 | (+) 6751 | -0.004511 | | 4 1 2 2 | 4 24 1 1 | 50 70 | (-) 6950 | -0.004825 | | 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | -0.003890 | | 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | 0.003890 | | 1 1 3 2 | 2 15 1 1 | 59 61 | (-) 6059 | -0.004825 | | 1 1 3 2 | 35 15 1 1 | 92 61 | (-) 6092 | -0.005300 | | 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | 0.005743 | | 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | 0.003782 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.007311 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | 0.005964 | | 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | 0.003893 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.008173 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | -0.004878 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (-) 13148 | -0.003810 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.005088 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.004619 | | 4 1 1 1 | 9 5 2 2 | 20 48 | (-) 13216 | -0.005755 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | -0.007573 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.004028 | | 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.006220 | | 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | 0.005101 | | 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.004833 | | 4 1 1 1 | 4 13 1 2 | 4 56 | (-) 13744 | 0.004339 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.005676 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (-) 13015 | 0.004156 | | 3 1 2 1 | 4 2 1 2 | 26 45 | (+) 13018 | 0.003920 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | 0.004350 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.010806 | | 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | -0.005127 | | 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | 0.006016 | | 3 1 2 1 | 7 3 1 2 | 29 46 | (-) 13089 | -0.004972 | | 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | 0.005203 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | -0.009622 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.004276 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (+) 13040 | -0.005760 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.009543 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.007701 | | 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | 0.004475 | | 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.005622 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.016405 | | 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | -0.005692 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.007013 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | 0.006157 | | 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | -0.005484 | | 2 1 3 1 | 3 11 1 2 | 48 54 | (-) 13652 | 0.003794 | | 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | 0.005102 | | 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | 0.006016 | | 4 2 1 2 | 5 5 1 1 | 5 91 | (-) 16125 | 0.004972 | | 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | -0.005203 | | 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | 0.005102 | | 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | 0.003782 | | 3 2 2 2 | 22 3 1 1 | 44 89 | (-) 16028 | 0.004156 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (+) 16076 | 0.005760 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | 0.009542 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.007701 | | 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | 0.004475 | | 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.005622 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.005676 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.008173 | | 3 2 2 2 | 19 5 1 1 | 41 91 | (-) 16161 | -0.003810 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.005088 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | -0.009622 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | 0.004878 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | -0.007573 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (+) 16555 | -0.003920 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.006220 | | 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | 0.005101 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.004276 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.007311 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | 0.005964 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.004350 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | -0.010806 | | 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | -0.005127 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.016405 | | 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | -0.005692 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.007013 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | 0.006157 | | 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | 0.003893 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.004619 | | 2 2 3 2 | 19 6 1 1 | 64 92 | (-) 16252 | -0.005755 | | 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | -0.005484 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.004028 | | 2 2 3 2 | 2 13 1 1 | 47 99 | (-) 16711 | 0.003794 | | 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.004833 | | 2 2 3 2 | 3 14 1 1 | 48 100 | (-) 16780 | 0.004339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.199123 Printed all double excitations greater than 0.003741 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= 0.554265 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.510182 13.882754 2 0.525390 14.296583 3 0.554265 15.082320 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.030369430299288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8727 % Double Excitation Contribution (+/-): 0.2036 % / 0.9237 % ||T1||/||T2|| : 9.3652 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 | 46 | | 0.690749 | | 3 2 | 1 1 | 23 | | 0.690749 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.025400 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.025400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198869 Printed all double excitations greater than 0.021235 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6577 % Double Excitation Contribution (+/-): 0.2250 % / 1.1173 % ||T1||/||T2|| : 8.5732 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 | 46 | | 0.696167 | | 3 2 | 1 1 | 23 | | -0.696167 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.030731 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.030731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198653 Printed all double excitations greater than 0.023171 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1254 % Double Excitation Contribution (+/-): 0.1435 % / 0.7311 % ||T1||/||T2|| : 10.6457 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 | 47 | | 0.689053 | | 3 2 | 2 1 | 24 | | 0.689053 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003894 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.003894 | | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.004906 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005313 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.004906 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005313 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.004100 | | 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | -0.005278 | | 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | -0.007216 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.004242 | | 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.005065 | | 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | 0.006124 | | 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | 0.003916 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.004198 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.014702 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.007510 | | 1 2 3 1 | 2 2 1 2 | 59 25 | (-) 2459 | 0.004092 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | 0.004910 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | -0.013064 | | 1 2 3 1 | 34 2 1 2 | 91 25 | (-) 2491 | 0.006613 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.008140 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.004198 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.014702 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | 0.004910 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | 0.013064 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.007510 | | 3 1 1 2 | 2 2 2 1 | 25 48 | (-) 4725 | -0.006613 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.008140 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.004100 | | 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | 0.005278 | | 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | -0.007216 | | 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | 0.006124 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.004242 | | 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | -0.003916 | | 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.005065 | | 3 1 1 2 | 2 24 2 1 | 25 70 | (-) 6925 | -0.004092 | | 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | 0.005743 | | 4 1 2 2 | 4 3 1 1 | 50 49 | (-) 4850 | -0.005300 | | 4 1 2 2 | 4 12 1 1 | 50 58 | (-) 5750 | -0.005592 | | 4 1 2 2 | 4 14 1 1 | 50 60 | (-) 5950 | 0.007768 | | 4 1 2 2 | 1 15 1 1 | 47 61 | (+) 6047 | -0.005211 | | 4 1 2 2 | 1 15 1 1 | 47 61 | (-) 6047 | -0.005592 | | 4 1 2 2 | 2 15 1 1 | 48 61 | (+) 6048 | -0.004749 | | 4 1 2 2 | 3 15 1 1 | 49 61 | (+) 6049 | 0.006277 | | 4 1 2 2 | 3 15 1 1 | 49 61 | (-) 6049 | 0.007768 | | 4 1 2 2 | 8 15 1 1 | 54 61 | (-) 6054 | -0.008175 | | 4 1 2 2 | 11 15 1 1 | 57 61 | (-) 6057 | 0.004333 | | 4 1 2 2 | 4 19 1 1 | 50 65 | (+) 6450 | 0.006849 | | 4 1 2 2 | 4 19 1 1 | 50 65 | (-) 6450 | -0.008175 | | 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | 0.005462 | | 4 1 2 2 | 4 22 1 1 | 50 68 | (-) 6750 | -0.004333 | | 4 1 2 2 | 5 22 1 1 | 51 68 | (+) 6751 | -0.004511 | | 4 1 2 2 | 4 24 1 1 | 50 70 | (-) 6950 | -0.004825 | | 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | -0.003890 | | 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | 0.003890 | | 1 1 3 2 | 2 15 1 1 | 59 61 | (-) 6059 | -0.004825 | | 1 1 3 2 | 35 15 1 1 | 92 61 | (-) 6092 | -0.005300 | | 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | 0.005743 | | 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | 0.003782 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.007311 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | 0.005964 | | 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | 0.003893 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.008173 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | -0.004878 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (-) 13148 | -0.003810 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.005088 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.004619 | | 4 1 1 1 | 9 5 2 2 | 20 48 | (-) 13216 | -0.005755 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | -0.007573 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.004028 | | 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.006220 | | 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | 0.005101 | | 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.004833 | | 4 1 1 1 | 4 13 1 2 | 4 56 | (-) 13744 | 0.004339 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.005676 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (-) 13015 | 0.004156 | | 3 1 2 1 | 4 2 1 2 | 26 45 | (+) 13018 | 0.003920 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | 0.004350 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.010806 | | 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | -0.005127 | | 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | 0.006016 | | 3 1 2 1 | 7 3 1 2 | 29 46 | (-) 13089 | -0.004972 | | 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | 0.005203 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | -0.009622 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.004276 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (+) 13040 | -0.005760 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.009543 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.007701 | | 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | 0.004475 | | 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.005622 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.016405 | | 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | -0.005692 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.007013 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | 0.006157 | | 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | -0.005484 | | 2 1 3 1 | 3 11 1 2 | 48 54 | (-) 13652 | 0.003794 | | 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | 0.005102 | | 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | 0.006016 | | 4 2 1 2 | 5 5 1 1 | 5 91 | (-) 16125 | 0.004972 | | 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | -0.005203 | | 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | 0.005102 | | 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | 0.003782 | | 3 2 2 2 | 22 3 1 1 | 44 89 | (-) 16028 | 0.004156 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (+) 16076 | 0.005760 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | 0.009542 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.007701 | | 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | 0.004475 | | 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.005622 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.005676 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.008173 | | 3 2 2 2 | 19 5 1 1 | 41 91 | (-) 16161 | -0.003810 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.005088 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | -0.009622 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | 0.004878 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | -0.007573 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (+) 16555 | -0.003920 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.006220 | | 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | 0.005101 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.004276 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.007311 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | 0.005964 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.004350 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | -0.010806 | | 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | -0.005127 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.016405 | | 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | -0.005692 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.007013 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | 0.006157 | | 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | 0.003893 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.004619 | | 2 2 3 2 | 19 6 1 1 | 64 92 | (-) 16252 | -0.005755 | | 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | -0.005484 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.004028 | | 2 2 3 2 | 2 13 1 1 | 47 99 | (-) 16711 | 0.003794 | | 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.004833 | | 2 2 3 2 | 3 14 1 1 | 48 100 | (-) 16780 | 0.004339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.199123 Printed all double excitations greater than 0.003741 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= 0.525390 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.510208 13.883453 2 0.525419 14.297382 Converged root to diff. -0.000029 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.059215373758036 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8747 % Double Excitation Contribution (+/-): 0.2032 % / 0.9221 % ||T1||/||T2|| : 9.3736 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 | 46 | | 0.690757 | | 3 2 | 1 1 | 23 | | 0.690757 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.025361 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.025361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198871 Printed all double excitations greater than 0.021216 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6602 % Double Excitation Contribution (+/-): 0.2246 % / 1.1153 % ||T1||/||T2|| : 8.5811 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 | 46 | | 0.696177 | | 3 2 | 1 1 | 23 | | -0.696177 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.030693 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.030693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198656 Printed all double excitations greater than 0.023150 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.510208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.510203 13.883341 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.074431081686669 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8747 % Double Excitation Contribution (+/-): 0.2032 % / 0.9221 % ||T1||/||T2|| : 9.3736 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 | 46 | | 0.690757 | | 3 2 | 1 1 | 23 | | 0.690757 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.025361 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.025361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198871 Printed all double excitations greater than 0.021216 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -459.3324024240 Total MP2 energy: -459.5573191800 Total CC2 energy: -459.5578619985 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5256282 | 14.30307 | 115362.052 | 97.70 | | ^1A1 | 2 | 0.5676644 | 15.44693 | 124587.936 | 97.02 | | ^1A1 | 3 | 0.5743608 | 15.62915 | 126057.629 | 95.65 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4922493 | 13.39478 | 108036.227 | 99.43 | | ^3A1 | 2 | 0.5135819 | 13.97527 | 112718.201 | 99.26 | | ^3A1 | 3 | 0.5251135 | 14.28907 | 115249.100 | 99.48 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3794584 | 10.32559 | 83281.499 | 97.02 | | ^1B1 | 2 | 0.4565336 | 12.42291 | 100197.539 | 97.35 | | ^1B1 | 3 | 0.5161196 | 14.04433 | 113275.152 | 97.23 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3687655 | 10.03462 | 80934.666 | 99.14 | | ^3B1 | 2 | 0.4251261 | 11.56827 | 93304.387 | 99.35 | | ^3B1 | 3 | 0.4998309 | 13.60109 | 109700.208 | 99.17 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3794584 | 10.32559 | 83281.499 | 97.02 | | ^1B2 | 2 | 0.4565336 | 12.42291 | 100197.539 | 97.35 | | ^1B2 | 3 | 0.5161196 | 14.04433 | 113275.152 | 97.23 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3687655 | 10.03462 | 80934.666 | 99.14 | | ^3B2 | 2 | 0.4251261 | 11.56827 | 93304.387 | 99.35 | | ^3B2 | 3 | 0.4998309 | 13.60109 | 109700.208 | 99.17 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5256283 | 14.30307 | 115362.086 | 97.20 | | ^1A2 | 2 | 0.5292015 | 14.40031 | 116146.312 | 97.34 | | ^1A2 | 3 | 0.5862129 | 15.95166 | 128658.856 | 97.70 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5135822 | 13.97528 | 112718.257 | 99.26 | | ^3A2 | 2 | 0.5303994 | 14.43290 | 116409.220 | 99.14 | | ^3A2 | 3 | 0.5581262 | 15.18739 | 122494.538 | 99.47 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.0322338081 2 ^1A1 -458.9901975896 3 ^1A1 -458.9835011744 1 ^3A1 -459.0656127265 2 ^3A1 -459.0442800801 3 ^3A1 -459.0327484545 1 ^1B1 -459.1784035648 2 ^1B1 -459.1013284155 3 ^1B1 -459.0417424243 1 ^3B1 -459.1890965252 2 ^3B1 -459.1327359290 3 ^3B1 -459.0580310701 1 ^1B2 -459.1784035648 2 ^1B2 -459.1013284155 3 ^1B2 -459.0417424243 1 ^3B2 -459.1890965252 2 ^3B2 -459.1327359290 3 ^3B2 -459.0580310701 1 ^1A2 -459.0322336566 2 ^1A2 -459.0286604581 3 ^1A2 -458.9716491120 1 ^3A2 -459.0442798264 2 ^3A2 -459.0274625598 3 ^3A2 -458.9997358112 Total SCF energy: -459.3324024240 Total RSTAR energy: -459.5578619985 Total CCSD energy: -459.5756722098 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5226004 | 14.22068 | 114697.524 | 96.79 | | ^1A1 | 2 | 0.5641464 | 15.35120 | 123815.825 | 95.04 | | ^1A1 | 3 | 0.5689633 | 15.48228 | 124873.014 | 94.73 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4910945 | 13.36336 | 107782.784 | 99.28 | | ^3A1 | 2 | 0.5115802 | 13.92081 | 112278.882 | 99.06 | | ^3A1 | 3 | 0.5222136 | 14.21015 | 114612.629 | 99.28 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3784986 | 10.29947 | 83070.846 | 96.30 | | ^1B1 | 2 | 0.4535901 | 12.34282 | 99551.528 | 96.36 | | ^1B1 | 3 | 0.5128306 | 13.95483 | 112553.303 | 96.17 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3676181 | 10.00340 | 80682.837 | 98.98 | | ^3B1 | 2 | 0.4228301 | 11.50579 | 92800.490 | 99.14 | | ^3B1 | 3 | 0.4975674 | 13.53950 | 109203.426 | 98.96 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3784986 | 10.29947 | 83070.846 | 96.30 | | ^1B2 | 2 | 0.4535901 | 12.34282 | 99551.528 | 96.36 | | ^1B2 | 3 | 0.5128306 | 13.95483 | 112553.303 | 96.17 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3676181 | 10.00340 | 80682.837 | 98.98 | | ^3B2 | 2 | 0.4228301 | 11.50579 | 92800.490 | 99.14 | | ^3B2 | 3 | 0.4975674 | 13.53950 | 109203.426 | 98.96 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5226002 | 14.22067 | 114697.481 | 96.15 | | ^1A2 | 2 | 0.5262193 | 14.31916 | 115491.783 | 96.36 | | ^1A2 | 3 | 0.5801468 | 15.78660 | 127327.495 | 96.37 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5115807 | 13.92082 | 112278.978 | 99.06 | | ^3A2 | 2 | 0.5268978 | 14.33762 | 115640.691 | 98.88 | | ^3A2 | 3 | 0.5544040 | 15.08610 | 121677.611 | 99.22 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.0530718310 2 ^1A1 -459.0115257982 3 ^1A1 -459.0067088910 1 ^3A1 -459.0845777049 2 ^3A1 -459.0640919747 3 ^3A1 -459.0534586448 1 ^1B1 -459.1971735837 2 ^1B1 -459.1220820699 3 ^1B1 -459.0628416236 1 ^3B1 -459.2080541528 2 ^3B1 -459.1528420632 3 ^3B1 -459.0781047834 1 ^1B2 -459.1971735837 2 ^1B2 -459.1220820699 3 ^1B2 -459.0628416236 1 ^3B2 -459.2080541528 2 ^3B2 -459.1528420632 3 ^3B2 -459.0781047834 1 ^1A2 -459.0530720288 2 ^1A2 -459.0494529205 3 ^1A2 -458.9955254517 1 ^3A2 -459.0640915416 2 ^3A2 -459.0487744466 3 ^3A2 -459.0212682177 Total SCF energy: -459.3324024240 Total RSTAR energy: -459.5756722098 Total CC3 energy: -459.5846345082 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5208075 | 14.17189 | 114304.028 | 96.27 | | ^1A1 | 2 | 0.5611521 | 15.26973 | 123158.659 | 93.72 | | ^1A1 | 3 | 0.5653484 | 15.38391 | 124079.639 | 93.58 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4905431 | 13.34836 | 107661.757 | 99.16 | | ^3A1 | 2 | 0.5102069 | 13.88344 | 111977.472 | 98.88 | | ^3A1 | 3 | 0.5219853 | 14.20394 | 114562.541 | 99.18 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3764982 | 10.24504 | 82631.810 | 95.59 | | ^1B1 | 2 | 0.4519557 | 12.29834 | 99192.816 | 95.78 | | ^1B1 | 3 | 0.5110169 | 13.90548 | 112155.248 | 95.52 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3661991 | 9.96478 | 80371.411 | 98.77 | | ^3B1 | 2 | 0.4221330 | 11.48682 | 92647.488 | 99.00 | | ^3B1 | 3 | 0.4961119 | 13.49989 | 108883.985 | 98.74 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3764982 | 10.24504 | 82631.810 | 95.59 | | ^1B2 | 2 | 0.4519557 | 12.29834 | 99192.816 | 95.78 | | ^1B2 | 3 | 0.5110169 | 13.90548 | 112155.248 | 95.52 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3661991 | 9.96478 | 80371.411 | 98.77 | | ^3B2 | 2 | 0.4221330 | 11.48682 | 92647.488 | 99.00 | | ^3B2 | 3 | 0.4961119 | 13.49989 | 108883.985 | 98.74 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5208047 | 14.17182 | 114303.410 | 95.49 | | ^1A2 | 2 | 0.5244245 | 14.27032 | 115097.862 | 95.67 | | ^1A2 | 3 | 0.5793263 | 15.76427 | 127147.425 | 95.94 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5102034 | 13.88334 | 111976.708 | 98.87 | | ^3A2 | 2 | 0.5254191 | 14.29738 | 115316.170 | 98.66 | | ^3A2 | 3 | 0.5542651 | 15.08232 | 121647.123 | 99.13 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.0638270302 2 ^1A1 -459.0234823614 3 ^1A1 -459.0192860694 1 ^3A1 -459.0940914469 2 ^3A1 -459.0744275998 3 ^3A1 -459.0626491595 1 ^1B1 -459.2081362771 2 ^1B1 -459.1326787813 3 ^1B1 -459.0736175938 1 ^3B1 -459.2184354136 2 ^3B1 -459.1625014904 3 ^3B1 -459.0885225626 1 ^1B2 -459.2081362771 2 ^1B2 -459.1326787813 3 ^1B2 -459.0736175938 1 ^3B2 -459.2184354136 2 ^3B2 -459.1625014904 3 ^3B2 -459.0885225626 1 ^1A2 -459.0638298473 2 ^1A2 -459.0602100579 3 ^1A2 -459.0053082065 1 ^3A2 -459.0744310817 2 ^3A2 -459.0592153738 3 ^3A2 -459.0303694303 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 9657.922 2431.003 Date and time (Linux) : Wed Jan 22 18:43:58 2020 Host name : nazare095.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 hours 41 minutes 3 seconds Total wall time used in DALTON: 40 minutes 32 seconds Date and time (Linux) : Wed Jan 22 18:43:58 2020 Host name : nazare095.cluster