************************************************************************ *************** 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 16:03:04 2020 Host name : nazare014.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/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 2 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=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 2.800 ******************************************************************* *********** 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: 6.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 6 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 8.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 8 : "/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 ---------------------------- 8 : 0.00000000 0.00000000 1.20021797 Isotope 1 6 : 0.00000000 0.00000000 -1.59978203 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 --------------- C 12.000000 O 15.994915 Total mass: 27.994915 amu Natural abundance: 98.663 % 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 ---------------------------------------------------------------------- C 1 6.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] O 1 8.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 14.0000 166 140 ---------------------------------------------------------------------- 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 C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.5997820318 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2002179682 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 C z 3 2 O z 6 Symmetry B1 ( 2) 3 C x 1 4 O x 4 Symmetry B2 ( 3) 5 C y 2 6 O y 5 Interatomic separations (in Angstrom): -------------------------------------- C O ------ ------ C : 0.000000 O : 1.481696 0.000000 Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.481696 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 15.052282 0.000000 1.000000 0.000000 IC 15.052282 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 33574.91 MHz ( 1.119938 cm-1) @ Nuclear repulsion energy : 17.142857142857 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 60 32 32 16 Symmetry A1 ( 1) 1 C s 1 2 C s 2 3 C s 3 4 C s 4 5 C s 5 6 C pz 8 7 C pz 11 8 C pz 14 9 C pz 17 10 C dxx 18 11 C dyy 21 12 C dzz 23 13 C dxx 24 14 C dyy 27 15 C dzz 29 16 C dxx 30 17 C dyy 33 18 C dzz 35 19 C fxxz 38 20 C fyyz 43 21 C fzzz 45 22 C fxxz 48 23 C fyyz 53 24 C fzzz 55 25 C g500 56 26 C g500 59 27 C g500 61 28 C g500 66 29 C g500 68 30 C g500 70 31 O s 71 32 O s 72 33 O s 73 34 O s 74 35 O s 75 36 O pz 78 37 O pz 81 38 O pz 84 39 O pz 87 40 O dxx 88 41 O dyy 91 42 O dzz 93 43 O dxx 94 44 O dyy 97 45 O dzz 99 46 O dxx 100 47 O dyy 103 48 O dzz 105 49 O fxxz 108 50 O fyyz 113 51 O fzzz 115 52 O fxxz 118 53 O fyyz 123 54 O fzzz 125 55 O g500 126 56 O g500 129 57 O g500 131 58 O g500 136 59 O g500 138 60 O g500 140 Symmetry B1 ( 2) 61 C px 6 62 C px 9 63 C px 12 64 C px 15 65 C dxz 20 66 C dxz 26 67 C dxz 32 68 C fxxx 36 69 C fxyy 39 70 C fxzz 41 71 C fxxx 46 72 C fxyy 49 73 C fxzz 51 74 C g500 58 75 C g500 63 76 C g500 65 77 O px 76 78 O px 79 79 O px 82 80 O px 85 81 O dxz 90 82 O dxz 96 83 O dxz 102 84 O fxxx 106 85 O fxyy 109 86 O fxzz 111 87 O fxxx 116 88 O fxyy 119 89 O fxzz 121 90 O g500 128 91 O g500 133 92 O g500 135 Symmetry B2 ( 3) 93 C py 7 94 C py 10 95 C py 13 96 C py 16 97 C dyz 22 98 C dyz 28 99 C dyz 34 100 C fxxy 37 101 C fyyy 42 102 C fyzz 44 103 C fxxy 47 104 C fyyy 52 105 C fyzz 54 106 C g500 60 107 C g500 67 108 C g500 69 109 O py 77 110 O py 80 111 O py 83 112 O py 86 113 O dyz 92 114 O dyz 98 115 O dyz 104 116 O fxxy 107 117 O fyyy 112 118 O fyzz 114 119 O fxxy 117 120 O fyyy 122 121 O fyzz 124 122 O g500 130 123 O g500 137 124 O g500 139 Symmetry A2 ( 4) 125 C dxy 19 126 C dxy 25 127 C dxy 31 128 C fxyz 40 129 C fxyz 50 130 C g500 57 131 C g500 62 132 C g500 64 133 O dxy 89 134 O dxy 95 135 O dxy 101 136 O fxyz 110 137 O fxyz 120 138 O g500 127 139 O g500 132 140 O g500 134 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 0.00305155 0.00775628 0.02587215 Time used in DERHAM is 0.12 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.27 seconds Total CPU time used in HERMIT: 4.58 seconds Total wall time used in HERMIT: 1.16 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -20.682295 -11.340570 -1.431530 -0.805597 -0.509604 -0.235305 Huckel EWMO eigenvalues for symmetry : 2 -0.663801 -0.359299 Huckel EWMO eigenvalues for symmetry : 3 -0.663801 -0.359299 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 16:03:05 2020 Host name : nazare014.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 1.17 seconds WALL time used in FORMSUP is 0.59 seconds @ 1 -112.397564521 2.06D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 2.000048 @ MULPOP C 0.80; O -0.80; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.510365821 1.41D+00 -1.13D-01 5 1 1 0 Virial theorem: -V/T = 2.018864 @ MULPOP C 0.02; O -0.02; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -112.601730444 2.57D-01 -9.14D-02 5 1 1 0 Virial theorem: -V/T = 2.006370 @ MULPOP C 0.43; O -0.43; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -112.605433952 8.45D-02 -3.70D-03 5 1 1 0 Virial theorem: -V/T = 2.008475 @ MULPOP C 0.42; O -0.42; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -112.606430479 3.60D-02 -9.97D-04 5 1 1 0 Virial theorem: -V/T = 2.008519 @ MULPOP C 0.41; O -0.41; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -112.606823574 2.02D-02 -3.93D-04 5 1 1 0 Virial theorem: -V/T = 2.008445 @ MULPOP C 0.42; O -0.42; 6 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 7 -112.606926541 2.30D-03 -1.03D-04 5 1 1 0 Virial theorem: -V/T = 2.008454 @ MULPOP C 0.42; O -0.42; ----------------------------------------------------------------------------- @ 8 -112.606927892 3.73D-04 -1.35D-06 5 1 1 0 Virial theorem: -V/T = 2.008450 @ MULPOP C 0.42; O -0.42; ----------------------------------------------------------------------------- @ 9 -112.606927919 3.71D-05 -2.78D-08 5 1 1 0 Virial theorem: -V/T = 2.008448 @ MULPOP C 0.42; O -0.42; ----------------------------------------------------------------------------- @ 10 -112.606927920 4.66D-06 -1.50D-10 5 1 1 0 Virial theorem: -V/T = 2.008448 @ MULPOP C 0.42; O -0.42; ----------------------------------------------------------------------------- @ 11 -112.606927920 6.86D-07 -1.31D-12 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -112.606927919589 6.86D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 14 Orbital occupations : 5 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -20.65424169 -11.49281704 -1.32148737 -0.79581421 -0.55119433 0.18730054 0.19355279 0.39683720 0.45936649 0.54966857 0.70871900 0.78948072 0.87933354 1.21329617 1.27393222 1.54747963 1.69155678 1.85949118 1.98953459 2.00235866 2.09219609 2.46133984 2.52079715 3.45300286 3.57229842 2 B1 -0.52156168 0.02373687 0.27743669 0.57042386 0.69571597 0.96540075 1.52015584 1.79196833 1.83703255 1.98315832 2.25164258 2.55510088 3.43410919 3.87084164 3.92847668 4.14670409 4.69527776 5.04985968 6.12219771 6.14244924 6.28269798 3 B2 -0.52156168 0.02373687 0.27743669 0.57042386 0.69571597 0.96540075 1.52015584 1.79196833 1.83703255 1.98315832 2.25164258 2.55510088 3.43410919 3.87084164 3.92847668 4.14670409 4.69527776 5.04985968 6.12219771 6.14244924 6.28269798 4 A2 0.54966857 1.27393222 1.69155678 2.00235866 3.57229842 3.78254537 4.19283307 4.99904215 5.40801422 6.23003709 7.34462271 9.33059306 9.58687351 11.65820000 12.13650534 21.43967642 E(LUMO) : 0.02373687 au (symmetry 2) - E(HOMO) : -0.52156168 au (symmetry 2) ------------------------------------------ gap : 0.54529855 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.534 0.930 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.606927919589 @ Nuclear repulsion: 17.142857142857 @ Electronic energy: -129.749785062446 @ Final gradient norm: 0.000000686035 Date and time (Linux) : Wed Jan 22 16:03:06 2020 Host name : nazare014.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 C :s -0.0000 1.0022 -0.0051 -0.0035 0.0012 -0.0121 0.0018 2 C :s -0.0000 0.0065 0.3043 0.8518 0.3704 0.3444 0.1262 3 C :s 0.0008 0.0058 0.0064 0.0215 -0.0340 1.3361 -0.4105 4 C :s -0.0028 -0.0146 -0.0438 -0.0031 0.0861 0.1169 0.4121 5 C :s -0.0000 -0.0057 -0.0513 -0.1177 0.1724 -5.6451 3.1041 6 C :pz 0.0002 0.0178 0.1838 -0.0187 -0.7009 -0.0949 0.2513 7 C :pz -0.0000 -0.0098 0.0035 0.0041 0.0032 0.2608 0.1459 8 C :pz -0.0017 -0.0103 -0.0645 -0.0228 0.0812 -1.2780 -0.3543 9 C :pz -0.0001 -0.0043 -0.0358 -0.0201 0.1055 0.5147 2.1489 10 C :dxx -0.0001 -0.0008 -0.0010 0.0013 0.0040 -0.0252 0.0010 11 C :dyy -0.0001 -0.0008 -0.0010 0.0013 0.0040 -0.0252 0.0010 12 C :dzz 0.0003 -0.0016 0.0033 0.0043 -0.0009 -0.0147 0.0162 13 C :dxx 0.0008 0.0036 -0.0039 -0.0036 -0.0077 0.3042 -0.0328 14 C :dyy 0.0008 0.0036 -0.0039 -0.0036 -0.0077 0.3042 -0.0328 15 C :dzz -0.0015 0.0076 0.0082 -0.0068 -0.0266 0.2402 -0.1710 16 C :dxx 0.0001 0.0013 -0.0035 0.0063 -0.0100 0.9107 -0.2931 17 C :dyy 0.0001 0.0013 -0.0035 0.0063 -0.0100 0.9107 -0.2931 18 C :dzz -0.0003 0.0015 0.0035 0.0059 -0.0112 0.9216 0.0786 22 C :fxxz 0.0001 0.0005 0.0028 0.0009 -0.0037 0.1292 0.0700 23 C :fyyz 0.0001 0.0005 0.0028 0.0009 -0.0037 0.1292 0.0700 24 C :fzzz -0.0001 0.0008 0.0051 0.0010 -0.0022 0.1246 0.1170 26 C :g500 -0.0001 -0.0005 0.0002 0.0010 0.0012 -0.0152 -0.0043 30 C :g500 0.0001 -0.0006 0.0004 0.0011 0.0007 -0.0034 0.0137 31 O :s 1.0017 -0.0001 -0.0081 -0.0003 0.0019 0.0019 -0.0282 32 O :s 0.0060 0.0003 0.8622 -0.3862 0.1085 0.0326 -0.3793 33 O :s 0.0003 -0.0002 0.0055 -0.0061 0.0017 -0.0379 0.3431 34 O :s -0.0027 -0.0006 -0.0108 -0.0046 0.0020 -0.0447 0.4304 35 O :s -0.0020 -0.0000 -0.0332 -0.0595 0.0376 0.3792 -4.4476 36 O :pz -0.0096 -0.0003 -0.0943 -0.4189 0.6078 0.1140 0.2367 37 O :pz 0.0068 -0.0009 0.0048 0.0067 -0.0016 -0.0398 0.0658 38 O :pz -0.0005 0.0038 -0.0252 -0.0013 -0.0136 0.1337 -0.2321 39 O :pz 0.0020 0.0002 0.0130 0.0208 0.0222 -0.0153 1.2288 40 O :dxx -0.0007 -0.0000 0.0020 -0.0016 0.0009 -0.0010 0.0106 41 O :dyy -0.0007 -0.0000 0.0020 -0.0016 0.0009 -0.0010 0.0106 43 O :dxx 0.0019 -0.0000 -0.0036 -0.0003 0.0010 -0.0036 0.0203 44 O :dyy 0.0019 -0.0000 -0.0036 -0.0003 0.0010 -0.0036 0.0203 45 O :dzz 0.0013 -0.0000 -0.0005 0.0041 -0.0040 -0.0046 0.0421 46 O :dxx 0.0002 -0.0002 0.0024 -0.0036 0.0031 -0.0436 0.3662 47 O :dyy 0.0002 -0.0002 0.0024 -0.0036 0.0031 -0.0436 0.3662 48 O :dzz 0.0010 -0.0005 0.0121 0.0112 -0.0179 -0.0143 0.1996 52 O :fxxz 0.0004 -0.0003 0.0033 0.0016 0.0004 -0.0157 0.0365 53 O :fyyz 0.0004 -0.0003 0.0033 0.0016 0.0004 -0.0157 0.0365 54 O :fzzz 0.0003 -0.0004 0.0008 -0.0010 0.0043 -0.0204 0.0554 Orbital 8 9 10 11 12 13 14 1 C :s 0.0001 -0.0129 -0.0000 -0.0050 0.0616 -0.0279 0.0559 2 C :s -0.3378 -0.1089 -0.0000 -0.0556 0.8859 -0.1817 0.3148 3 C :s -0.1055 -0.4474 -0.0000 -0.0226 -3.4069 0.8171 -0.6173 4 C :s -0.7394 2.3669 0.0000 1.0919 3.0200 -0.7299 -1.5831 5 C :s 1.7906 0.3804 0.0000 3.4296 7.7352 0.4584 -0.7596 6 C :pz -0.7954 -0.1921 0.0000 0.0017 -0.0480 0.9646 0.6821 7 C :pz 0.7962 -0.6590 -0.0000 -0.8511 0.0506 1.0676 4.8744 8 C :pz -3.6996 3.8776 0.0000 4.3049 0.0070 -4.1194 -21.6141 9 C :pz 1.8689 0.4638 0.0000 1.8545 0.6299 1.9708 -0.6101 10 C :dxx -0.0214 0.0027 0.2012 0.0169 0.0187 -0.0970 0.0766 11 C :dyy -0.0214 0.0027 -0.2012 0.0169 0.0187 -0.0970 0.0766 12 C :dzz 0.0273 0.0326 0.0000 -0.0294 0.1096 0.1737 -0.2653 13 C :dxx 0.0756 -0.0740 -1.0393 -0.0956 -0.5300 0.6324 -0.5883 14 C :dyy 0.0756 -0.0740 1.0393 -0.0956 -0.5300 0.6324 -0.5883 15 C :dzz -0.1500 -0.1476 -0.0000 0.1754 -1.0079 -0.8119 1.3337 16 C :dxx -0.2851 -0.1011 0.6497 0.0714 -2.1403 0.0094 -0.2444 17 C :dyy -0.2851 -0.1011 -0.6497 0.0714 -2.1403 0.0094 -0.2444 18 C :dzz -0.0276 1.0267 0.0000 0.5311 -1.5739 1.6806 -2.9361 19 C :fxxz 0.0193 -0.0120 -0.0000 -0.0192 -0.0019 0.0296 0.0972 20 C :fyyz 0.0193 -0.0120 0.0000 -0.0192 -0.0019 0.0296 0.0972 21 C :fzzz 0.0188 -0.0112 0.0000 -0.0060 -0.0045 0.0167 0.0991 22 C :fxxz 0.3635 -0.3305 0.0035 -0.3537 -0.0069 0.4809 2.1161 23 C :fyyz 0.3635 -0.3305 -0.0035 -0.3537 -0.0069 0.4809 2.1161 24 C :fzzz 0.3767 -0.1687 -0.0000 -0.2897 0.0233 0.5587 2.0435 25 C :g500 -0.0089 -0.0010 0.0968 0.0090 -0.0028 -0.0445 0.0417 26 C :g500 -0.0178 -0.0019 0.0000 0.0180 -0.0057 -0.0890 0.0834 27 C :g500 0.0026 0.0089 0.0967 -0.0111 0.0354 0.0372 -0.0823 28 C :g500 -0.0089 -0.0010 -0.0968 0.0090 -0.0028 -0.0445 0.0417 29 C :g500 0.0026 0.0089 -0.0967 -0.0111 0.0354 0.0372 -0.0823 30 C :g500 0.0124 0.0259 0.0000 -0.0059 0.0435 0.0902 -0.1398 31 O :s -0.0272 0.0414 -0.0000 -0.1276 -0.0167 -0.0252 -0.0073 32 O :s 0.1382 0.0558 0.0000 -0.1654 -0.0140 -0.1243 -0.0829 33 O :s 0.3051 -0.2612 0.0000 1.5834 0.2670 0.3892 -0.2684 34 O :s 0.3536 -0.1482 -0.0000 2.0092 0.2803 0.4612 -0.8871 35 O :s -2.2665 -1.7588 -0.0000 -13.9688 -2.2549 -5.5459 10.4558 36 O :pz -0.4704 -0.4205 0.0000 -0.1537 0.1842 0.4466 -0.3783 37 O :pz -0.1222 0.2187 -0.0000 0.3977 -0.2042 -0.6161 0.7940 38 O :pz 0.5254 -0.9528 -0.0000 -1.5283 0.9027 2.4965 -2.9658 39 O :pz -0.5099 2.7135 0.0000 3.5844 -0.3879 0.3667 -3.2398 40 O :dxx 0.0123 -0.0116 0.0039 0.0517 0.0064 0.0100 -0.0050 41 O :dyy 0.0123 -0.0116 -0.0039 0.0517 0.0064 0.0100 -0.0050 42 O :dzz 0.0091 -0.0206 -0.0000 0.0501 0.0068 0.0069 0.0161 43 O :dxx 0.0265 -0.0332 -0.0078 0.1003 0.0182 0.0217 0.0001 44 O :dyy 0.0265 -0.0332 0.0078 0.1003 0.0182 0.0217 0.0001 45 O :dzz 0.0088 0.0340 -0.0000 0.1470 0.0337 0.0645 -0.1300 46 O :dxx 0.2882 -0.1319 0.0224 1.5567 0.2416 0.3739 -0.3952 47 O :dyy 0.2882 -0.1319 -0.0224 1.5567 0.2416 0.3739 -0.3952 48 O :dzz 0.2640 -0.5836 0.0000 1.2919 0.2202 0.2969 -0.1529 49 O :fxxz -0.0033 0.0132 -0.0009 0.0091 -0.0038 -0.0096 0.0114 50 O :fyyz -0.0033 0.0132 0.0009 0.0091 -0.0038 -0.0096 0.0114 52 O :fxxz -0.0591 0.1358 0.0006 0.1659 -0.0824 -0.2404 0.2871 53 O :fyyz -0.0591 0.1358 -0.0006 0.1659 -0.0824 -0.2404 0.2871 54 O :fzzz -0.0621 0.1894 0.0000 0.2014 -0.0812 -0.2363 0.2337 55 O :g500 0.0039 -0.0032 0.0010 0.0176 0.0031 0.0046 -0.0029 56 O :g500 0.0078 -0.0065 0.0000 0.0352 0.0062 0.0093 -0.0058 57 O :g500 0.0059 -0.0064 0.0015 0.0373 0.0028 0.0053 -0.0055 58 O :g500 0.0039 -0.0032 -0.0010 0.0176 0.0031 0.0046 -0.0029 59 O :g500 0.0059 -0.0064 -0.0015 0.0373 0.0028 0.0053 -0.0055 60 O :g500 0.0036 -0.0084 0.0000 0.0162 0.0007 -0.0005 0.0129 Orbital 15 10 C :dxx 0.0393 11 C :dyy -0.0393 13 C :dxx -0.2146 14 C :dyy 0.2146 16 C :dxx 0.1915 17 C :dyy -0.1915 19 C :fxxz 0.0112 20 C :fyyz -0.0112 22 C :fxxz -0.0988 23 C :fyyz 0.0988 25 C :g500 0.0184 27 C :g500 0.0199 28 C :g500 -0.0184 29 C :g500 -0.0199 40 O :dxx -0.0396 41 O :dyy 0.0396 43 O :dxx 0.1227 44 O :dyy -0.1227 46 O :dxx -0.5087 47 O :dyy 0.5087 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px -0.3515 -0.7682 -0.5356 -0.1747 0.0218 -1.2152 -0.1512 2 C :px -0.0019 -0.0815 1.0375 -0.1179 0.1060 -2.9135 0.4057 3 C :px 0.0383 0.4140 -4.7715 0.5673 -0.4790 12.3491 -1.7733 4 C :px 0.0042 -0.4250 2.0007 0.6197 0.7328 -1.2871 -0.1543 5 C :dxz -0.0044 0.0046 -0.0073 -0.0720 0.4095 0.0377 -0.4634 6 C :dxz -0.0210 -0.0068 0.0215 0.3573 -2.1092 -0.2242 2.8555 7 C :dxz -0.0315 0.0220 -0.0137 -0.0743 1.7245 0.1142 -1.3742 8 C :fxxx -0.0004 -0.0033 0.0264 -0.0034 0.0038 -0.0660 0.0087 9 C :fxyy -0.0004 -0.0033 0.0264 -0.0034 0.0038 -0.0660 0.0087 10 C :fxzz -0.0017 -0.0018 0.0267 -0.0058 -0.0015 -0.0635 0.0064 11 C :fxxx -0.0030 -0.0462 0.4898 -0.0668 0.0476 -1.3307 0.1517 12 C :fxyy -0.0030 -0.0462 0.4898 -0.0668 0.0476 -1.3307 0.1517 13 C :fxzz -0.0098 -0.0410 0.4911 -0.0362 0.0932 -1.3461 0.1961 14 C :g500 0.0003 0.0016 -0.0027 -0.0364 0.1926 0.0200 -0.2324 15 C :g500 0.0003 0.0016 -0.0027 -0.0364 0.1926 0.0200 -0.2324 16 C :g500 -0.0007 0.0013 -0.0027 -0.0305 0.1985 0.0186 -0.2539 17 O :px -0.8261 0.4413 0.0118 0.6724 -0.0450 -0.1340 -0.1513 18 O :px 0.0031 0.0733 -0.0329 -1.2806 -0.1881 0.1698 -0.1607 19 O :px 0.0165 -0.2876 0.1105 4.9138 0.7180 -0.6431 0.5046 20 O :px -0.0392 0.2388 -0.1165 -2.1657 -1.2886 0.1750 0.9598 21 O :dxz 0.0029 0.0011 0.0022 -0.0012 -0.0032 -0.0006 -0.0548 22 O :dxz 0.0048 0.0043 0.0026 -0.0059 -0.0316 -0.0067 0.1249 23 O :dxz 0.0222 0.0068 0.0100 0.0409 0.0908 0.0190 -1.1676 24 O :fxxx -0.0004 0.0015 -0.0000 -0.0214 -0.0036 0.0020 -0.0013 25 O :fxyy -0.0004 0.0015 -0.0000 -0.0214 -0.0036 0.0020 -0.0013 26 O :fxzz -0.0008 0.0011 -0.0002 -0.0190 0.0001 0.0010 -0.0030 27 O :fxxx -0.0017 0.0326 -0.0093 -0.5396 -0.0778 0.0631 -0.0618 28 O :fxyy -0.0017 0.0326 -0.0093 -0.5396 -0.0778 0.0631 -0.0618 29 O :fxzz -0.0059 0.0324 -0.0158 -0.5522 -0.0902 0.0710 -0.0491 Orbital 8 9 10 11 1 C :px 0.0613 0.0000 -0.0496 1.0273 2 C :px -0.1865 -0.0000 -0.0805 -2.5246 3 C :px 0.9464 -0.0000 0.1524 11.6900 4 C :px 0.0428 -0.0000 -0.5129 -1.3350 5 C :dxz -0.8153 0.0000 -0.5912 0.0008 6 C :dxz 4.9278 -0.0000 3.6979 0.0567 7 C :dxz -0.7249 -0.0000 -1.0019 -0.0364 8 C :fxxx -0.0086 -0.0229 -0.0044 -0.0953 9 C :fxyy -0.0086 0.0688 -0.0044 -0.0953 10 C :fxzz -0.0003 0.0000 0.0412 -0.1010 11 C :fxxx -0.1001 0.2147 0.0941 -1.6975 12 C :fxyy -0.1001 -0.6442 0.0941 -1.6975 13 C :fxzz -0.1576 -0.0000 -0.3589 -1.6538 14 C :g500 -0.4210 0.0006 -0.2993 -0.0013 15 C :g500 -0.4210 -0.0017 -0.2993 -0.0013 16 C :g500 -0.4142 0.0000 -0.3167 -0.0070 17 O :px -0.4474 -0.0000 0.4871 0.0941 18 O :px -2.2780 -0.0000 2.9489 0.5355 19 O :px 8.4397 0.0000 -10.8328 -1.9320 20 O :px -0.8871 -0.0000 1.6311 0.2635 21 O :dxz 0.0282 -0.0000 0.0138 -0.0030 22 O :dxz -0.0739 -0.0000 -0.0573 0.0323 23 O :dxz 0.6284 0.0000 -0.1251 -0.0968 24 O :fxxx -0.0364 -0.0010 0.0487 0.0069 25 O :fxyy -0.0364 0.0031 0.0487 0.0069 26 O :fxzz -0.0376 0.0000 0.0357 0.0042 27 O :fxxx -0.9706 0.0087 1.2324 0.2083 28 O :fxyy -0.9706 -0.0260 1.2324 0.2083 29 O :fxzz -0.9574 -0.0000 1.3392 0.2241 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py -0.3515 -0.7682 -0.5356 -0.1747 0.0218 -1.2152 -0.1512 2 C :py -0.0019 -0.0815 1.0375 -0.1179 0.1060 -2.9135 0.4057 3 C :py 0.0383 0.4140 -4.7715 0.5673 -0.4790 12.3491 -1.7733 4 C :py 0.0042 -0.4250 2.0007 0.6197 0.7328 -1.2871 -0.1543 5 C :dyz -0.0044 0.0046 -0.0073 -0.0720 0.4095 0.0377 -0.4634 6 C :dyz -0.0210 -0.0068 0.0215 0.3573 -2.1092 -0.2242 2.8555 7 C :dyz -0.0315 0.0220 -0.0137 -0.0743 1.7245 0.1142 -1.3742 8 C :fxxy -0.0004 -0.0033 0.0264 -0.0034 0.0038 -0.0660 0.0087 9 C :fyyy -0.0004 -0.0033 0.0264 -0.0034 0.0038 -0.0660 0.0087 10 C :fyzz -0.0017 -0.0018 0.0267 -0.0058 -0.0015 -0.0635 0.0064 11 C :fxxy -0.0030 -0.0462 0.4898 -0.0668 0.0476 -1.3307 0.1517 12 C :fyyy -0.0030 -0.0462 0.4898 -0.0668 0.0476 -1.3307 0.1517 13 C :fyzz -0.0098 -0.0410 0.4911 -0.0362 0.0932 -1.3461 0.1961 14 C :g500 0.0003 0.0016 -0.0027 -0.0364 0.1926 0.0200 -0.2324 15 C :g500 0.0003 0.0016 -0.0027 -0.0364 0.1926 0.0200 -0.2324 16 C :g500 -0.0007 0.0013 -0.0027 -0.0305 0.1985 0.0186 -0.2539 17 O :py -0.8261 0.4413 0.0118 0.6724 -0.0450 -0.1340 -0.1513 18 O :py 0.0031 0.0733 -0.0329 -1.2806 -0.1881 0.1698 -0.1607 19 O :py 0.0165 -0.2876 0.1105 4.9138 0.7180 -0.6431 0.5046 20 O :py -0.0392 0.2388 -0.1165 -2.1657 -1.2886 0.1750 0.9598 21 O :dyz 0.0029 0.0011 0.0022 -0.0012 -0.0032 -0.0006 -0.0548 22 O :dyz 0.0048 0.0043 0.0026 -0.0059 -0.0316 -0.0067 0.1249 23 O :dyz 0.0222 0.0068 0.0100 0.0409 0.0908 0.0190 -1.1676 24 O :fxxy -0.0004 0.0015 -0.0000 -0.0214 -0.0036 0.0020 -0.0013 25 O :fyyy -0.0004 0.0015 -0.0000 -0.0214 -0.0036 0.0020 -0.0013 26 O :fyzz -0.0008 0.0011 -0.0002 -0.0190 0.0001 0.0010 -0.0030 27 O :fxxy -0.0017 0.0326 -0.0093 -0.5396 -0.0778 0.0631 -0.0618 28 O :fyyy -0.0017 0.0326 -0.0093 -0.5396 -0.0778 0.0631 -0.0618 29 O :fyzz -0.0059 0.0324 -0.0158 -0.5522 -0.0902 0.0710 -0.0491 Orbital 8 9 10 11 1 C :py 0.0613 -0.0000 -0.0496 1.0273 2 C :py -0.1865 -0.0000 -0.0805 -2.5246 3 C :py 0.9464 -0.0000 0.1524 11.6900 4 C :py 0.0428 0.0000 -0.5129 -1.3350 5 C :dyz -0.8153 0.0000 -0.5912 0.0008 6 C :dyz 4.9278 0.0000 3.6979 0.0567 7 C :dyz -0.7249 -0.0000 -1.0019 -0.0364 8 C :fxxy -0.0086 0.0688 -0.0044 -0.0953 9 C :fyyy -0.0086 -0.0229 -0.0044 -0.0953 10 C :fyzz -0.0003 0.0000 0.0412 -0.1010 11 C :fxxy -0.1001 -0.6442 0.0941 -1.6975 12 C :fyyy -0.1001 0.2147 0.0941 -1.6975 13 C :fyzz -0.1576 -0.0000 -0.3589 -1.6538 14 C :g500 -0.4210 -0.0017 -0.2993 -0.0013 15 C :g500 -0.4210 0.0006 -0.2993 -0.0013 16 C :g500 -0.4142 0.0000 -0.3167 -0.0070 17 O :py -0.4474 0.0000 0.4871 0.0941 18 O :py -2.2780 -0.0000 2.9489 0.5355 19 O :py 8.4397 0.0000 -10.8328 -1.9320 20 O :py -0.8871 -0.0000 1.6311 0.2635 21 O :dyz 0.0282 -0.0000 0.0138 -0.0030 22 O :dyz -0.0739 -0.0000 -0.0573 0.0323 23 O :dyz 0.6284 0.0000 -0.1251 -0.0968 24 O :fxxy -0.0364 0.0031 0.0487 0.0069 25 O :fyyy -0.0364 -0.0010 0.0487 0.0069 26 O :fyzz -0.0376 0.0000 0.0357 0.0042 27 O :fxxy -0.9706 -0.0260 1.2324 0.2083 28 O :fyyy -0.9706 0.0087 1.2324 0.2083 29 O :fyzz -0.9574 -0.0000 1.3392 0.2241 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :dxy -0.4024 -0.0787 1.1524 0.1237 -0.9258 -2.5161 -0.2631 2 C :dxy 2.0787 0.4292 -6.9572 -0.7345 4.0520 11.4934 1.1946 3 C :dxy -1.2993 -0.3830 1.2202 0.2693 -0.4161 -0.9952 -0.2686 4 C :fxyz 0.0001 -0.0224 0.0033 -0.1055 0.0352 -0.0239 -0.0133 5 C :fxyz -0.0070 0.1975 -0.0614 1.0722 -0.3330 0.1748 -0.1713 6 C :g500 -0.1936 -0.0368 0.5937 0.0631 -0.4601 -1.1943 -0.1251 7 C :g500 -0.1936 -0.0368 0.5937 0.0631 -0.4601 -1.1943 -0.1251 8 C :g500 -0.1933 -0.0397 0.5960 0.0600 -0.3257 -1.2774 -0.1103 9 O :dxy -0.0078 0.0792 0.0077 -0.0174 -0.0173 -0.0045 -0.0180 10 O :dxy 0.0155 -0.2454 -0.0399 0.0362 0.2746 0.0173 -0.9605 11 O :dxy -0.0448 1.0175 0.0232 -0.5535 -0.0286 -0.0495 0.8242 12 O :fxyz 0.0018 -0.0012 -0.0036 0.0031 0.0750 -0.0355 0.0192 13 O :fxyz -0.0013 -0.0003 0.0322 -0.0571 -0.8952 0.4582 -0.2326 14 O :g500 -0.0020 0.0152 0.0027 0.0020 -0.0023 -0.0019 -0.0369 15 O :g500 -0.0020 0.0152 0.0027 0.0020 -0.0023 -0.0019 -0.0369 16 O :g500 -0.0030 0.0145 0.0031 -0.0030 -0.0019 -0.0070 -0.0419 Orbital 8 9 10 1 C :dxy -0.0000 -0.1590 -0.0156 2 C :dxy 0.0000 0.7407 0.0175 3 C :dxy -0.0000 0.0238 0.0621 4 C :fxyz -0.0000 0.1788 -1.1836 5 C :fxyz 0.0000 0.1329 0.6557 6 C :g500 -0.2887 -0.1813 -0.0228 7 C :g500 0.2887 -0.1813 -0.0228 8 C :g500 -0.0000 0.5747 0.1370 9 O :dxy -0.0000 -0.0208 0.0352 10 O :dxy -0.0000 0.0582 -0.0985 11 O :dxy 0.0000 -0.2164 -0.2012 12 O :fxyz 0.0000 -0.0231 -0.0036 13 O :fxyz 0.0000 0.4950 0.1634 14 O :g500 -0.0015 -0.0143 0.0185 15 O :g500 0.0015 -0.0143 0.0185 16 O :g500 0.0000 0.0543 0.0129 Total CPU time used in SIRIUS : 2.63 seconds Total wall time used in SIRIUS : 0.95 seconds Date and time (Linux) : Wed Jan 22 16:03:06 2020 Host name : nazare014.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6542 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.4928 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster MP2 energy : -113.0513804548057379 Iter. 1: Coupled cluster CC2 energy : -113.0464932046782565 Iter. 2: Coupled cluster CC2 energy : -113.0725023944375920 Iter. 3: Coupled cluster CC2 energy : -113.0964875444577444 Iter. 4: Coupled cluster CC2 energy : -113.0963926051179556 Iter. 5: Coupled cluster CC2 energy : -113.0955650120742746 Iter. 6: Coupled cluster CC2 energy : -113.0960375962875730 Iter. 7: Coupled cluster CC2 energy : -113.0959971487316551 Iter. 8: Coupled cluster CC2 energy : -113.0959693759064777 Iter. 9: Coupled cluster CC2 energy : -113.0959715492706437 Iter. 10: Coupled cluster CC2 energy : -113.0959687479655287 Iter. 11: Coupled cluster CC2 energy : -113.0959694498544792 Iter. 12: Coupled cluster CC2 energy : -113.0959687365796071 Iter. 13: Coupled cluster CC2 energy : -113.0959684438060293 Iter. 14: Coupled cluster CC2 energy : -113.0959683607824076 Iter. 15: Coupled cluster CC2 energy : -113.0959682925672070 Iter. 16: Coupled cluster CC2 energy : -113.0959682856273929 CC2 energy converged to within 0.10D-07 is -113.095968285627 Final 2-norm of the CC vector function: 7.50178227D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.6069279196 Total MP2 energy: -113.0513804548 Total CC2 energy: -113.0959682856 +--------------------------------------------+ ! 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: 59270 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.166 Start vector guessed from diagonal ... selected element no.197 Start vector guessed from diagonal ... selected element no.111 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2201045203 5.9893486688 2 0.2676231054 7.2823951436 3 0.4615777027 12.5601682099 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.875863765307884 @@ 1 2 -112.828345180261834 @@ 1 3 -112.634390582966176 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6343 % Double Excitation Contribution : 7.3657 % ||T1||/||T2|| : 3.5463 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 | 166 | | 0.662701 | | 3 3 | 1 1 | 197 | | -0.662701 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.121640 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.062715 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.121640 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.062715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.192493 Printed all double excitations greater than 0.054280 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5937 % Double Excitation Contribution : 12.4063 % ||T1||/||T2|| : 2.6572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 113 | | -0.207474 | | 2 2 | 1 1 | 166 | | 0.607224 | | 3 3 | 1 1 | 197 | | 0.607224 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.125190 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.208679 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.125190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9249 Printed all single excitations greater than 0.187183 Printed all double excitations greater than 0.070445 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7821 % Double Excitation Contribution : 7.2179 % ||T1||/||T2|| : 3.5853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.487744 | | 1 1 | 2 3 | 112 | | 0.773527 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 3 2 | 113 57 | 6385 | 0.056081 | | 2 1 2 1 | 1 1 1 2 | 166 56 | 13751 | 0.058530 | | 2 1 2 1 | 1 2 1 2 | 166 57 | 13752 | 0.091692 | | 3 1 3 1 | 1 1 1 2 | 197 56 | 19362 | 0.058530 | | 3 1 3 1 | 1 2 1 2 | 197 57 | 19363 | 0.091692 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | 0.053824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9306 Printed all single excitations greater than 0.192647 Printed all double excitations greater than 0.053732 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.166 Start vector guessed from diagonal ... selected element no.197 Start vector guessed from diagonal ... selected element no.111 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1625764009 4.4239289086 2 0.1881546855 5.1199494385 3 0.3900935692 10.6149859883 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.933391884717253 @@ 1 2 -112.907813600108909 @@ 1 3 -112.705874716465559 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0509 % Double Excitation Contribution (+/-): 1.2339 % / 0.7151 % ||T1||/||T2|| : 7.0927 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 | 166 | | 0.678088 | | 3 3 | 1 1 | 197 | | 0.678088 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.084234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.198041 Printed all double excitations greater than 0.027922 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6931 % Double Excitation Contribution (+/-): 0.4191 % / 1.8878 % ||T1||/||T2|| : 6.5076 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 | 166 | | -0.679369 | | 3 3 | 1 1 | 197 | | 0.679369 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.097932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.197680 Printed all double excitations greater than 0.030377 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2537 % Double Excitation Contribution (+/-): 0.5769 % / 1.1694 % ||T1||/||T2|| : 7.5010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.817674 | | 1 1 | 3 3 | 113 | | -0.500562 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 2 1 2 | 166 57 | (+) 13752 | 0.034592 | | 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | 0.043516 | | 3 1 3 1 | 1 2 1 2 | 197 57 | (+) 19363 | 0.034592 | | 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | 0.043516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.198246 Printed all double excitations greater than 0.026429 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 94 Start vector guessed from diagonal ... selected element no. 95 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2221650021 6.0454172304 2 0.4281489898 11.6505266617 3 0.4484966835 12.2042155726 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.873803283516850 @@ 2 2 -112.667819295784241 @@ 2 3 -112.647471602089709 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2152 % Double Excitation Contribution : 6.7848 % ||T1||/||T2|| : 3.7066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.938481 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.103607 | | 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.067729 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.123080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.193096 Printed all double excitations greater than 0.052095 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8905 % Double Excitation Contribution : 10.1095 % ||T1||/||T2|| : 2.9819 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 | 95 | | 0.643418 | | 1 2 | 3 1 | 96 | | -0.279595 | | 2 1 | 1 2 | 32 | | -0.594721 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.112105 | | 2 1 1 1 | 20 22 1 3 | 20 132 | 21504 | -0.110756 | | 2 1 1 1 | 20 22 2 3 | 51 132 | 21535 | -0.085950 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.143876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.189621 Printed all double excitations greater than 0.063591 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5754 % Double Excitation Contribution : 9.4246 % ||T1||/||T2|| : 3.1001 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 | 94 | | -0.367722 | | 1 2 | 2 1 | 95 | | 0.693090 | | 1 2 | 3 1 | 96 | | -0.203130 | | 2 1 | 1 2 | 32 | | 0.460674 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.092136 | | 2 1 1 1 | 20 22 1 3 | 20 132 | 21504 | -0.101057 | | 2 1 1 1 | 20 22 2 3 | 51 132 | 21535 | -0.088407 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.107291 | | 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | 0.081577 | | 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | 0.067499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.190342 Printed all double excitations greater than 0.061399 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 94 Start vector guessed from diagonal ... selected element no. 95 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1735040391 4.7212850697 2 0.3498398110 9.5196255078 3 0.4123609143 11.2209112734 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.922464246534233 @@ 2 2 -112.746128474673128 @@ 2 3 -112.683607371284637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5026 % Double Excitation Contribution (+/-): 0.4378 % / 1.0596 % ||T1||/||T2|| : 8.1106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.949111 | | 2 1 | 2 3 | 64 | | 0.213038 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.036431 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.047392 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.035951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.198497 Printed all double excitations greater than 0.024474 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8845 % Double Excitation Contribution (+/-): 0.8170 % / 2.2984 % ||T1||/||T2|| : 5.5766 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.919775 | | 2 1 | 2 2 | 33 | | -0.227043 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.037542 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.059178 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.076777 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.061470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.196860 Printed all double excitations greater than 0.035301 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9554 % Double Excitation Contribution (+/-): 0.5369 % / 1.5078 % ||T1||/||T2|| : 6.9216 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 | 95 | | 0.856831 | | 1 2 | 3 1 | 96 | | -0.438254 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 22 1 3 | 20 132 | (-) 21504 | 0.061038 | | 2 1 1 1 | 20 22 2 3 | 51 132 | (+) 21535 | -0.047432 | | 2 1 1 1 | 20 22 2 3 | 51 132 | (-) 21535 | 0.053566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.197945 Printed all double excitations greater than 0.028598 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no.111 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2221650021 6.0454172304 2 0.4281489898 11.6505266617 3 0.4484966835 12.2042155726 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.873803283516835 @@ 3 2 -112.667819295784227 @@ 3 3 -112.647471602089723 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2152 % Double Excitation Contribution : 6.7848 % ||T1||/||T2|| : 3.7066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.938481 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.123080 | | 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.067729 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.103607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.193096 Printed all double excitations greater than 0.052095 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8905 % Double Excitation Contribution : 10.1095 % ||T1||/||T2|| : 2.9819 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 | 111 | | 0.643418 | | 1 3 | 3 1 | 112 | | -0.279595 | | 3 1 | 1 2 | 32 | | -0.594721 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.143876 | | 3 1 1 1 | 13 44 2 3 | 44 154 | 25136 | -0.085950 | | 3 1 1 1 | 13 44 3 3 | 75 154 | 25167 | -0.110756 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.112105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.189621 Printed all double excitations greater than 0.063591 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5754 % Double Excitation Contribution : 9.4246 % ||T1||/||T2|| : 3.1001 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 | 110 | | -0.367722 | | 1 3 | 2 1 | 111 | | 0.693090 | | 1 3 | 3 1 | 112 | | -0.203130 | | 3 1 | 1 2 | 32 | | 0.460674 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.107291 | | 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | 0.081577 | | 3 1 1 1 | 13 44 2 3 | 44 154 | 25136 | -0.088407 | | 3 1 1 1 | 13 44 3 3 | 75 154 | 25167 | -0.101057 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.092136 | | 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | 0.067499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.190342 Printed all double excitations greater than 0.061399 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no.111 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1735040391 4.7212850697 2 0.3498398110 9.5196255078 3 0.4123609143 11.2209112734 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.922464246534219 @@ 3 2 -112.746128474673114 @@ 3 3 -112.683607371284637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5026 % Double Excitation Contribution (+/-): 0.4378 % / 1.0596 % ||T1||/||T2|| : 8.1106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.949111 | | 3 1 | 2 3 | 64 | | 0.213038 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.035951 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.047392 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.036431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.198497 Printed all double excitations greater than 0.024474 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8845 % Double Excitation Contribution (+/-): 0.8170 % / 2.2984 % ||T1||/||T2|| : 5.5766 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.919775 | | 3 1 | 2 2 | 33 | | -0.227043 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.037542 | | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.061470 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.076777 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.059178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.196860 Printed all double excitations greater than 0.035301 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9554 % Double Excitation Contribution (+/-): 0.5369 % / 1.5078 % ||T1||/||T2|| : 6.9216 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 | 111 | | 0.856831 | | 1 3 | 3 1 | 112 | | -0.438254 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 44 2 3 | 44 154 | (-) 25136 | 0.053566 | | 3 1 1 1 | 13 44 3 3 | 75 154 | (-) 25167 | 0.061038 | | 3 1 2 2 | 23 26 1 1 | 71 119 | (+) 50279 | 0.047432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.197945 Printed all double excitations greater than 0.028598 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 81 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2094429513 5.6992326179 2 0.2201062034 5.9893944669 3 0.5288193815 14.3899073678 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.886525334328496 @@ 4 2 -112.875862082257953 @@ 4 3 -112.567148904122149 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3368 % Double Excitation Contribution : 8.6632 % ||T1||/||T2|| : 3.2470 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 | 80 | | 0.657904 | | 3 2 | 1 1 | 49 | | -0.657897 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.108289 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.108287 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.108289 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.108288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.191141 Printed all double excitations greater than 0.058867 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8051 % Double Excitation Contribution : 10.1949 % ||T1||/||T2|| : 2.9680 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 | 80 | | 0.652474 | | 3 2 | 1 1 | 49 | | 0.652531 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.123884 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.115633 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.115642 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.123875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.189531 Printed all double excitations greater than 0.063859 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8994 % Double Excitation Contribution : 11.1006 % ||T1||/||T2|| : 2.8299 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 | 81 | | 0.641612 | | 3 2 | 2 1 | 50 | | 0.641626 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.134778 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.126282 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.126280 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.134776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.188573 Printed all double excitations greater than 0.066635 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 81 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1881498427 5.1198176590 2 0.2079202575 5.6577980125 3 0.5298679596 14.4184406282 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.907818442920160 @@ 4 2 -112.888048028103739 @@ 4 3 -112.566100326063207 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6930 % Double Excitation Contribution (+/-): 0.4192 % / 1.8879 % ||T1||/||T2|| : 6.5073 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 | 80 | | 0.679404 | | 3 2 | 1 1 | 49 | | 0.679338 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.051101 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.046829 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.046823 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.051104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.197679 Printed all double excitations greater than 0.030378 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1729 % Double Excitation Contribution (+/-): 0.4601 % / 2.3670 % ||T1||/||T2|| : 5.8627 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.678740 | | 3 2 | 1 1 | 49 | | 0.678746 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.059991 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.051422 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.051422 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.059991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.197153 Printed all double excitations greater than 0.033628 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1908 % Double Excitation Contribution (+/-): 1.0353 % / 2.7739 % ||T1||/||T2|| : 5.0252 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 | 81 | | 0.669584 | | 3 2 | 2 1 | 50 | | 0.670121 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.068407 | | 2 1 3 1 | 15 46 1 2 | 94 101 | (+) 37990 | 0.050382 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.063984 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (+) 45222 | -0.050341 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.063932 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.068354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.196154 Printed all double excitations greater than 0.039034 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster RSTAR energy : -113.0959682856273929 Iter. 1: Coupled cluster CCSD energy : -112.9834478749966706 Iter. 2: Coupled cluster CCSD energy : -113.0201224479413895 Iter. 3: Coupled cluster CCSD energy : -113.0317362376731580 Iter. 4: Coupled cluster CCSD energy : -113.0313601829642209 Iter. 5: Coupled cluster CCSD energy : -113.0307992720347130 Iter. 6: Coupled cluster CCSD energy : -113.0304120414394617 Iter. 7: Coupled cluster CCSD energy : -113.0301865079930934 Iter. 8: Coupled cluster CCSD energy : -113.0301828704437668 Iter. 9: Coupled cluster CCSD energy : -113.0301723060400434 Iter. 10: Coupled cluster CCSD energy : -113.0301763129010908 Iter. 11: Coupled cluster CCSD energy : -113.0301730130882873 Iter. 12: Coupled cluster CCSD energy : -113.0301730919555752 Iter. 13: Coupled cluster CCSD energy : -113.0301728306350384 Iter. 14: Coupled cluster CCSD energy : -113.0301727871269009 Iter. 15: Coupled cluster CCSD energy : -113.0301727434489010 Iter. 16: Coupled cluster CCSD energy : -113.0301727688963354 Iter. 17: Coupled cluster CCSD energy : -113.0301727682036557 CCSD energy converged to within 0.10D-07 is -113.030172768204 Final 2-norm of the CC vector function: 4.17411844D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.6069279196 Total RSTAR energy: -113.0959682856 Total CCSD energy: -113.0301727682 +--------------------------------------------+ ! 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: 59270 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 0.1764972251 4.8027338041 2 0.2951476133 8.0313751046 3 0.4785208774 13.0212154487 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.853675543106306 @@ 1 2 -112.735025154885832 @@ 1 3 -112.551651890756389 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9213 % Double Excitation Contribution : 8.0787 % ||T1||/||T2|| : 3.3732 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 | 166 | | 0.660796 | | 3 3 | 1 1 | 197 | | -0.660796 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.131376 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.058212 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.131376 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.058212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.191751 Printed all double excitations greater than 0.056846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4798 % Double Excitation Contribution : 8.5202 % ||T1||/||T2|| : 3.2767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.263383 | | 1 1 | 3 3 | 113 | | -0.295522 | | 2 2 | 1 1 | 166 | | 0.588720 | | 3 3 | 1 1 | 197 | | 0.588720 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.114725 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.118618 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.114725 | | 2 3 3 2 | 1 1 1 1 | 80 49 | 56147 | -0.070442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.191290 Printed all double excitations greater than 0.058379 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3508 % Double Excitation Contribution : 8.6492 % ||T1||/||T2|| : 3.2499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.672090 | | 1 1 | 2 3 | 112 | | 0.564833 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 56 56 | 1596 | 0.013719 | | 1 1 1 1 | 1 1 3 2 | 111 56 | 6161 | 0.037096 | | 1 1 1 1 | 3 1 3 2 | 113 56 | 6384 | 0.043680 | | 1 1 1 1 | 4 1 3 2 | 114 56 | 6497 | 0.019102 | | 1 1 1 1 | 8 1 3 2 | 118 56 | 6959 | -0.020493 | | 1 1 1 1 | 2 2 3 2 | 112 57 | 6273 | -0.017060 | | 1 1 1 1 | 3 2 3 2 | 113 57 | 6385 | 0.039147 | | 1 1 1 1 | 4 2 3 2 | 114 57 | 6498 | 0.018584 | | 1 1 1 1 | 8 2 3 2 | 118 57 | 6960 | -0.019638 | | 1 1 1 1 | 1 3 3 2 | 111 58 | 6163 | 0.013851 | | 1 1 1 1 | 2 3 3 2 | 112 58 | 6274 | 0.017792 | | 1 1 1 1 | 3 3 3 2 | 113 58 | 6386 | -0.018225 | | 1 1 1 1 | 1 4 3 2 | 111 59 | 6164 | 0.012801 | | 1 1 1 1 | 2 4 3 2 | 112 59 | 6275 | 0.012792 | | 1 1 1 1 | 1 7 3 2 | 111 62 | 6167 | 0.016651 | | 1 1 1 1 | 1 8 3 2 | 111 63 | 6168 | -0.018246 | | 1 1 1 1 | 2 8 3 2 | 112 63 | 6279 | -0.016298 | | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.043931 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.034513 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.013761 | | 1 1 1 1 | 4 1 3 3 | 114 111 | 6552 | -0.012695 | | 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | 0.025027 | | 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.018028 | | 1 1 1 1 | 9 1 3 3 | 119 111 | 7132 | -0.012613 | | 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | 0.030632 | | 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | 0.019464 | | 1 1 1 1 | 8 2 3 3 | 118 112 | 7015 | -0.023906 | | 1 1 1 1 | 3 3 3 3 | 113 113 | 6441 | -0.011783 | | 1 1 1 1 | 8 4 3 3 | 118 114 | 7017 | 0.015180 | | 2 1 2 1 | 1 1 1 2 | 166 56 | 13751 | 0.054941 | | 2 1 2 1 | 2 1 1 2 | 167 56 | 13917 | 0.021777 | | 2 1 2 1 | 1 2 1 2 | 166 57 | 13752 | 0.054693 | | 2 1 2 1 | 2 2 1 2 | 167 57 | 13918 | 0.016567 | | 2 1 2 1 | 3 2 1 2 | 168 57 | 14085 | 0.012295 | | 2 1 2 1 | 1 3 1 2 | 166 58 | 13753 | -0.023877 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.020530 | | 2 1 2 1 | 3 1 1 3 | 168 111 | 14139 | -0.013057 | | 2 1 2 1 | 5 1 1 3 | 170 111 | 14476 | 0.014581 | | 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | 0.014955 | | 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | -0.014783 | | 3 1 3 1 | 1 1 1 2 | 197 56 | 19362 | 0.054941 | | 3 1 3 1 | 2 1 1 2 | 198 56 | 19559 | 0.021777 | | 3 1 3 1 | 1 2 1 2 | 197 57 | 19363 | 0.054693 | | 3 1 3 1 | 2 2 1 2 | 198 57 | 19560 | 0.016567 | | 3 1 3 1 | 3 2 1 2 | 199 57 | 19758 | 0.012295 | | 3 1 3 1 | 1 3 1 2 | 197 58 | 19364 | -0.023877 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.020530 | | 3 1 3 1 | 3 1 1 3 | 199 111 | 19812 | -0.013057 | | 3 1 3 1 | 5 1 1 3 | 201 111 | 20211 | 0.014581 | | 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | 0.014955 | | 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | -0.014783 | | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.039926 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.028809 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | 0.032567 | | 3 2 3 2 | 2 1 1 1 | 198 166 | 19669 | 0.015158 | | 3 2 3 2 | 1 2 1 1 | 197 167 | 19473 | 0.015158 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.039926 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.028809 | | 2 2 1 1 | 1 1 3 2 | 63 32 | 27863 | -0.048783 | | 2 2 1 1 | 2 1 3 2 | 64 32 | 27926 | -0.036166 | | 2 2 1 1 | 5 1 3 2 | 67 32 | 28121 | -0.015592 | | 2 2 1 1 | 1 2 3 2 | 63 33 | 27864 | -0.025829 | | 2 2 1 1 | 2 2 3 2 | 64 33 | 27927 | -0.013339 | | 2 2 1 1 | 1 5 3 2 | 63 36 | 27867 | -0.012006 | | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.053529 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.047944 | | 2 2 1 1 | 3 1 3 3 | 65 63 | 28021 | -0.014025 | | 2 2 1 1 | 5 1 3 3 | 67 63 | 28152 | -0.017488 | | 1 2 2 1 | 1 1 1 2 | 94 32 | 30281 | 0.036151 | | 1 2 2 1 | 2 1 1 2 | 95 32 | 30375 | 0.033318 | | 1 2 2 1 | 3 1 1 2 | 96 32 | 30470 | -0.017948 | | 1 2 2 1 | 1 2 1 2 | 94 33 | 30282 | 0.013363 | | 1 2 2 1 | 1 1 1 3 | 94 63 | 30312 | 0.017883 | | 1 2 2 1 | 2 1 1 3 | 95 63 | 30406 | 0.019272 | | 3 3 1 1 | 1 1 3 2 | 63 32 | 41393 | -0.048783 | | 3 3 1 1 | 2 1 3 2 | 64 32 | 41456 | -0.036166 | | 3 3 1 1 | 5 1 3 2 | 67 32 | 41651 | -0.015592 | | 3 3 1 1 | 1 2 3 2 | 63 33 | 41394 | -0.025829 | | 3 3 1 1 | 2 2 3 2 | 64 33 | 41457 | -0.013339 | | 3 3 1 1 | 1 5 3 2 | 63 36 | 41397 | -0.012006 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.053529 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.047944 | | 3 3 1 1 | 3 1 3 3 | 65 63 | 41551 | -0.014025 | | 3 3 1 1 | 5 1 3 3 | 67 63 | 41682 | -0.017488 | | 1 3 3 1 | 1 1 1 2 | 110 32 | 45435 | 0.036151 | | 1 3 3 1 | 2 1 1 2 | 111 32 | 45545 | 0.033318 | | 1 3 3 1 | 3 1 1 2 | 112 32 | 45656 | -0.017948 | | 1 3 3 1 | 1 2 1 2 | 110 33 | 45436 | 0.013363 | | 1 3 3 1 | 1 1 1 3 | 110 63 | 45466 | 0.017883 | | 1 3 3 1 | 2 1 1 3 | 111 63 | 45576 | 0.019272 | | 2 3 3 2 | 1 1 1 1 | 80 49 | 56147 | 0.037139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9165 Printed all single excitations greater than 0.191155 Printed all double excitations greater than 0.011764 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 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 0.1249201812 3.3992510455 2 0.1517639890 4.1297082135 3 0.3783440853 10.2952662677 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.905252587031327 @@ 1 2 -112.878408779220294 @@ 1 3 -112.651828682938941 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4487 % Double Excitation Contribution (+/-): 0.7832 % / 0.7681 % ||T1||/||T2|| : 7.9663 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 | 166 | | 0.679508 | | 3 3 | 1 1 | 197 | | 0.679508 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.062452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.198443 Printed all double excitations greater than 0.024910 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.1297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0345 % Double Excitation Contribution (+/-): 0.2506 % / 1.7149 % ||T1||/||T2|| : 7.0624 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 | 166 | | -0.681165 | | 3 3 | 1 1 | 197 | | 0.681165 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.087825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.198025 Printed all double excitations greater than 0.028039 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3948 % Double Excitation Contribution (+/-): 0.2934 % / 1.3118 % ||T1||/||T2|| : 7.8294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.768629 | | 1 1 | 3 3 | 113 | | -0.561646 | | 1 1 | 4 3 | 114 | | -0.215042 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | 0.034321 | | 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | 0.034321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198388 Printed all double excitations greater than 0.025339 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 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 0.2047606243 5.5718200198 2 0.3975386323 10.8175764631 3 0.4240188784 11.5381406132 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.825412143870622 @@ 2 2 -112.632634135854943 @@ 2 3 -112.606153889776110 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9733 % Double Excitation Contribution : 6.0267 % ||T1||/||T2|| : 3.9488 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.939765 | | 2 1 | 2 3 | 64 | | 0.200251 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.067447 | | 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.068051 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.068846 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.095564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.193880 Printed all double excitations greater than 0.049099 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.4281 % Double Excitation Contribution : 17.5719 % ||T1||/||T2|| : 2.1659 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 | 95 | | 0.645844 | | 1 2 | 3 1 | 96 | | -0.367564 | | 2 1 | 1 2 | 32 | | -0.474981 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.098201 | | 2 1 1 1 | 20 22 1 3 | 20 132 | 21504 | -0.109339 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.238911 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.121813 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | -0.124323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9417 Printed all single excitations greater than 0.181580 Printed all double excitations greater than 0.083838 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.5479 % Double Excitation Contribution : 23.4521 % ||T1||/||T2|| : 1.8067 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 | 95 | | 0.572663 | | 1 2 | 3 1 | 96 | | -0.293767 | | 2 1 | 1 2 | 32 | | 0.555853 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.140577 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.283260 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.103004 | | 4 1 1 3 | 8 10 1 1 | 8 119 | 50216 | 0.103287 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.194302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.174983 Printed all double excitations greater than 0.096855 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 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 0.1519859576 4.1357482858 2 0.3353208782 9.1245452490 3 0.3748135184 10.1991946556 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.878186810637985 @@ 2 2 -112.694851890051368 @@ 2 3 -112.655359249829232 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6432 % Double Excitation Contribution (+/-): 0.2343 % / 1.1224 % ||T1||/||T2|| : 8.5267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.949823 | | 2 1 | 2 3 | 64 | | 0.224140 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.024593 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.039176 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.034478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198639 Printed all double excitations greater than 0.023296 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1383 % Double Excitation Contribution (+/-): 0.3910 % / 3.4707 % ||T1||/||T2|| : 4.9895 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 | 95 | | -0.201400 | | 2 1 | 1 2 | 32 | | -0.891005 | | 2 1 | 2 2 | 33 | | -0.222458 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.045211 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.044589 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.093242 | | 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | 0.056098 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.081911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.196100 Printed all double excitations greater than 0.039302 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4838 % Double Excitation Contribution (+/-): 0.2823 % / 2.2339 % ||T1||/||T2|| : 6.2244 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 | 95 | | 0.784542 | | 1 2 | 3 1 | 96 | | -0.508582 | | 2 1 | 1 2 | 32 | | -0.203298 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 22 1 3 | 20 132 | (-) 21504 | 0.059272 | | 2 1 1 1 | 20 22 2 3 | 51 132 | (-) 21535 | 0.038610 | | 2 1 1 1 | 21 23 3 3 | 83 133 | (-) 21731 | -0.037299 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.040700 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.037753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.197468 Printed all double excitations greater than 0.031725 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 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 0.2047606243 5.5718200198 2 0.3975386323 10.8175764631 3 0.4240188784 11.5381406132 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.825412143870608 @@ 3 2 -112.632634135854943 @@ 3 3 -112.606153889776110 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9733 % Double Excitation Contribution : 6.0267 % ||T1||/||T2|| : 3.9488 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.939765 | | 3 1 | 2 3 | 64 | | 0.200251 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.095564 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.068846 | | 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.068051 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.067447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.193880 Printed all double excitations greater than 0.049099 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.4281 % Double Excitation Contribution : 17.5719 % ||T1||/||T2|| : 2.1659 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 | 111 | | 0.645844 | | 1 3 | 3 1 | 112 | | -0.367564 | | 3 1 | 1 2 | 32 | | -0.474981 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.121813 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.238911 | | 3 1 1 1 | 13 44 3 3 | 75 154 | 25167 | -0.109339 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.098201 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.124323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9417 Printed all single excitations greater than 0.181580 Printed all double excitations greater than 0.083838 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.5479 % Double Excitation Contribution : 23.4521 % ||T1||/||T2|| : 1.8067 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 | 111 | | 0.572663 | | 1 3 | 3 1 | 112 | | -0.293767 | | 3 1 | 1 2 | 32 | | 0.555853 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.103004 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.283260 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.140577 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.194302 | | 2 2 3 1 | 15 10 1 3 | 94 72 | 45132 | 0.103287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.174983 Printed all double excitations greater than 0.096855 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 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 0.1519859576 4.1357482858 2 0.3353208782 9.1245452490 3 0.3748135184 10.1991946556 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.878186810637970 @@ 3 2 -112.694851890051353 @@ 3 3 -112.655359249829246 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6432 % Double Excitation Contribution (+/-): 0.2343 % / 1.1224 % ||T1||/||T2|| : 8.5267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.949823 | | 3 1 | 2 3 | 64 | | 0.224140 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.034478 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.039176 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.024593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198639 Printed all double excitations greater than 0.023296 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1383 % Double Excitation Contribution (+/-): 0.3910 % / 3.4707 % ||T1||/||T2|| : 4.9895 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 | 111 | | -0.201400 | | 3 1 | 1 2 | 32 | | -0.891005 | | 3 1 | 2 2 | 33 | | -0.222458 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.045211 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.093242 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.044589 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.081911 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | 0.056098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.196100 Printed all double excitations greater than 0.039302 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4838 % Double Excitation Contribution (+/-): 0.2823 % / 2.2339 % ||T1||/||T2|| : 6.2244 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 | 111 | | 0.784542 | | 1 3 | 3 1 | 112 | | -0.508582 | | 3 1 | 1 2 | 32 | | -0.203298 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.040700 | | 3 1 1 1 | 13 44 2 3 | 44 154 | (-) 25136 | 0.038610 | | 3 1 1 1 | 13 44 3 3 | 75 154 | (-) 25167 | 0.059272 | | 1 1 3 1 | 29 45 1 3 | 138 155 | (-) 25394 | -0.037299 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.037753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.197468 Printed all double excitations greater than 0.031725 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 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 0.1733165857 4.7161842027 2 0.1764978677 4.8027512892 3 0.5317007586 14.4683136277 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.856856182530237 @@ 4 2 -112.853674900542430 @@ 4 3 -112.498472009576929 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5521 % Double Excitation Contribution : 8.4479 % ||T1||/||T2|| : 3.2920 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 | 80 | | 0.659408 | | 3 2 | 1 1 | 49 | | -0.659408 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.108361 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.108361 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.108361 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.108361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.191366 Printed all double excitations greater than 0.058130 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.8028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7121 % Double Excitation Contribution : 11.2879 % ||T1||/||T2|| : 2.8034 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 | 80 | | 0.649158 | | 3 2 | 1 1 | 49 | | 0.649158 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.135427 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.122694 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.122694 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.135427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.188374 Printed all double excitations greater than 0.067195 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2532 % Double Excitation Contribution : 8.7468 % ||T1||/||T2|| : 3.2300 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 | 81 | | 0.653379 | | 3 2 | 2 1 | 50 | | 0.653389 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.109838 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.080359 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.080358 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.109836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.191053 Printed all double excitations greater than 0.059150 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 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 0.1517634550 4.1296936820 2 0.1672980637 4.5524118886 3 0.5010926317 13.6354241265 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.878409313242813 @@ 4 2 -112.862874704515576 @@ 4 3 -112.529080136483856 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0344 % Double Excitation Contribution (+/-): 0.2506 % / 1.7150 % ||T1||/||T2|| : 7.0623 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 | 80 | | 0.681166 | | 3 2 | 1 1 | 49 | | 0.681166 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.049369 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.038453 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.038453 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.049369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.198025 Printed all double excitations greater than 0.028040 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.5524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2971 % Double Excitation Contribution (+/-): 0.2425 % / 2.4603 % ||T1||/||T2|| : 5.9998 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 | 80 | | -0.679938 | | 3 2 | 1 1 | 49 | | 0.679938 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.063637 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.045793 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.045793 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.063637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.197279 Printed all double excitations greater than 0.032881 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5228 % Double Excitation Contribution (+/-): 7.4978 % / 91.9794 % ||T1||/||T2|| : 0.0725 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 | 80 | | -0.049619 | | 3 2 | 1 1 | 49 | | 0.049619 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 3 | 32 63 | (+) 10200 | 0.245737 | | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.856127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8935 Printed all single excitations greater than 0.014461 Printed all double excitations greater than 0.199477 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster RSTAR energy : -113.0301727682036557 Iter. 1: Coupled cluster CC3 energy : -113.0816741295446519 Iter. 2: Coupled cluster CC3 energy : -113.0746107709382784 Iter. 3: Coupled cluster CC3 energy : -113.0774720870002170 Iter. 4: Coupled cluster CC3 energy : -113.0790677535455586 Iter. 5: Coupled cluster CC3 energy : -113.0789701235362372 Iter. 6: Coupled cluster CC3 energy : -113.0790540179054489 Iter. 7: Coupled cluster CC3 energy : -113.0790751461349544 Iter. 8: Coupled cluster CC3 energy : -113.0790752500464436 Iter. 9: Coupled cluster CC3 energy : -113.0790758980716362 Iter. 10: Coupled cluster CC3 energy : -113.0790757585014603 Iter. 11: Coupled cluster CC3 energy : -113.0790761197864214 Iter. 12: Coupled cluster CC3 energy : -113.0790762818913038 Iter. 13: Coupled cluster CC3 energy : -113.0790763196490474 Iter. 14: Coupled cluster CC3 energy : -113.0790763366952092 Iter. 15: Coupled cluster CC3 energy : -113.0790763406265143 CC3 energy converged to within 0.10D-07 is -113.079076340627 Final 2-norm of the CC vector function: 3.90759996D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.6069279196 Total RSTAR energy: -113.0301727682 Total CC3 energy: -113.0790763406 +--------------------------------------------+ ! 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: 59270 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 3 4.56756399D-01 1.80100611D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18764990 2 0.29724603 3 0.45675640 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00180101 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 4.55562837D-01 1.99298917D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18764990 2 0.29724604 3 0.45556284 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00199299 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 4.55348806D-01 1.96455036D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18764990 2 0.29724611 3 0.45534881 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00196455 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 4.55221960D-01 1.97077154D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18764990 2 0.29724609 3 0.45522196 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00197077 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 4.55524737D-01 1.71871877D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18764990 2 0.29724609 3 0.45552474 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00171872 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 4.55904413D-01 1.51788308D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18764990 2 0.29724628 3 0.45590441 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00151788 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 4.56439936D-01 8.40002293D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18764990 2 0.29724628 3 0.45643994 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 8.400023D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 4.56575565D-01 2.97032671D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18764990 2 0.29724619 3 0.45657556 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 2.970327D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 4.56576365D-01 2.94987188D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18764990 2 0.29724616 3 0.45657636 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 2.949872D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 4.56586707D-01 3.15576830D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18764990 2 0.29724612 3 0.45658671 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 3.155768D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 4.56591800D-01 2.96775382D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18764990 2 0.29724613 3 0.45659180 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 2.967754D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 4.56594013D-01 2.93685426D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18764990 2 0.29724615 3 0.45659401 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 2.936854D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 4.56600058D-01 2.75272662D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18764990 2 0.29724617 3 0.45660006 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 2.752727D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 4.56602686D-01 2.73889744D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18764990 2 0.29724622 3 0.45660269 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 2.738897D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 4.56607992D-01 2.73471668D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18764990 2 0.29724637 3 0.45660799 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 2.734717D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 4.56612568D-01 2.71669998D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18764990 2 0.29724654 3 0.45661257 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 2.716700D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.478521 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1876499017 5.1062135729 2 0.2972465401 8.0884898077 3 0.4566125677 12.4250600137 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.891426438897255 @@ 1 2 -112.781829800527262 @@ 1 3 -112.622463772967151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9965 % Double Excitation Contribution : 13.0035 % ||T1||/||T2|| : 2.5865 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 | 166 | | 0.642844 | | 3 3 | 1 1 | 197 | | -0.642844 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.181517 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.093068 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.181517 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.093068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.186544 Printed all double excitations greater than 0.072121 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.6790 % Double Excitation Contribution : 25.3210 % ||T1||/||T2|| : 1.7173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.283370 | | 1 1 | 3 3 | 113 | | -0.294298 | | 2 2 | 1 1 | 166 | | 0.504771 | | 3 3 | 1 1 | 197 | | 0.504771 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.204610 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.104982 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.281329 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.204610 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.104982 | | 2 3 3 2 | 1 1 1 1 | 80 49 | 56147 | -0.104533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9340 Printed all single excitations greater than 0.172834 Printed all double excitations greater than 0.100640 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.4178 % Double Excitation Contribution : 30.5822 % ||T1||/||T2|| : 1.5066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.671462 | | 1 1 | 2 3 | 112 | | 0.352458 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.127906 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | 0.172596 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.127906 | | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.217504 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.217504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8557 Printed all single excitations greater than 0.166635 Printed all double excitations greater than 0.110602 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= 0.456613 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187872 5.112258 2 0.296714 8.074006 3 0.455905 12.405814 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= 0.455905 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187875 5.112341 2 0.296702 8.073663 3 0.455920 12.406212 Converged root to diff. -0.000015 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.623156409873928 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1484 % Double Excitation Contribution : 12.8516 % ||T1||/||T2|| : 2.6041 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 | 166 | | 0.643431 | | 3 3 | 1 1 | 197 | | -0.643431 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.179998 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.092224 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.179998 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.092224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.186707 Printed all double excitations greater than 0.071698 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.7931 % Double Excitation Contribution : 24.2069 % ||T1||/||T2|| : 1.7695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.281676 | | 1 1 | 3 3 | 113 | | -0.293878 | | 2 2 | 1 1 | 166 | | 0.511134 | | 3 3 | 1 1 | 197 | | 0.511134 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.200546 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.102306 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.270640 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.200546 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.102306 | | 2 3 3 2 | 1 1 1 1 | 80 49 | 56147 | -0.106142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9349 Printed all single excitations greater than 0.174119 Printed all double excitations greater than 0.098401 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.8306 % Double Excitation Contribution : 29.1694 % ||T1||/||T2|| : 1.5583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.609206 | | 1 1 | 2 3 | 112 | | 0.477175 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.141628 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | 0.127810 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.141628 | | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.187796 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.187796 | | 2 3 3 2 | 1 1 1 1 | 80 49 | 56147 | 0.183395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8715 Printed all single excitations greater than 0.168322 Printed all double excitations greater than 0.108017 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= 0.296702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189312 5.151440 2 0.294781 8.021401 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= 0.294781 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189330 5.151941 2 0.294772 8.021153 Converged root to diff. 0.000009 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.784304393375407 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0569 % Double Excitation Contribution : 11.9431 % ||T1||/||T2|| : 2.7153 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 | 166 | | 0.646929 | | 3 3 | 1 1 | 197 | | -0.646929 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.170783 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.087016 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.170783 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.087016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.187677 Printed all double excitations greater than 0.069118 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.8358 % Double Excitation Contribution : 19.1642 % ||T1||/||T2|| : 2.0538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.273174 | | 1 1 | 3 3 | 113 | | -0.291119 | | 2 2 | 1 1 | 166 | | 0.539450 | | 3 3 | 1 1 | 197 | | 0.539450 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.179606 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.088647 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.219170 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.179606 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.088647 | | 2 3 3 2 | 1 1 1 1 | 80 49 | 56147 | -0.111133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9392 Printed all single excitations greater than 0.179818 Printed all double excitations greater than 0.087554 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.189330 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190144 5.174082 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.190144 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190142 5.174022 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.888934518789839 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5044 % Double Excitation Contribution : 11.4956 % ||T1||/||T2|| : 2.7747 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 | 166 | | 0.648647 | | 3 3 | 1 1 | 197 | | -0.648647 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.166125 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.084319 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.166125 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.084319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.188154 Printed all double excitations greater than 0.067810 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 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= 0.378344 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1455882347 3.9616573916 2 0.1688766249 4.5953667238 3 0.3710332993 10.0963296611 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.933488105899315 @@ 1 2 -112.910199715740688 @@ 1 3 -112.708043041356447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2687 % Double Excitation Contribution (+/-): 1.8088 % / 0.9224 % ||T1||/||T2|| : 5.9677 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 | 166 | | 0.675605 | | 3 3 | 1 1 | 197 | | 0.675605 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.107520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.197250 Printed all double excitations greater than 0.033053 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.5954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4550 % Double Excitation Contribution (+/-): 0.2873 % / 3.2577 % ||T1||/||T2|| : 5.2162 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 | 166 | | -0.675740 | | 3 3 | 1 1 | 197 | | 0.675740 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.137316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.196423 Printed all double excitations greater than 0.037656 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7076 % Double Excitation Contribution (+/-): 0.3849 % / 1.9075 % ||T1||/||T2|| : 6.5285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.784900 | | 1 1 | 3 3 | 113 | | -0.531000 | | 1 1 | 4 3 | 114 | | -0.206025 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | 0.042982 | | 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | 0.042982 | | 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | 0.032158 | | 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | 0.032158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.197694 Printed all double excitations greater than 0.030282 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= 0.371033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145558 3.960844 2 0.168887 4.595651 3 0.371113 10.098497 Converged root to diff. -0.000080 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.707963390664275 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2834 % Double Excitation Contribution (+/-): 1.7948 % / 0.9218 % ||T1||/||T2|| : 5.9842 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 | 166 | | 0.675659 | | 3 3 | 1 1 | 197 | | 0.675659 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.106997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.197265 Printed all double excitations greater than 0.032964 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.5957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4725 % Double Excitation Contribution (+/-): 0.2870 % / 3.2405 % ||T1||/||T2|| : 5.2296 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 | 166 | | -0.675805 | | 3 3 | 1 1 | 197 | | 0.675805 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.136821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.196441 Printed all double excitations greater than 0.037563 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7109 % Double Excitation Contribution (+/-): 0.3841 % / 1.9050 % ||T1||/||T2|| : 6.5334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.784924 | | 1 1 | 3 3 | 113 | | -0.531033 | | 1 1 | 4 3 | 114 | | -0.206031 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | 0.042924 | | 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | 0.042924 | | 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | 0.032149 | | 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | 0.032149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.197698 Printed all double excitations greater than 0.030259 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= 0.168887 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144923 3.943562 2 0.169179 4.603603 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= 0.169179 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144926 3.943630 2 0.169181 4.603659 Converged root to diff. -0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.909894988156466 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5943 % Double Excitation Contribution (+/-): 1.4916 % / 0.9141 % ||T1||/||T2|| : 6.3693 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 | 166 | | 0.676832 | | 3 3 | 1 1 | 197 | | 0.676832 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.094724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.197580 Printed all double excitations greater than 0.031021 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8615 % Double Excitation Contribution (+/-): 0.2839 % / 2.8546 % ||T1||/||T2|| : 5.5554 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 | 166 | | -0.677295 | | 3 3 | 1 1 | 197 | | 0.677295 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.124898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.196836 Printed all double excitations greater than 0.035432 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.144926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144874 3.942234 Converged root to diff. 0.000051 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.934201912618349 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6212 % Double Excitation Contribution (+/-): 1.4656 % / 0.9132 % ||T1||/||T2|| : 6.4061 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 | 166 | | 0.676933 | | 3 3 | 1 1 | 197 | | 0.676933 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.093611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.197607 Printed all double excitations greater than 0.030847 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 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= 0.424019 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2079837341 5.6595252975 2 0.3595711428 9.7844285174 3 0.4180420427 11.3755026393 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.871092606546767 @@ 2 2 -112.719505197830514 @@ 2 3 -112.661034297944070 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8329 % Double Excitation Contribution : 9.1671 % ||T1||/||T2|| : 3.1478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.928488 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.101882 | | 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.076812 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.091263 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.134480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.190613 Printed all double excitations greater than 0.060555 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.3455 % Double Excitation Contribution : 62.6545 % ||T1||/||T2|| : 0.7720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.565800 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.278154 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.548439 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | -0.344233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9038 Printed all single excitations greater than 0.122222 Printed all double excitations greater than 0.158309 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.8794 % Double Excitation Contribution : 20.1206 % ||T1||/||T2|| : 1.9925 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 | 95 | | 0.755538 | | 1 2 | 3 1 | 96 | | -0.431596 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 22 1 3 | 20 132 | 21504 | -0.159893 | | 2 1 1 1 | 20 22 2 3 | 51 132 | 21535 | -0.094301 | | 4 3 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.206935 | | 2 3 3 1 | 15 10 1 3 | 94 72 | 45132 | -0.120333 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.174868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9378 Printed all single excitations greater than 0.178751 Printed all double excitations greater than 0.089712 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= 0.418042 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208026 5.660669 2 0.359841 9.791766 3 0.418077 11.376446 Converged root to diff. -0.000035 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.660999612963863 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8588 % Double Excitation Contribution : 9.1412 % ||T1||/||T2|| : 3.1527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.928614 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.101647 | | 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.076787 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.090964 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.134259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.190640 Printed all double excitations greater than 0.060469 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.4471 % Double Excitation Contribution : 62.5529 % ||T1||/||T2|| : 0.7737 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 | 95 | | 0.122528 | | 2 1 | 1 2 | 32 | | -0.566372 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.277368 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.547778 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | -0.344182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9117 Printed all single excitations greater than 0.122388 Printed all double excitations greater than 0.158181 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.9770 % Double Excitation Contribution : 20.0230 % ||T1||/||T2|| : 1.9986 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 | 95 | | 0.756123 | | 1 2 | 3 1 | 96 | | -0.431691 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 22 1 3 | 20 132 | 21504 | -0.159679 | | 2 1 1 1 | 20 22 2 3 | 51 132 | 21535 | -0.094116 | | 4 3 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.205580 | | 2 3 3 1 | 15 10 1 3 | 94 72 | 45132 | -0.119982 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.174219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9378 Printed all single excitations greater than 0.178860 Printed all double excitations greater than 0.089494 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= 0.359841 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208434 5.671777 2 0.362307 9.858878 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= 0.362307 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208416 5.671289 2 0.362208 9.856171 Converged root to diff. 0.000099 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.716868700948453 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0811 % Double Excitation Contribution : 8.9189 % ||T1||/||T2|| : 3.1956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.929678 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.099588 | | 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.076582 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.088499 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.132233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.190873 Printed all double excitations greater than 0.059729 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.2961 % Double Excitation Contribution : 61.7039 % ||T1||/||T2|| : 0.7878 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 | 95 | | 0.130739 | | 2 1 | 1 2 | 32 | | -0.570815 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.270005 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.542314 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | -0.343997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9101 Printed all single excitations greater than 0.123768 Printed all double excitations greater than 0.157104 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.208416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209486 5.700415 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209486 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209479 5.700218 Converged root to diff. 0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.869597184088477 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5567 % Double Excitation Contribution : 8.4433 % ||T1||/||T2|| : 3.2930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.931908 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.095026 | | 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.076062 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.083231 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.127636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.191371 Printed all double excitations greater than 0.058115 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 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= 0.374814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1547837203 4.2118792820 2 0.3162134316 8.6046051807 3 0.3675412863 10.0013071539 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.924292620344602 @@ 2 2 -112.762862908987046 @@ 2 3 -112.711535054348815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8095 % Double Excitation Contribution (+/-): 0.3855 % / 1.8050 % ||T1||/||T2|| : 6.6822 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.943717 | | 2 1 | 2 3 | 64 | | 0.204531 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.039720 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.058655 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.045543 | | 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.035536 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.039090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.197797 Printed all double excitations greater than 0.029601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.1612 % Double Excitation Contribution (+/-): 2.9290 % / 14.9098 % ||T1||/||T2|| : 2.1461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.832632 | | 2 1 | 2 2 | 33 | | -0.197492 | | 2 1 | 1 3 | 63 | | 0.243334 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.151183 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.212299 | | 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | 0.113662 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.232875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.181286 Printed all double excitations greater than 0.084472 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.2889 % Double Excitation Contribution (+/-): 7.4166 % / 42.2945 % ||T1||/||T2|| : 1.0058 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 | 95 | | -0.370702 | | 1 2 | 3 1 | 96 | | 0.274601 | | 2 1 | 1 2 | 32 | | -0.476072 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.228308 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.399398 | | 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.155469 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.400669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9142 Printed all single excitations greater than 0.141829 Printed all double excitations greater than 0.141012 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= 0.367541 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154853 4.213752 2 0.316436 8.610662 3 0.367832 10.009218 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= 0.367832 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154851 4.213708 2 0.316434 8.610600 3 0.367824 10.008998 Converged root to diff. 0.000008 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.711252417168964 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8147 % Double Excitation Contribution (+/-): 0.3845 % / 1.8008 % ||T1||/||T2|| : 6.6903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.943766 | | 2 1 | 2 3 | 64 | | 0.204596 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.039631 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.058560 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.045432 | | 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.035497 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.039018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.197803 Printed all double excitations greater than 0.029565 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.2706 % Double Excitation Contribution (+/-): 2.8975 % / 14.8319 % ||T1||/||T2|| : 2.1541 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.833461 | | 2 1 | 2 2 | 33 | | -0.197682 | | 2 1 | 1 3 | 63 | | 0.242334 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.150286 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.211433 | | 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | 0.113583 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.232305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.181406 Printed all double excitations greater than 0.084213 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.6117 % Double Excitation Contribution (+/-): 7.3806 % / 42.0077 % ||T1||/||T2|| : 1.0123 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 | 95 | | -0.376002 | | 1 2 | 3 1 | 96 | | 0.278070 | | 2 1 | 1 2 | 32 | | -0.473050 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.227728 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.397418 | | 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.155513 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.399677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9144 Printed all single excitations greater than 0.142284 Printed all double excitations greater than 0.140554 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= 0.316434 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155321 4.226512 2 0.317907 8.650678 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= 0.317907 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155312 4.226244 2 0.317868 8.649622 Converged root to diff. 0.000039 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.761208557644323 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8504 % Double Excitation Contribution (+/-): 0.3782 % / 1.7714 % ||T1||/||T2|| : 6.7468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.944108 | | 2 1 | 2 3 | 64 | | 0.205110 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.039014 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.057852 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.044710 | | 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.035204 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.038487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.197839 Printed all double excitations greater than 0.029323 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.0019 % Double Excitation Contribution (+/-): 2.6798 % / 14.3183 % ||T1||/||T2|| : 2.2098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.838960 | | 2 1 | 2 2 | 33 | | -0.198982 | | 2 1 | 1 3 | 63 | | 0.235341 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.143940 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.205930 | | 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | 0.112843 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.228275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.182211 Printed all double excitations greater than 0.082458 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.155312 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156675 4.263344 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.156675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156670 4.263195 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.922406803374784 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9476 % Double Excitation Contribution (+/-): 0.3612 % / 1.6912 % ||T1||/||T2|| : 6.9083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.945030 | | 2 1 | 2 3 | 64 | | 0.206441 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.037353 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.055970 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.042661 | | 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.034319 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.036928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.197937 Printed all double excitations greater than 0.028652 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 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= 0.424019 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2079837341 5.6595252975 2 0.3595711428 9.7844285174 3 0.4180420427 11.3755026393 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.871092606546739 @@ 3 2 -112.719505197830500 @@ 3 3 -112.661034297944099 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8329 % Double Excitation Contribution : 9.1671 % ||T1||/||T2|| : 3.1478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.928488 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.134480 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.091263 | | 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.076812 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.101882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.190613 Printed all double excitations greater than 0.060555 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.3455 % Double Excitation Contribution : 62.6545 % ||T1||/||T2|| : 0.7720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.565800 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.548439 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.278154 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.344233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9038 Printed all single excitations greater than 0.122222 Printed all double excitations greater than 0.158309 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.8794 % Double Excitation Contribution : 20.1206 % ||T1||/||T2|| : 1.9925 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 | 111 | | 0.755538 | | 1 3 | 3 1 | 112 | | -0.431596 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 44 2 3 | 44 154 | 25136 | -0.094301 | | 3 1 1 1 | 13 44 3 3 | 75 154 | 25167 | -0.159893 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.174868 | | 4 1 1 2 | 8 26 1 1 | 8 119 | 50216 | -0.120333 | | 4 1 1 2 | 7 26 3 1 | 39 119 | 50247 | -0.206935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9378 Printed all single excitations greater than 0.178751 Printed all double excitations greater than 0.089712 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= 0.418042 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208026 5.660669 2 0.359841 9.791766 3 0.418077 11.376446 Converged root to diff. -0.000035 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.660999612963892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8588 % Double Excitation Contribution : 9.1412 % ||T1||/||T2|| : 3.1527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.928614 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.134259 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.090964 | | 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.076787 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.101647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.190640 Printed all double excitations greater than 0.060469 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.4471 % Double Excitation Contribution : 62.5529 % ||T1||/||T2|| : 0.7737 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 | 111 | | 0.122528 | | 3 1 | 1 2 | 32 | | -0.566372 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.547778 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.277368 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.344182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9117 Printed all single excitations greater than 0.122388 Printed all double excitations greater than 0.158181 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.9770 % Double Excitation Contribution : 20.0230 % ||T1||/||T2|| : 1.9986 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 | 111 | | 0.756123 | | 1 3 | 3 1 | 112 | | -0.431691 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 44 2 3 | 44 154 | 25136 | -0.094116 | | 3 1 1 1 | 13 44 3 3 | 75 154 | 25167 | -0.159679 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.174219 | | 4 1 1 2 | 8 26 1 1 | 8 119 | 50216 | -0.119982 | | 4 1 1 2 | 7 26 3 1 | 39 119 | 50247 | -0.205580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9378 Printed all single excitations greater than 0.178860 Printed all double excitations greater than 0.089494 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= 0.359841 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208434 5.671777 2 0.362307 9.858878 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= 0.362307 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208416 5.671289 2 0.362208 9.856171 Converged root to diff. 0.000099 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.716868700948424 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0811 % Double Excitation Contribution : 8.9189 % ||T1||/||T2|| : 3.1956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.929678 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.132233 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.088499 | | 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.076582 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.099588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.190873 Printed all double excitations greater than 0.059729 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.2961 % Double Excitation Contribution : 61.7039 % ||T1||/||T2|| : 0.7878 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 | 111 | | 0.130739 | | 3 1 | 1 2 | 32 | | -0.570815 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.542314 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.270005 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.343997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9101 Printed all single excitations greater than 0.123768 Printed all double excitations greater than 0.157104 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.208416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209486 5.700415 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209486 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209479 5.700218 Converged root to diff. 0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.869597184088448 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5567 % Double Excitation Contribution : 8.4433 % ||T1||/||T2|| : 3.2930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.931908 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.127636 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.083231 | | 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.076062 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.095026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.191371 Printed all double excitations greater than 0.058115 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 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= 0.374814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1547837203 4.2118792820 2 0.3162134316 8.6046051807 3 0.3675412863 10.0013071539 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.924292620344573 @@ 3 2 -112.762862908987017 @@ 3 3 -112.711535054348801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8095 % Double Excitation Contribution (+/-): 0.3855 % / 1.8050 % ||T1||/||T2|| : 6.6822 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.943717 | | 3 1 | 2 3 | 64 | | 0.204531 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.045543 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.058655 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.039090 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.039720 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.035536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.197797 Printed all double excitations greater than 0.029601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.1612 % Double Excitation Contribution (+/-): 2.9290 % / 14.9098 % ||T1||/||T2|| : 2.1461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.832632 | | 3 1 | 2 2 | 33 | | -0.197492 | | 3 1 | 1 3 | 63 | | 0.243334 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.212299 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.151183 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.232875 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | 0.113662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.181286 Printed all double excitations greater than 0.084472 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.2889 % Double Excitation Contribution (+/-): 7.4166 % / 42.2945 % ||T1||/||T2|| : 1.0058 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 | 111 | | -0.370702 | | 1 3 | 3 1 | 112 | | 0.274601 | | 3 1 | 1 2 | 32 | | -0.476072 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.399398 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.228308 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.400669 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.155469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9142 Printed all single excitations greater than 0.141829 Printed all double excitations greater than 0.141012 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= 0.367541 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154853 4.213752 2 0.316436 8.610662 3 0.367832 10.009218 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= 0.367832 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154851 4.213708 2 0.316434 8.610600 3 0.367824 10.008998 Converged root to diff. 0.000008 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.711252417168964 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8147 % Double Excitation Contribution (+/-): 0.3845 % / 1.8008 % ||T1||/||T2|| : 6.6903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.943766 | | 3 1 | 2 3 | 64 | | 0.204596 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.045432 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.058560 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.039018 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.039631 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.035497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.197803 Printed all double excitations greater than 0.029565 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.2706 % Double Excitation Contribution (+/-): 2.8975 % / 14.8319 % ||T1||/||T2|| : 2.1541 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.833461 | | 3 1 | 2 2 | 33 | | -0.197682 | | 3 1 | 1 3 | 63 | | 0.242334 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.211433 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.150286 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.232305 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | 0.113583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.181406 Printed all double excitations greater than 0.084213 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.6117 % Double Excitation Contribution (+/-): 7.3806 % / 42.0077 % ||T1||/||T2|| : 1.0123 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 | 111 | | -0.376002 | | 1 3 | 3 1 | 112 | | 0.278070 | | 3 1 | 1 2 | 32 | | -0.473050 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.397418 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.227728 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.399677 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.155513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9144 Printed all single excitations greater than 0.142284 Printed all double excitations greater than 0.140554 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= 0.316434 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155321 4.226512 2 0.317907 8.650678 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= 0.317907 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155312 4.226244 2 0.317868 8.649622 Converged root to diff. 0.000039 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.761208557644295 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8504 % Double Excitation Contribution (+/-): 0.3782 % / 1.7714 % ||T1||/||T2|| : 6.7468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.944108 | | 3 1 | 2 3 | 64 | | 0.205110 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.044710 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.057852 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.038487 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.039014 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.035204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.197839 Printed all double excitations greater than 0.029323 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.0019 % Double Excitation Contribution (+/-): 2.6798 % / 14.3183 % ||T1||/||T2|| : 2.2098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.838960 | | 3 1 | 2 2 | 33 | | -0.198982 | | 3 1 | 1 3 | 63 | | 0.235341 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.205930 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.143940 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.228275 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | 0.112843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.182211 Printed all double excitations greater than 0.082458 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.155312 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156675 4.263344 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.156675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156670 4.263195 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.922406803374756 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9476 % Double Excitation Contribution (+/-): 0.3612 % / 1.6912 % ||T1||/||T2|| : 6.9083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.945030 | | 3 1 | 2 3 | 64 | | 0.206441 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.042661 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.055970 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.036928 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.037353 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.034319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.197937 Printed all double excitations greater than 0.028652 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 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= 0.531701 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1847499547 5.0273019992 2 0.1870779255 5.0906493092 3 0.4463660838 12.1462390033 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.894326385961918 @@ 4 2 -112.891998415083265 @@ 4 3 -112.632710256871675 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.6565 % Double Excitation Contribution : 16.3435 % ||T1||/||T2|| : 2.2624 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 | 80 | | 0.630117 | | 3 2 | 1 1 | 49 | | -0.630117 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.165720 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.165720 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.165720 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.165720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.182928 Printed all double excitations greater than 0.080854 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.8184 % Double Excitation Contribution : 19.1816 % ||T1||/||T2|| : 2.0526 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 | 80 | | 0.619530 | | 3 2 | 1 1 | 49 | | 0.619530 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.185853 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.172655 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.172655 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.185853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.179798 Printed all double excitations greater than 0.087594 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3407 % Double Excitation Contribution : 98.6593 % ||T1||/||T2|| : 0.1166 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 | 80 | | 0.040836 | | 3 2 | 1 1 | 49 | | 0.040836 | | 4 1 | 1 3 | 33 | | -0.089633 | | 4 1 | 3 3 | 35 | | -0.034041 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.916783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9236 Printed all single excitations greater than 0.023158 Printed all double excitations greater than 0.198655 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= 0.446366 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185335 5.043230 2 0.187973 5.114995 3 0.451057 12.273881 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= 0.451057 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185303 5.042340 2 0.187925 5.113698 3 0.450812 12.267208 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= 0.450812 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185306 5.042426 2 0.187929 5.113796 3 0.450824 12.267557 Converged root to diff. -0.000013 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.628251893459137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5962 % Double Excitation Contribution : 15.4038 % ||T1||/||T2|| : 2.3435 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 | 80 | | 0.633752 | | 3 2 | 1 1 | 49 | | -0.633752 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.159519 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.159519 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.159519 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.159519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.183952 Printed all double excitations greater than 0.078495 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.7120 % Double Excitation Contribution : 18.2880 % ||T1||/||T2|| : 2.1138 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 | 80 | | 0.623046 | | 3 2 | 1 1 | 49 | | 0.623046 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.180530 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.167243 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.167243 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.180530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.180789 Printed all double excitations greater than 0.085529 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3533 % Double Excitation Contribution : 98.6467 % ||T1||/||T2|| : 0.1171 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 | 80 | | 0.038788 | | 3 2 | 1 1 | 49 | | 0.038788 | | 4 1 | 1 3 | 33 | | -0.092043 | | 4 1 | 3 3 | 35 | | -0.034567 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.916694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9236 Printed all single excitations greater than 0.023266 Printed all double excitations greater than 0.198642 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= 0.187929 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186872 5.085050 2 0.190153 5.174337 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= 0.190153 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186854 5.084563 2 0.190133 5.173771 Converged root to diff. 0.000021 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.888943758991459 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6061 % Double Excitation Contribution : 13.3939 % ||T1||/||T2|| : 2.5429 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 | 80 | | 0.641458 | | 3 2 | 1 1 | 49 | | -0.641458 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.145574 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.145574 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.145574 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.145574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.186125 Printed all double excitations greater than 0.073195 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.6899 % Double Excitation Contribution : 16.3101 % ||T1||/||T2|| : 2.2652 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 | 80 | | 0.630759 | | 3 2 | 1 1 | 49 | | 0.630759 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.168248 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.154858 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.154858 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.168248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.182964 Printed all double excitations greater than 0.080772 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.186854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186879 5.085249 Converged root to diff. -0.000025 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.892196884853618 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6212 % Double Excitation Contribution : 13.3788 % ||T1||/||T2|| : 2.5445 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 | 80 | | 0.641514 | | 3 2 | 1 1 | 49 | | -0.641514 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.145476 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.145476 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.145476 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.145476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.186141 Printed all double excitations greater than 0.073154 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 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= 0.501093 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1688194309 4.5938103957 2 0.1800151247 4.8984607231 3 0.4013737326 10.9219348494 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.910256909749549 @@ 4 2 -112.899061215880920 @@ 4 3 -112.677702608031993 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0811 % Double Excitation Contribution (+/-): 0.2888 % / 3.6301 % ||T1||/||T2|| : 4.9515 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 | 80 | | 0.674300 | | 3 2 | 1 1 | 49 | | 0.674300 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.082053 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.066020 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.066020 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.082053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.196042 Printed all double excitations greater than 0.039592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.8985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0416 % Double Excitation Contribution (+/-): 0.3000 % / 4.6584 % ||T1||/||T2|| : 4.3781 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 | 80 | | -0.671934 | | 3 2 | 1 1 | 49 | | 0.671934 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.094768 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.072091 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.072091 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.094768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.194979 Printed all double excitations greater than 0.044535 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9855 % Double Excitation Contribution (+/-): 7.0131 % / 92.0014 % ||T1||/||T2|| : 0.0998 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 | 80 | | -0.068767 | | 3 2 | 1 1 | 49 | | 0.068767 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 3 | 32 63 | (+) 10200 | 0.238498 | | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.871711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9090 Printed all single excitations greater than 0.019855 Printed all double excitations greater than 0.199012 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= 0.401374 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168861 4.594949 2 0.180639 4.915430 3 0.406909 11.072568 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= 0.406909 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168853 4.594715 2 0.180602 4.914424 3 0.406619 11.064653 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= 0.406619 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168850 4.594632 2 0.180599 4.914354 3 0.406634 11.065071 Converged root to diff. -0.000015 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.672442440795521 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3808 % Double Excitation Contribution (+/-): 0.2879 % / 3.3312 % ||T1||/||T2|| : 5.1605 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 | 80 | | 0.675456 | | 3 2 | 1 1 | 49 | | 0.675456 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.077699 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.061791 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.061791 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.077699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.196347 Printed all double excitations greater than 0.038048 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.9144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3675 % Double Excitation Contribution (+/-): 0.2967 % / 4.3358 % ||T1||/||T2|| : 4.5373 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 | 80 | | -0.673202 | | 3 2 | 1 1 | 49 | | 0.673202 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.090774 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.068049 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.068049 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.090774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.195313 Printed all double excitations greater than 0.043046 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9349 % Double Excitation Contribution (+/-): 7.0878 % / 91.9773 % ||T1||/||T2|| : 0.0971 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 | 80 | | -0.066917 | | 3 2 | 1 1 | 49 | | 0.066917 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 3 | 32 63 | (+) 10200 | 0.239846 | | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.871133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9085 Printed all single excitations greater than 0.019338 Printed all double excitations greater than 0.199063 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= 0.180599 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169159 4.603061 2 0.181862 4.948724 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= 0.181862 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169168 4.603308 2 0.181870 4.948942 Converged root to diff. -0.000008 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.897206050332485 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8438 % Double Excitation Contribution (+/-): 0.2841 % / 2.8721 % ||T1||/||T2|| : 5.5393 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 | 80 | | 0.677228 | | 3 2 | 1 1 | 49 | | 0.677228 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.070520 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.054938 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.054938 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.070520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.196818 Printed all double excitations greater than 0.035532 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.9489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8894 % Double Excitation Contribution (+/-): 0.2896 % / 3.8210 % ||T1||/||T2|| : 4.8298 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 | 80 | | -0.675219 | | 3 2 | 1 1 | 49 | | 0.675219 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.083967 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.061402 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.061402 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.083967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.195846 Printed all double excitations greater than 0.040549 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.169168 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169177 4.603548 Converged root to diff. -0.000009 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.909899064649537 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8602 % Double Excitation Contribution (+/-): 0.2838 % / 2.8561 % ||T1||/||T2|| : 5.5542 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 | 80 | | 0.677289 | | 3 2 | 1 1 | 49 | | 0.677289 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.070272 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.054680 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.054680 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.070272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.196835 Printed all double excitations greater than 0.035439 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.6069279196 Total MP2 energy: -113.0513804548 Total CC2 energy: -113.0959682856 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2201045 | 5.98935 | 48307.358 | 92.63 | | ^1A1 | 2 | 0.2676231 | 7.28240 | 58736.482 | 87.59 | | ^1A1 | 3 | 0.4615777 | 12.56017 | 101304.595 | 92.78 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1625764 | 4.42393 | 35681.395 | 98.05 | | ^3A1 | 2 | 0.1881547 | 5.11995 | 41295.180 | 97.69 | | ^3A1 | 3 | 0.3900936 | 10.61499 | 85615.642 | 98.25 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2221650 | 6.04542 | 48759.581 | 93.22 | | ^1B1 | 2 | 0.4281490 | 11.65053 | 93967.841 | 89.89 | | ^1B1 | 3 | 0.4484967 | 12.20422 | 98433.643 | 90.58 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1735040 | 4.72129 | 38079.735 | 98.50 | | ^3B1 | 2 | 0.3498398 | 9.51963 | 76780.963 | 96.88 | | ^3B1 | 3 | 0.4123609 | 11.22091 | 90502.759 | 97.96 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2221650 | 6.04542 | 48759.581 | 93.22 | | ^1B2 | 2 | 0.4281490 | 11.65053 | 93967.841 | 89.89 | | ^1B2 | 3 | 0.4484967 | 12.20422 | 98433.643 | 90.58 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1735040 | 4.72129 | 38079.735 | 98.50 | | ^3B2 | 2 | 0.3498398 | 9.51963 | 76780.963 | 96.88 | | ^3B2 | 3 | 0.4123609 | 11.22091 | 90502.759 | 97.96 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2094430 | 5.69923 | 45967.414 | 91.34 | | ^1A2 | 2 | 0.2201062 | 5.98939 | 48307.727 | 89.81 | | ^1A2 | 3 | 0.5288194 | 14.38991 | 116062.438 | 88.90 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1881498 | 5.11982 | 41294.117 | 97.69 | | ^3A2 | 2 | 0.2079203 | 5.65780 | 45633.221 | 97.17 | | ^3A2 | 3 | 0.5298680 | 14.41844 | 116292.574 | 96.19 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8758637653 2 ^1A1 -112.8283451803 3 ^1A1 -112.6343905830 1 ^3A1 -112.9333918847 2 ^3A1 -112.9078136001 3 ^3A1 -112.7058747165 1 ^1B1 -112.8738032835 2 ^1B1 -112.6678192958 3 ^1B1 -112.6474716021 1 ^3B1 -112.9224642465 2 ^3B1 -112.7461284747 3 ^3B1 -112.6836073713 1 ^1B2 -112.8738032835 2 ^1B2 -112.6678192958 3 ^1B2 -112.6474716021 1 ^3B2 -112.9224642465 2 ^3B2 -112.7461284747 3 ^3B2 -112.6836073713 1 ^1A2 -112.8865253343 2 ^1A2 -112.8758620823 3 ^1A2 -112.5671489041 1 ^3A2 -112.9078184429 2 ^3A2 -112.8880480281 3 ^3A2 -112.5661003261 Total SCF energy: -112.6069279196 Total RSTAR energy: -113.0959682856 Total CCSD energy: -113.0301727682 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1764972 | 4.80273 | 38736.663 | 91.92 | | ^1A1 | 2 | 0.2951476 | 8.03138 | 64777.413 | 91.48 | | ^1A1 | 3 | 0.4785209 | 13.02122 | 105023.192 | 91.35 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1249202 | 3.39925 | 27416.810 | 98.45 | | ^3A1 | 2 | 0.1517640 | 4.12971 | 33308.345 | 98.03 | | ^3A1 | 3 | 0.3783441 | 10.29527 | 83036.928 | 98.39 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2047606 | 5.57182 | 44939.762 | 93.97 | | ^1B1 | 2 | 0.3975386 | 10.81758 | 87249.644 | 82.43 | | ^1B1 | 3 | 0.4240189 | 11.53814 | 93061.386 | 76.55 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1519860 | 4.13575 | 33357.062 | 98.64 | | ^3B1 | 2 | 0.3353209 | 9.12455 | 73594.425 | 96.14 | | ^3B1 | 3 | 0.3748135 | 10.19919 | 82262.058 | 97.48 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2047606 | 5.57182 | 44939.762 | 93.97 | | ^1B2 | 2 | 0.3975386 | 10.81758 | 87249.644 | 82.43 | | ^1B2 | 3 | 0.4240189 | 11.53814 | 93061.386 | 76.55 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1519860 | 4.13575 | 33357.062 | 98.64 | | ^3B2 | 2 | 0.3353209 | 9.12455 | 73594.425 | 96.14 | | ^3B2 | 3 | 0.3748135 | 10.19919 | 82262.058 | 97.48 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1733166 | 4.71618 | 38038.593 | 91.55 | | ^1A2 | 2 | 0.1764979 | 4.80275 | 38736.804 | 88.71 | | ^1A2 | 3 | 0.5317008 | 14.46831 | 116694.827 | 91.25 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1517635 | 4.12969 | 33308.228 | 98.03 | | ^3A2 | 2 | 0.1672981 | 4.55241 | 36717.681 | 97.30 | | ^3A2 | 3 | 0.5010926 | 13.63542 | 109977.120 | 0.52 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8536755431 2 ^1A1 -112.7350251549 3 ^1A1 -112.5516518908 1 ^3A1 -112.9052525870 2 ^3A1 -112.8784087792 3 ^3A1 -112.6518286829 1 ^1B1 -112.8254121439 2 ^1B1 -112.6326341359 3 ^1B1 -112.6061538898 1 ^3B1 -112.8781868106 2 ^3B1 -112.6948518901 3 ^3B1 -112.6553592498 1 ^1B2 -112.8254121439 2 ^1B2 -112.6326341359 3 ^1B2 -112.6061538898 1 ^3B2 -112.8781868106 2 ^3B2 -112.6948518901 3 ^3B2 -112.6553592498 1 ^1A2 -112.8568561825 2 ^1A2 -112.8536749005 3 ^1A2 -112.4984720096 1 ^3A2 -112.8784093132 2 ^3A2 -112.8628747045 3 ^3A2 -112.5290801365 Total SCF energy: -112.6069279196 Total RSTAR energy: -113.0301727682 Total CC3 energy: -113.0790763406 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1901418 | 5.17402 | 41731.306 | 88.50 | | ^1A1 | 2 | 0.2947719 | 8.02115 | 64694.964 | 80.84 | | ^1A1 | 3 | 0.4559199 | 12.40621 | 100062.858 | 70.83 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1448744 | 3.94223 | 31796.261 | 97.62 | | ^3A1 | 2 | 0.1691814 | 4.60366 | 37131.015 | 96.86 | | ^3A1 | 3 | 0.3711129 | 10.09850 | 81449.877 | 97.71 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2094792 | 5.70022 | 45975.360 | 91.56 | | ^1B1 | 2 | 0.3622076 | 9.85617 | 79495.387 | 38.30 | | ^1B1 | 3 | 0.4180767 | 11.37645 | 91757.235 | 79.98 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1566695 | 4.26319 | 34384.989 | 97.95 | | ^3B1 | 2 | 0.3178678 | 8.64962 | 69763.914 | 83.00 | | ^3B1 | 3 | 0.3678239 | 10.00900 | 80728.019 | 50.61 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2094792 | 5.70022 | 45975.360 | 91.56 | | ^1B2 | 2 | 0.3622076 | 9.85617 | 79495.387 | 38.30 | | ^1B2 | 3 | 0.4180767 | 11.37645 | 91757.235 | 79.98 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1566695 | 4.26319 | 34384.989 | 97.95 | | ^3B2 | 2 | 0.3178678 | 8.64962 | 69763.914 | 83.00 | | ^3B2 | 3 | 0.3678239 | 10.00900 | 80728.019 | 50.61 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1868795 | 5.08525 | 41015.299 | 86.62 | | ^1A2 | 2 | 0.1901326 | 5.17377 | 41729.278 | 83.69 | | ^1A2 | 3 | 0.4508244 | 12.26756 | 98944.528 | 1.35 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1691773 | 4.60355 | 37130.120 | 96.86 | | ^3A2 | 2 | 0.1818703 | 4.94894 | 39915.915 | 95.89 | | ^3A2 | 3 | 0.4066339 | 11.06507 | 89245.824 | 0.93 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8889345188 2 ^1A1 -112.7843043934 3 ^1A1 -112.6231564099 1 ^3A1 -112.9342019126 2 ^3A1 -112.9098949882 3 ^3A1 -112.7079633907 1 ^1B1 -112.8695971841 2 ^1B1 -112.7168687009 3 ^1B1 -112.6609996130 1 ^3B1 -112.9224068034 2 ^3B1 -112.7612085576 3 ^3B1 -112.7112524172 1 ^1B2 -112.8695971841 2 ^1B2 -112.7168687009 3 ^1B2 -112.6609996130 1 ^3B2 -112.9224068034 2 ^3B2 -112.7612085576 3 ^3B2 -112.7112524172 1 ^1A2 -112.8921968849 2 ^1A2 -112.8889437590 3 ^1A2 -112.6282518935 1 ^3A2 -112.9098990646 2 ^3A2 -112.8972060503 3 ^3A2 -112.6724424408 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 59089.289 14966.542 Date and time (Linux) : Wed Jan 22 20:12:33 2020 Host name : nazare014.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 16 hours 24 minutes 57 seconds Total wall time used in DALTON: 4 hours 9 minutes 29 seconds Date and time (Linux) : Wed Jan 22 20:12:33 2020 Host name : nazare014.cluster