----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 12:36:04.885 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node311 coordinate file : orca.xyz omp threads : 12 molecular fragmentation (1/2 indicates fragments): 111111111111111111111111111111111111111111111111111111111111111111111112 22222 # atoms in fragment 1/2: 71 6 fragment masses (1/2) : 735.90 45.04 CMA distance (Bohr) : 6.786 constraining FC (au) : 0.0500 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 242 : : # atomic orbitals 238 : : # shells 128 : : # electrons 245 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -137.3342071 -0.137334E+03 0.623E+00 0.63 0.0 T 2 -136.5107224 0.823485E+00 0.670E+00 0.17 1.0 T 3 -138.3167308 -0.180601E+01 0.292E+00 0.36 1.0 T 4 -138.3242632 -0.753242E-02 0.216E+00 0.38 1.0 T 5 -138.1259835 0.198280E+00 0.190E+00 0.80 1.0 T 6 -138.4425083 -0.316525E+00 0.110E+00 0.45 1.0 T 7 -138.4775202 -0.350119E-01 0.622E-01 0.34 1.0 T 8 -138.4948395 -0.173194E-01 0.277E-01 0.34 1.0 T 9 -138.4940242 0.815308E-03 0.232E-01 0.32 1.0 T 10 -138.4948646 -0.840380E-03 0.189E-01 0.34 1.0 T 11 -138.4968437 -0.197914E-02 0.108E-01 0.33 1.0 T 12 -138.4970794 -0.235676E-03 0.608E-02 0.34 1.0 T 13 -138.4971424 -0.630301E-04 0.554E-02 0.33 1.0 T 14 -138.4973250 -0.182593E-03 0.372E-02 0.34 1.0 T 15 -138.4972016 0.123408E-03 0.527E-02 0.34 1.0 T 16 -138.4973685 -0.166848E-03 0.160E-02 0.34 1.0 T 17 -138.4973528 0.156624E-04 0.186E-02 0.33 1.0 T 18 -138.4973724 -0.196188E-04 0.822E-03 0.34 1.4 T 19 -138.4973711 0.134985E-05 0.660E-03 0.34 1.7 T 20 -138.4973748 -0.368704E-05 0.325E-03 0.34 3.5 T 21 -138.4973749 -0.143922E-06 0.192E-03 0.34 5.9 T 22 -138.4973748 0.131427E-06 0.254E-03 0.34 4.5 T 23 -138.4973751 -0.308701E-06 0.670E-04 0.34 17.0 T 24 -138.4973751 0.539075E-09 0.534E-04 0.34 21.3 T *** convergence criteria satisfied after 24 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0764688 -29.2922 ... ... ... ... 117 2.0000 -0.4133800 -11.2486 118 2.0000 -0.4095232 -11.1437 119 2.0000 -0.4001854 -10.8896 120 2.0000 -0.3937038 -10.7132 121 2.0000 -0.3869977 -10.5307 122 1.8667 -0.3623348 -9.8596 123 1.1317 -0.3587767 -9.7628 (HOMO) 124 0.0015 -0.3464469 -9.4273 (LUMO) 125 -0.3200119 -8.7080 126 -0.3148179 -8.5666 127 -0.3140659 -8.5462 128 -0.3123063 -8.4983 ... ... ... 238 1.6586164 45.1332 ------------------------------------------------------------- HL-Gap 0.0123298 Eh 0.3355 eV Fermi-level -0.3565782 Eh -9.7030 eV SCC (total) 0 d, 0 h, 0 min, 0.423 sec SCC setup ... 0 min, 0.007 sec ( 1.707%) Dispersion ... 0 min, 0.009 sec ( 2.063%) classical contributions ... 0 min, 0.001 sec ( 0.148%) integral evaluation ... 0 min, 0.034 sec ( 7.936%) iterations ... 0 min, 0.332 sec ( 78.520%) molecular gradient ... 0 min, 0.039 sec ( 9.239%) printout ... 0 min, 0.002 sec ( 0.373%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -136.865190639703 Eh :: :: total w/o Gsasa/hb -136.827370251037 Eh :: :: gradient norm 0.077182135061 Eh/a0 :: :: HOMO-LUMO gap 0.335512128268 eV :: ::.................................................:: :: SCC energy -138.497375078004 Eh :: :: -> isotropic ES 0.215237572199 Eh :: :: -> anisotropic ES -0.017413361804 Eh :: :: -> anisotropic XC 0.085729947019 Eh :: :: -> dispersion -0.142089887844 Eh :: :: -> Gsolv -0.079403248636 Eh :: :: -> Gelec -0.041582859970 Eh :: :: -> Gsasa -0.042344268538 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.623495966101 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000007 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 231 : : ANC micro-cycles 20 : : degrees of freedom 225 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0215454084009961E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010246 0.010338 0.010492 0.010587 0.010603 0.010720 0.010766 0.010816 0.010831 0.010910 0.011056 Highest eigenvalues 2.068054 2.070757 2.191626 2.202379 2.227117 2.393321 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -138.4973751 -0.138497E+03 0.284E-04 0.34 0.0 T 2 -138.4973750 0.498964E-07 0.770E-04 0.34 14.8 T 3 -138.4973751 -0.504729E-07 0.334E-04 0.34 34.1 T SCC iter. ... 0 min, 0.034 sec gradient ... 0 min, 0.043 sec * total energy : -136.8651907 Eh change -0.1300376E-07 Eh gradient norm : 0.0771888 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4204690 α lambda -0.1914197E-01 maximum displ.: 0.1294212 α in ANC's #59, #38, #35, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -138.5779138 -0.138578E+03 0.293E-01 0.33 0.0 T 2 -138.5501391 0.277747E-01 0.603E-01 0.47 1.0 T 3 -138.5816043 -0.314652E-01 0.258E-01 0.35 1.0 T 4 -138.5819537 -0.349426E-03 0.104E-01 0.35 1.0 T 5 -138.5807414 0.121229E-02 0.130E-01 0.35 1.0 T 6 -138.5812231 -0.481720E-03 0.104E-01 0.35 1.0 T 7 -138.5820602 -0.837114E-03 0.392E-02 0.35 1.0 T 8 -138.5820983 -0.381054E-04 0.188E-02 0.35 1.0 T 9 -138.5821149 -0.165273E-04 0.145E-02 0.35 1.0 T 10 -138.5821176 -0.274830E-05 0.113E-02 0.35 1.0 T 11 -138.5821185 -0.924371E-06 0.971E-03 0.35 1.2 T 12 -138.5821241 -0.560221E-05 0.465E-03 0.35 2.5 T 13 -138.5821248 -0.607705E-06 0.286E-03 0.35 4.0 T 14 -138.5821251 -0.297565E-06 0.179E-03 0.35 6.4 T 15 -138.5821252 -0.120262E-06 0.857E-04 0.35 13.3 T 16 -138.5821252 -0.180654E-07 0.561E-04 0.35 20.3 T SCC iter. ... 0 min, 0.200 sec gradient ... 0 min, 0.035 sec * total energy : -136.8782632 Eh change -0.1307251E-01 Eh gradient norm : 0.0364770 Eh/α predicted -0.1126475E-01 ( -13.83%) displ. norm : 0.4896168 α lambda -0.8758707E-02 maximum displ.: 0.1466480 α in ANC's #32, #30, #53, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -138.6321302 -0.138632E+03 0.268E-01 0.35 0.0 T 2 -138.6189796 0.131506E-01 0.480E-01 0.41 1.0 T 3 -138.6328118 -0.138322E-01 0.220E-01 0.33 1.0 T 4 -138.6340942 -0.128237E-02 0.138E-01 0.35 1.0 T 5 -138.6328552 0.123895E-02 0.142E-01 0.34 1.0 T 6 -138.6342981 -0.144288E-02 0.803E-02 0.35 1.0 T 7 -138.6347061 -0.408039E-03 0.360E-02 0.35 1.0 T 8 -138.6347990 -0.928346E-04 0.172E-02 0.35 1.0 T 9 -138.6348072 -0.822448E-05 0.126E-02 0.35 1.0 T 10 -138.6348055 0.168052E-05 0.121E-02 0.35 1.0 T 11 -138.6348117 -0.621303E-05 0.652E-03 0.35 1.7 T 12 -138.6348134 -0.163153E-05 0.351E-03 0.35 3.2 T 13 -138.6348135 -0.128909E-06 0.305E-03 0.35 3.7 T 14 -138.6348137 -0.236134E-06 0.109E-03 0.35 10.4 T 15 -138.6348138 -0.355807E-07 0.795E-04 0.35 14.3 T 16 -138.6348138 -0.367157E-07 0.413E-04 0.35 27.6 T SCC iter. ... 0 min, 0.184 sec gradient ... 0 min, 0.037 sec * total energy : -136.8835212 Eh change -0.5258052E-02 Eh gradient norm : 0.0177622 Eh/α predicted -0.5429196E-02 ( 3.25%) displ. norm : 0.3838191 α lambda -0.2594105E-02 maximum displ.: 0.1248704 α in ANC's #30, #16, #33, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -138.6364344 -0.138636E+03 0.215E-01 0.33 0.0 T 2 -138.6222635 0.141709E-01 0.447E-01 0.40 1.0 T 3 -138.6369080 -0.146445E-01 0.205E-01 0.33 1.0 T 4 -138.6382084 -0.130033E-02 0.638E-02 0.34 1.0 T 5 -138.6373639 0.844445E-03 0.983E-02 0.34 1.0 T 6 -138.6381568 -0.792875E-03 0.421E-02 0.34 1.0 T 7 -138.6382851 -0.128275E-03 0.175E-02 0.34 1.0 T 8 -138.6383046 -0.195657E-04 0.522E-03 0.34 2.2 T 9 -138.6383041 0.530531E-06 0.496E-03 0.34 2.3 T 10 -138.6383054 -0.129446E-05 0.350E-03 0.34 3.3 T 11 -138.6383056 -0.193201E-06 0.249E-03 0.34 4.6 T 12 -138.6383058 -0.184617E-06 0.190E-03 0.34 6.0 T 13 -138.6383058 0.144526E-07 0.159E-03 0.34 7.2 T 14 -138.6383058 -0.741314E-07 0.102E-03 0.34 11.2 T 15 -138.6383059 -0.647617E-07 0.290E-04 0.34 39.3 T 16 -138.6383059 -0.100098E-08 0.233E-04 0.34 48.8 T SCC iter. ... 0 min, 0.172 sec gradient ... 0 min, 0.037 sec * total energy : -136.8852633 Eh change -0.1742079E-02 Eh gradient norm : 0.0142489 Eh/α predicted -0.1488128E-02 ( -14.58%) displ. norm : 0.3719895 α lambda -0.1392097E-02 maximum displ.: 0.1926836 α in ANC's #16, #28, #30, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -138.6358247 -0.138636E+03 0.137E-01 0.33 0.0 T 2 -138.6320506 0.377409E-02 0.253E-01 0.35 1.0 T 3 -138.6357301 -0.367953E-02 0.117E-01 0.32 1.0 T 4 -138.6363355 -0.605324E-03 0.619E-02 0.33 1.0 T 5 -138.6362055 0.129967E-03 0.623E-02 0.33 1.0 T 6 -138.6364426 -0.237097E-03 0.232E-02 0.33 1.0 T 7 -138.6364625 -0.199262E-04 0.107E-02 0.33 1.1 T 8 -138.6364705 -0.802720E-05 0.503E-03 0.33 2.3 T 9 -138.6364719 -0.134273E-05 0.236E-03 0.33 4.8 T 10 -138.6364719 -0.335935E-07 0.190E-03 0.33 6.0 T 11 -138.6364720 -0.106698E-06 0.118E-03 0.33 9.7 T 12 -138.6364721 -0.300646E-07 0.864E-04 0.33 13.2 T 13 -138.6364721 -0.126663E-07 0.621E-04 0.33 18.4 T SCC iter. ... 0 min, 0.139 sec gradient ... 0 min, 0.047 sec * total energy : -136.8862076 Eh change -0.9443432E-03 Eh gradient norm : 0.0102726 Eh/α predicted -0.7923680E-03 ( -16.09%) displ. norm : 0.4081041 α lambda -0.9730916E-03 maximum displ.: 0.2479250 α in ANC's #16, #12, #28, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -138.6225146 -0.138623E+03 0.264E-01 0.31 0.0 T 2 -138.6199398 0.257484E-02 0.213E-01 0.33 1.0 T 3 -138.6099818 0.995796E-02 0.370E-01 0.30 1.0 T 4 -138.6216111 -0.116293E-01 0.197E-01 0.32 1.0 T 5 -138.6229114 -0.130026E-02 0.714E-02 0.32 1.0 T 6 -138.6230699 -0.158447E-03 0.197E-02 0.31 1.0 T 7 -138.6230713 -0.145377E-05 0.126E-02 0.32 1.0 T 8 -138.6230754 -0.410520E-05 0.762E-03 0.31 1.5 T 9 -138.6230762 -0.825509E-06 0.498E-03 0.31 2.3 T 10 -138.6230763 -0.971634E-07 0.319E-03 0.31 3.6 T 11 -138.6230772 -0.842023E-06 0.164E-03 0.31 6.9 T 12 -138.6230773 -0.152064E-06 0.755E-04 0.31 15.1 T 13 -138.6230773 -0.844352E-08 0.600E-04 0.31 19.0 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.047 sec * total energy : -136.8864192 Eh change -0.2115847E-03 Eh gradient norm : 0.0492878 Eh/α predicted -0.5675794E-03 ( 168.25%) displ. norm : 0.3480132 α lambda -0.1757991E-02 maximum displ.: 0.2055203 α in ANC's #16, #12, #11, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -138.6307205 -0.138631E+03 0.242E-01 0.30 0.0 T 2 -138.6295607 0.115980E-02 0.163E-01 0.31 1.0 T 3 -138.6149283 0.146324E-01 0.366E-01 0.30 1.0 T 4 -138.6302130 -0.152848E-01 0.154E-01 0.31 1.0 T 5 -138.6309853 -0.772300E-03 0.464E-02 0.31 1.0 T 6 -138.6310366 -0.512061E-04 0.131E-02 0.30 1.0 T 7 -138.6310366 -0.694754E-07 0.106E-02 0.30 1.1 T 8 -138.6310391 -0.248370E-05 0.580E-03 0.30 2.0 T 9 -138.6310395 -0.395961E-06 0.366E-03 0.30 3.1 T 10 -138.6310394 0.112733E-06 0.215E-03 0.30 5.3 T 11 -138.6310397 -0.310340E-06 0.142E-03 0.30 8.0 T 12 -138.6310398 -0.847320E-07 0.849E-04 0.30 13.4 T 13 -138.6310398 -0.168113E-07 0.597E-04 0.30 19.1 T SCC iter. ... 0 min, 0.147 sec gradient ... 0 min, 0.034 sec * total energy : -136.8869635 Eh change -0.5442590E-03 Eh gradient norm : 0.0226919 Eh/α predicted -0.9854578E-03 ( 81.06%) displ. norm : 0.1157129 α lambda -0.5313838E-03 maximum displ.: 0.0347678 α in ANC's #36, #16, #33, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -138.6358780 -0.138636E+03 0.604E-02 0.31 0.0 T 2 -138.6356704 0.207516E-03 0.954E-02 0.31 1.0 T 3 -138.6358447 -0.174273E-03 0.456E-02 0.31 1.0 T 4 -138.6358632 -0.185277E-04 0.428E-02 0.31 1.0 T 5 -138.6358512 0.120368E-04 0.254E-02 0.31 1.0 T 6 -138.6359091 -0.578378E-04 0.961E-03 0.31 1.2 T 7 -138.6359149 -0.580389E-05 0.429E-03 0.31 2.7 T 8 -138.6359156 -0.753158E-06 0.329E-03 0.31 3.5 T 9 -138.6359158 -0.196960E-06 0.205E-03 0.31 5.5 T 10 -138.6359159 -0.822150E-07 0.159E-03 0.31 7.2 T 11 -138.6359159 0.120021E-07 0.138E-03 0.31 8.3 T 12 -138.6359159 -0.705777E-07 0.854E-04 0.31 13.3 T 13 -138.6359160 -0.313448E-07 0.375E-04 0.31 30.4 T SCC iter. ... 0 min, 0.139 sec gradient ... 0 min, 0.039 sec * total energy : -136.8872944 Eh change -0.3308983E-03 Eh gradient norm : 0.0122586 Eh/α predicted -0.2692519E-03 ( -18.63%) displ. norm : 0.2533359 α lambda -0.4553612E-03 maximum displ.: 0.1376297 α in ANC's #16, #39, #9, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -138.6360554 -0.138636E+03 0.107E-01 0.30 0.0 T 2 -138.6349596 0.109580E-02 0.134E-01 0.31 1.0 T 3 -138.6351141 -0.154506E-03 0.112E-01 0.30 1.0 T 4 -138.6358420 -0.727925E-03 0.917E-02 0.31 1.0 T 5 -138.6361459 -0.303865E-03 0.218E-02 0.31 1.0 T 6 -138.6361819 -0.360578E-04 0.106E-02 0.30 1.1 T 7 -138.6361876 -0.567210E-05 0.529E-03 0.30 2.2 T 8 -138.6361878 -0.222943E-06 0.357E-03 0.30 3.2 T 9 -138.6361880 -0.133537E-06 0.246E-03 0.30 4.6 T 10 -138.6361880 -0.550392E-07 0.155E-03 0.30 7.4 T 11 -138.6361881 -0.393741E-07 0.134E-03 0.30 8.5 T 12 -138.6361881 -0.471294E-07 0.135E-03 0.30 8.5 T 13 -138.6361881 -0.324519E-07 0.523E-04 0.30 21.8 T 14 -138.6361882 -0.124392E-07 0.304E-04 0.30 37.5 T SCC iter. ... 0 min, 0.150 sec gradient ... 0 min, 0.040 sec * total energy : -136.8875802 Eh change -0.2858568E-03 Eh gradient norm : 0.0092844 Eh/α predicted -0.2422941E-03 ( -15.24%) displ. norm : 0.2869588 α lambda -0.2510679E-03 maximum displ.: 0.1707131 α in ANC's #16, #10, #9, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -138.6353320 -0.138635E+03 0.810E-02 0.30 0.0 T 2 -138.6332009 0.213103E-02 0.160E-01 0.31 1.0 T 3 -138.6352423 -0.204131E-02 0.680E-02 0.30 1.0 T 4 -138.6354838 -0.241497E-03 0.448E-02 0.30 1.0 T 5 -138.6355079 -0.241468E-04 0.231E-02 0.30 1.0 T 6 -138.6355152 -0.725330E-05 0.630E-03 0.30 1.8 T 7 -138.6355159 -0.735921E-06 0.323E-03 0.30 3.5 T 8 -138.6355158 0.906150E-07 0.274E-03 0.30 4.2 T 9 -138.6355157 0.113601E-06 0.252E-03 0.30 4.5 T 10 -138.6355162 -0.492068E-06 0.140E-03 0.30 8.2 T 11 -138.6355162 -0.113409E-07 0.109E-03 0.30 10.4 T 12 -138.6355162 -0.280178E-07 0.901E-04 0.30 12.6 T 13 -138.6355162 -0.263506E-07 0.419E-04 0.30 27.2 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.043 sec * total energy : -136.8877544 Eh change -0.1742041E-03 Eh gradient norm : 0.0079693 Eh/α predicted -0.1358739E-03 ( -22.00%) displ. norm : 0.2823269 α lambda -0.1758288E-03 maximum displ.: 0.1516726 α in ANC's #16, #10, #9, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -138.6354181 -0.138635E+03 0.889E-02 0.30 0.0 T 2 -138.6322836 0.313445E-02 0.191E-01 0.30 1.0 T 3 -138.6354375 -0.315389E-02 0.656E-02 0.30 1.0 T 4 -138.6355924 -0.154893E-03 0.452E-02 0.30 1.0 T 5 -138.6356276 -0.351836E-04 0.360E-02 0.30 1.0 T 6 -138.6356674 -0.397433E-04 0.703E-03 0.30 1.6 T 7 -138.6356676 -0.225935E-06 0.555E-03 0.30 2.1 T 8 -138.6356699 -0.233986E-05 0.280E-03 0.30 4.1 T 9 -138.6356702 -0.288959E-06 0.205E-03 0.30 5.6 T 10 -138.6356702 -0.369106E-07 0.107E-03 0.30 10.7 T 11 -138.6356703 -0.134061E-07 0.904E-04 0.30 12.6 T 12 -138.6356703 -0.108020E-07 0.755E-04 0.30 15.1 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.046 sec * total energy : -136.8878612 Eh change -0.1068003E-03 Eh gradient norm : 0.0038362 Eh/α predicted -0.9492670E-04 ( -11.12%) displ. norm : 0.1766922 α lambda -0.9211138E-04 maximum displ.: 0.0694248 α in ANC's #14, #16, #10, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -138.6355698 -0.138636E+03 0.628E-02 0.30 0.0 T 2 -138.6334659 0.210392E-02 0.163E-01 0.30 1.0 T 3 -138.6356942 -0.222828E-02 0.335E-02 0.30 1.0 T 4 -138.6355641 0.130119E-03 0.382E-02 0.30 1.0 T 5 -138.6356775 -0.113485E-03 0.357E-02 0.30 1.0 T 6 -138.6357350 -0.574738E-04 0.582E-03 0.30 2.0 T 7 -138.6357366 -0.155296E-05 0.387E-03 0.30 2.9 T 8 -138.6357374 -0.795793E-06 0.172E-03 0.30 6.6 T 9 -138.6357374 -0.198760E-07 0.136E-03 0.30 8.4 T 10 -138.6357374 -0.228232E-07 0.965E-04 0.30 11.8 T 11 -138.6357374 -0.260236E-07 0.731E-04 0.30 15.6 T SCC iter. ... 0 min, 0.149 sec gradient ... 0 min, 0.045 sec * total energy : -136.8879301 Eh change -0.6885236E-04 Eh gradient norm : 0.0033259 Eh/α predicted -0.4749432E-04 ( -31.02%) displ. norm : 0.2450769 α lambda -0.1346787E-03 maximum displ.: 0.1242960 α in ANC's #14, #2, #10, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -138.6363065 -0.138636E+03 0.942E-02 0.30 0.0 T 2 -138.6317173 0.458920E-02 0.245E-01 0.30 1.0 T 3 -138.6366044 -0.488712E-02 0.463E-02 0.30 1.0 T 4 -138.6361266 0.477796E-03 0.726E-02 0.30 1.0 T 5 -138.6365985 -0.471880E-03 0.450E-02 0.30 1.0 T 6 -138.6366832 -0.846858E-04 0.876E-03 0.30 1.3 T 7 -138.6366859 -0.274066E-05 0.540E-03 0.30 2.1 T 8 -138.6366877 -0.177983E-05 0.232E-03 0.30 4.9 T 9 -138.6366876 0.755321E-07 0.202E-03 0.30 5.7 T 10 -138.6366877 -0.121764E-06 0.139E-03 0.30 8.2 T 11 -138.6366878 -0.781879E-07 0.103E-03 0.30 11.0 T 12 -138.6366878 -0.163568E-07 0.839E-04 0.30 13.6 T 13 -138.6366878 -0.216150E-08 0.597E-04 0.30 19.1 T SCC iter. ... 0 min, 0.178 sec gradient ... 0 min, 0.045 sec * total energy : -136.8880293 Eh change -0.9922188E-04 Eh gradient norm : 0.0029795 Eh/α predicted -0.7138880E-04 ( -28.05%) displ. norm : 0.3021455 α lambda -0.1338673E-03 maximum displ.: 0.1647842 α in ANC's #14, #2, #10, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -138.6347581 -0.138635E+03 0.109E-01 0.29 0.0 T 2 -138.6293274 0.543074E-02 0.256E-01 0.30 1.0 T 3 -138.6350362 -0.570876E-02 0.592E-02 0.29 1.0 T 4 -138.6345090 0.527218E-03 0.856E-02 0.30 1.0 T 5 -138.6351045 -0.595578E-03 0.465E-02 0.29 1.0 T 6 -138.6351798 -0.752508E-04 0.955E-03 0.29 1.2 T 7 -138.6351829 -0.314669E-05 0.603E-03 0.29 1.9 T 8 -138.6351852 -0.225897E-05 0.236E-03 0.29 4.8 T 9 -138.6351852 0.262696E-07 0.188E-03 0.29 6.1 T 10 -138.6351853 -0.124313E-06 0.107E-03 0.29 10.7 T 11 -138.6351853 -0.419428E-07 0.805E-04 0.29 14.2 T 12 -138.6351853 -0.120095E-07 0.661E-04 0.29 17.2 T SCC iter. ... 0 min, 0.160 sec gradient ... 0 min, 0.046 sec * total energy : -136.8881146 Eh change -0.8530177E-04 Eh gradient norm : 0.0054663 Eh/α predicted -0.7304552E-04 ( -14.37%) displ. norm : 0.2990253 α lambda -0.1373886E-03 maximum displ.: 0.1786287 α in ANC's #14, #2, #13, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -138.6364985 -0.138636E+03 0.797E-02 0.29 0.0 T 2 -138.6342688 0.222972E-02 0.170E-01 0.30 1.0 T 3 -138.6365025 -0.223373E-02 0.513E-02 0.29 1.0 T 4 -138.6365486 -0.460960E-04 0.456E-02 0.29 1.0 T 5 -138.6366387 -0.900751E-04 0.226E-02 0.29 1.0 T 6 -138.6366594 -0.207724E-04 0.534E-03 0.29 2.1 T 7 -138.6366602 -0.761854E-06 0.310E-03 0.29 3.7 T 8 -138.6366603 -0.776238E-07 0.189E-03 0.29 6.0 T 9 -138.6366603 -0.321317E-07 0.809E-04 0.29 14.1 T 10 -138.6366603 0.932678E-08 0.731E-04 0.29 15.6 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.045 sec * total energy : -136.8881971 Eh change -0.8243928E-04 Eh gradient norm : 0.0040446 Eh/α predicted -0.7484219E-04 ( -9.22%) displ. norm : 0.2349536 α lambda -0.9376310E-04 maximum displ.: 0.1537616 α in ANC's #14, #2, #13, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -138.6363453 -0.138636E+03 0.524E-02 0.29 0.0 T 2 -138.6352514 0.109387E-02 0.102E-01 0.29 1.0 T 3 -138.6362924 -0.104097E-02 0.412E-02 0.29 1.0 T 4 -138.6363271 -0.347012E-04 0.492E-02 0.29 1.0 T 5 -138.6364143 -0.872402E-04 0.160E-02 0.29 1.0 T 6 -138.6364246 -0.102349E-04 0.570E-03 0.29 2.0 T 7 -138.6364251 -0.475609E-06 0.293E-03 0.29 3.9 T 8 -138.6364251 -0.396944E-07 0.124E-03 0.29 9.2 T 9 -138.6364251 0.269670E-07 0.105E-03 0.29 10.9 T 10 -138.6364251 -0.394058E-07 0.624E-04 0.29 18.3 T 11 -138.6364251 -0.287537E-07 0.378E-04 0.29 30.1 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.045 sec * total energy : -136.8882730 Eh change -0.7595368E-04 Eh gradient norm : 0.0031663 Eh/α predicted -0.4947200E-04 ( -34.87%) displ. norm : 0.3499980 α lambda -0.1651861E-03 maximum displ.: 0.2425260 α in ANC's #14, #2, #13, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -138.6352007 -0.138635E+03 0.891E-02 0.29 0.0 T 2 -138.6342477 0.953009E-03 0.122E-01 0.29 1.0 T 3 -138.6350892 -0.841511E-03 0.764E-02 0.29 1.0 T 4 -138.6352058 -0.116647E-03 0.669E-02 0.29 1.0 T 5 -138.6351966 0.926333E-05 0.407E-02 0.29 1.0 T 6 -138.6353324 -0.135861E-03 0.110E-02 0.29 1.0 T 7 -138.6353386 -0.617733E-05 0.624E-03 0.29 1.8 T 8 -138.6353411 -0.254665E-05 0.226E-03 0.29 5.0 T 9 -138.6353413 -0.150205E-06 0.156E-03 0.29 7.3 T 10 -138.6353413 0.567366E-08 0.104E-03 0.29 11.0 T 11 -138.6353414 -0.660787E-07 0.452E-04 0.29 25.2 T 12 -138.6353414 -0.333517E-08 0.391E-04 0.29 29.2 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.049 sec * total energy : -136.8883758 Eh change -0.1027566E-03 Eh gradient norm : 0.0067638 Eh/α predicted -0.9271186E-04 ( -9.78%) displ. norm : 0.2434025 α lambda -0.1509342E-03 maximum displ.: 0.1255189 α in ANC's #14, #2, #12, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -138.6402221 -0.138640E+03 0.103E-01 0.29 0.0 T 2 -138.6370518 0.317030E-02 0.224E-01 0.28 1.0 T 3 -138.6402573 -0.320551E-02 0.787E-02 0.29 1.0 T 4 -138.6400809 0.176396E-03 0.776E-02 0.29 1.0 T 5 -138.6400103 0.706071E-04 0.662E-02 0.29 1.0 T 6 -138.6404768 -0.466469E-03 0.127E-02 0.29 1.0 T 7 -138.6404859 -0.913231E-05 0.533E-03 0.29 2.1 T 8 -138.6404868 -0.930382E-06 0.276E-03 0.29 4.1 T 9 -138.6404868 0.694766E-07 0.230E-03 0.29 5.0 T 10 -138.6404871 -0.331923E-06 0.926E-04 0.29 12.3 T 11 -138.6404871 -0.104641E-07 0.644E-04 0.29 17.7 T SCC iter. ... 0 min, 0.151 sec gradient ... 0 min, 0.039 sec * total energy : -136.8883469 Eh change 0.2890905E-04 Eh gradient norm : 0.0221040 Eh/α predicted -0.7994203E-04 (-376.53%) displ. norm : 0.0649098 α lambda -0.1738547E-03 maximum displ.: 0.0290516 α in ANC's #12, #13, #16, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -138.6367483 -0.138637E+03 0.497E-02 0.29 0.0 T 2 -138.6364851 0.263175E-03 0.579E-02 0.28 1.0 T 3 -138.6364346 0.504913E-04 0.653E-02 0.29 1.0 T 4 -138.6367012 -0.266583E-03 0.289E-02 0.29 1.0 T 5 -138.6367584 -0.572067E-04 0.195E-02 0.29 1.0 T 6 -138.6367766 -0.181751E-04 0.349E-03 0.29 3.3 T 7 -138.6367770 -0.371998E-06 0.251E-03 0.29 4.5 T 8 -138.6367773 -0.336125E-06 0.112E-03 0.29 10.2 T 9 -138.6367774 -0.637389E-07 0.885E-04 0.29 12.9 T 10 -138.6367774 -0.645252E-08 0.348E-04 0.29 32.7 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.045 sec * total energy : -136.8884513 Eh change -0.1044087E-03 Eh gradient norm : 0.0037126 Eh/α predicted -0.8729647E-04 ( -16.39%) displ. norm : 0.0553605 α lambda -0.4184039E-04 maximum displ.: 0.0175297 α in ANC's #2, #3, #10, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -138.6361217 -0.138636E+03 0.219E-02 0.29 0.0 T 2 -138.6361161 0.558598E-05 0.163E-02 0.29 1.0 T 3 -138.6360553 0.608218E-04 0.251E-02 0.29 1.0 T 4 -138.6360905 -0.351688E-04 0.233E-02 0.29 1.0 T 5 -138.6361249 -0.344363E-04 0.352E-03 0.29 3.2 T 6 -138.6361253 -0.376919E-06 0.206E-03 0.29 5.5 T 7 -138.6361253 -0.340239E-07 0.108E-03 0.29 10.5 T 8 -138.6361253 -0.384061E-07 0.934E-04 0.29 12.2 T 9 -138.6361254 -0.349422E-08 0.416E-04 0.29 27.4 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.045 sec * total energy : -136.8884751 Eh change -0.2386892E-04 Eh gradient norm : 0.0036909 Eh/α predicted -0.2098678E-04 ( -12.07%) displ. norm : 0.0845202 α lambda -0.2885756E-04 maximum displ.: 0.0384757 α in ANC's #2, #14, #3, ... * RMSD in coord.: 0.3822542 α energy gain -0.2328450E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0454642608634639E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010567 0.010714 0.010771 0.010954 0.011150 0.011236 0.011267 0.011364 0.011399 0.011592 0.011812 Highest eigenvalues 2.147439 2.152153 2.269645 2.280302 2.303867 2.409509 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -138.6358326 -0.138636E+03 0.210E-02 0.29 0.0 T 2 -138.6357318 0.100744E-03 0.358E-02 0.29 1.0 T 3 -138.6358239 -0.921276E-04 0.155E-02 0.29 1.0 T 4 -138.6358063 0.176477E-04 0.247E-02 0.29 1.0 T 5 -138.6358409 -0.346073E-04 0.979E-03 0.29 1.2 T 6 -138.6358442 -0.325329E-05 0.350E-03 0.29 3.3 T 7 -138.6358444 -0.272433E-06 0.130E-03 0.29 8.7 T 8 -138.6358445 -0.356729E-07 0.766E-04 0.29 14.9 T 9 -138.6358445 -0.295842E-07 0.451E-04 0.29 25.3 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.039 sec * total energy : -136.8884960 Eh change -0.2082319E-04 Eh gradient norm : 0.0033111 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0209921 α lambda -0.2849362E-05 maximum displ.: 0.0096580 α in ANC's #3, #10, #7, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -138.6366778 -0.138637E+03 0.698E-03 0.29 0.0 T 2 -138.6366699 0.787790E-05 0.861E-03 0.29 1.3 T 3 -138.6366708 -0.887244E-06 0.846E-03 0.29 1.3 T 4 -138.6366758 -0.499788E-05 0.631E-03 0.29 1.8 T 5 -138.6366784 -0.263535E-05 0.248E-03 0.29 4.6 T 6 -138.6366785 -0.469455E-07 0.473E-04 0.29 24.1 T 7 -138.6366785 -0.506554E-08 0.335E-04 0.29 34.0 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.041 sec * total energy : -136.8885033 Eh change -0.7306794E-05 Eh gradient norm : 0.0010309 Eh/α predicted -0.5372534E-05 ( -26.47%) displ. norm : 0.0678056 α lambda -0.1041143E-04 maximum displ.: 0.0317781 α in ANC's #3, #10, #7, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -138.6372513 -0.138637E+03 0.209E-02 0.29 0.0 T 2 -138.6371493 0.101998E-03 0.310E-02 0.29 1.0 T 3 -138.6372158 -0.664985E-04 0.213E-02 0.29 1.0 T 4 -138.6372333 -0.174653E-04 0.221E-02 0.29 1.0 T 5 -138.6372591 -0.258830E-04 0.618E-03 0.29 1.8 T 6 -138.6372595 -0.367901E-06 0.138E-03 0.29 8.3 T 7 -138.6372595 -0.478340E-08 0.938E-04 0.29 12.1 T 8 -138.6372595 -0.110824E-07 0.825E-04 0.29 13.8 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.046 sec * total energy : -136.8885146 Eh change -0.1133806E-04 Eh gradient norm : 0.0028984 Eh/α predicted -0.5240261E-05 ( -53.78%) displ. norm : 0.0724776 α lambda -0.1282404E-04 maximum displ.: 0.0345569 α in ANC's #3, #7, #10, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -138.6369997 -0.138637E+03 0.236E-02 0.29 0.0 T 2 -138.6368960 0.103712E-03 0.321E-02 0.29 1.0 T 3 -138.6369404 -0.443865E-04 0.257E-02 0.29 1.0 T 4 -138.6369792 -0.388446E-04 0.263E-02 0.29 1.0 T 5 -138.6370085 -0.292669E-04 0.686E-03 0.29 1.7 T 6 -138.6370090 -0.498092E-06 0.149E-03 0.29 7.7 T 7 -138.6370090 -0.167052E-07 0.117E-03 0.29 9.7 T 8 -138.6370090 -0.269608E-07 0.665E-04 0.29 17.1 T 9 -138.6370091 -0.117344E-07 0.314E-04 0.29 36.3 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.038 sec * total energy : -136.8885251 Eh change -0.1053889E-04 Eh gradient norm : 0.0016830 Eh/α predicted -0.6466804E-05 ( -38.64%) displ. norm : 0.1988489 α lambda -0.1773439E-04 maximum displ.: 0.0976876 α in ANC's #3, #7, #10, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -138.6360536 -0.138636E+03 0.627E-02 0.29 0.0 T 2 -138.6352594 0.794212E-03 0.897E-02 0.28 1.0 T 3 -138.6356915 -0.432100E-03 0.653E-02 0.29 1.0 T 4 -138.6359441 -0.252577E-03 0.691E-02 0.29 1.0 T 5 -138.6361191 -0.175021E-03 0.185E-02 0.29 1.0 T 6 -138.6361221 -0.294335E-05 0.412E-03 0.29 2.8 T 7 -138.6361223 -0.259848E-06 0.323E-03 0.29 3.5 T 8 -138.6361225 -0.145064E-06 0.157E-03 0.29 7.2 T 9 -138.6361226 -0.102910E-06 0.910E-04 0.29 12.5 T 10 -138.6361226 -0.146756E-07 0.503E-04 0.29 22.6 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.043 sec * total energy : -136.8885377 Eh change -0.1258524E-04 Eh gradient norm : 0.0024227 Eh/α predicted -0.9064655E-05 ( -27.97%) displ. norm : 0.0284664 α lambda -0.7284919E-05 maximum displ.: 0.0161261 α in ANC's #3, #7, #9, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -138.6364500 -0.138636E+03 0.167E-02 0.28 0.0 T 2 -138.6364464 0.358394E-05 0.129E-02 0.28 1.0 T 3 -138.6364294 0.170016E-04 0.195E-02 0.29 1.0 T 4 -138.6364429 -0.135301E-04 0.113E-02 0.28 1.0 T 5 -138.6364507 -0.783865E-05 0.314E-03 0.28 3.6 T 6 -138.6364514 -0.650935E-06 0.101E-03 0.28 11.3 T 7 -138.6364514 -0.424224E-07 0.556E-04 0.28 20.5 T 8 -138.6364514 -0.499091E-08 0.319E-04 0.28 35.7 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.046 sec * total energy : -136.8885437 Eh change -0.5975877E-05 Eh gradient norm : 0.0009308 Eh/α predicted -0.3647269E-05 ( -38.97%) displ. norm : 0.1041744 α lambda -0.1452136E-04 maximum displ.: 0.0576687 α in ANC's #3, #7, #1, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -138.6370460 -0.138637E+03 0.566E-02 0.28 0.0 T 2 -138.6369991 0.469755E-04 0.494E-02 0.28 1.0 T 3 -138.6369239 0.751618E-04 0.663E-02 0.28 1.0 T 4 -138.6370255 -0.101552E-03 0.311E-02 0.28 1.0 T 5 -138.6370527 -0.272580E-04 0.101E-02 0.28 1.1 T 6 -138.6370621 -0.937614E-05 0.426E-03 0.28 2.7 T 7 -138.6370636 -0.152158E-05 0.218E-03 0.28 5.2 T 8 -138.6370637 -0.718357E-07 0.113E-03 0.28 10.1 T 9 -138.6370638 -0.687513E-07 0.572E-04 0.28 19.9 T 10 -138.6370638 0.560982E-08 0.463E-04 0.28 24.6 T SCC iter. ... 0 min, 0.133 sec gradient ... 0 min, 0.041 sec * total energy : -136.8885563 Eh change -0.1256922E-04 Eh gradient norm : 0.0016215 Eh/α predicted -0.7296040E-05 ( -41.95%) displ. norm : 0.0776097 α lambda -0.4947984E-05 maximum displ.: 0.0452322 α in ANC's #3, #7, #1, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -138.6366507 -0.138637E+03 0.209E-02 0.28 0.0 T 2 -138.6365949 0.557755E-04 0.303E-02 0.28 1.0 T 3 -138.6366386 -0.436427E-04 0.163E-02 0.28 1.0 T 4 -138.6366156 0.229339E-04 0.253E-02 0.28 1.0 T 5 -138.6366531 -0.375017E-04 0.920E-03 0.28 1.2 T 6 -138.6366578 -0.463194E-05 0.210E-03 0.28 5.4 T 7 -138.6366579 -0.123237E-06 0.112E-03 0.28 10.2 T 8 -138.6366579 -0.226538E-08 0.684E-04 0.28 16.7 T 9 -138.6366579 -0.317285E-07 0.333E-04 0.28 34.2 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.036 sec * total energy : -136.8885623 Eh change -0.6008309E-05 Eh gradient norm : 0.0008346 Eh/α predicted -0.2481796E-05 ( -58.69%) displ. norm : 0.1206372 α lambda -0.7768904E-05 maximum displ.: 0.0709230 α in ANC's #3, #1, #7, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -138.6363270 -0.138636E+03 0.241E-02 0.28 0.0 T 2 -138.6362228 0.104187E-03 0.407E-02 0.28 1.0 T 3 -138.6363254 -0.102594E-03 0.163E-02 0.28 1.0 T 4 -138.6362885 0.368753E-04 0.278E-02 0.28 1.0 T 5 -138.6363278 -0.393211E-04 0.127E-02 0.28 1.0 T 6 -138.6363397 -0.119011E-04 0.314E-03 0.28 3.6 T 7 -138.6363400 -0.270037E-06 0.144E-03 0.28 7.9 T 8 -138.6363400 0.864304E-09 0.941E-04 0.28 12.1 T 9 -138.6363400 -0.677901E-07 0.425E-04 0.28 26.8 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.046 sec * total energy : -136.8885710 Eh change -0.8685221E-05 Eh gradient norm : 0.0005314 Eh/α predicted -0.3911557E-05 ( -54.96%) displ. norm : 0.1293419 α lambda -0.6607709E-05 maximum displ.: 0.0763991 α in ANC's #3, #6, #1, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -138.6362250 -0.138636E+03 0.367E-02 0.28 0.0 T 2 -138.6360653 0.159668E-03 0.449E-02 0.28 1.0 T 3 -138.6360925 -0.271712E-04 0.383E-02 0.28 1.0 T 4 -138.6361267 -0.342290E-04 0.461E-02 0.28 1.0 T 5 -138.6362389 -0.112223E-03 0.932E-03 0.28 1.2 T 6 -138.6362426 -0.365947E-05 0.270E-03 0.28 4.2 T 7 -138.6362426 -0.702397E-07 0.164E-03 0.28 7.0 T 8 -138.6362426 0.241432E-07 0.106E-03 0.28 10.7 T 9 -138.6362427 -0.746858E-07 0.522E-04 0.28 21.8 T 10 -138.6362427 -0.395923E-08 0.400E-04 0.28 28.5 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.045 sec * total energy : -136.8885775 Eh change -0.6536991E-05 Eh gradient norm : 0.0009580 Eh/α predicted -0.3330924E-05 ( -49.05%) displ. norm : 0.0875253 α lambda -0.3497295E-05 maximum displ.: 0.0529044 α in ANC's #3, #6, #1, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -138.6363688 -0.138636E+03 0.198E-02 0.28 0.0 T 2 -138.6362606 0.108178E-03 0.356E-02 0.28 1.0 T 3 -138.6363618 -0.101242E-03 0.147E-02 0.28 1.0 T 4 -138.6363390 0.228053E-04 0.264E-02 0.28 1.0 T 5 -138.6363760 -0.369504E-04 0.646E-03 0.28 1.8 T 6 -138.6363790 -0.297895E-05 0.212E-03 0.28 5.4 T 7 -138.6363790 -0.789483E-07 0.989E-04 0.28 11.5 T 8 -138.6363790 0.141989E-07 0.701E-04 0.28 16.3 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.038 sec * total energy : -136.8885812 Eh change -0.3722154E-05 Eh gradient norm : 0.0004699 Eh/α predicted -0.1755767E-05 ( -52.83%) displ. norm : 0.0647279 α lambda -0.2654158E-05 maximum displ.: 0.0406790 α in ANC's #3, #6, #1, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 31 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0233906 Eh -14.6778 kcal/mol total RMSD : 0.4168942 a0 0.2206 Å total power (kW/mol): -1.9810317 (step) -9.6965 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 6.333 sec optimizer setup ... 0 min, 0.001 sec ( 0.015%) model hessian ... 0 min, 0.227 sec ( 3.583%) ANC generation ... 0 min, 0.013 sec ( 0.206%) coordinate transformation ... 0 min, 0.003 sec ( 0.046%) single point calculation ... 0 min, 6.062 sec ( 95.708%) optimization log ... 0 min, 0.013 sec ( 0.205%) hessian update ... 0 min, 0.002 sec ( 0.037%) rational function ... 0 min, 0.009 sec ( 0.141%) ================ final structure: ================ 77 xtb: 6.5.1 (b24c23e) N -3.12709878626856 -4.15797522013233 1.81836969463769 C -3.46338526707656 -5.03385770712071 0.71470310971087 C -3.77166968270456 -6.40885752822224 1.29395662180642 N -3.01227547866995 -6.54586639894561 2.54054550289842 C -3.39069347565938 -7.78934707765310 3.24502817502634 C -3.95456187891893 -7.42355924274554 4.62376755351467 N -4.54807890623932 -6.11937373155688 4.46120106764862 Mo -3.46507086880916 -4.61495616429033 3.72287146368340 N -1.75029584777579 -5.34067681978396 4.38586455289911 C -0.85780427615374 -6.16348595685385 3.59454224315691 C -1.56311446526680 -6.51382280408111 2.28572040681319 H -0.61414040398267 -7.07268823209760 4.16002233800249 H 0.07384212438448 -5.62373069724589 3.38637015281800 H -1.21509670934715 -7.47765773143349 1.89793481579119 H -1.33331871704456 -5.74759281658300 1.54565263955103 H -4.68375828254739 -8.17221828183214 4.94216225620752 H -3.16231179372091 -7.37525393855965 5.38563280750802 H -4.16731269468099 -8.30071494284807 2.67101010388818 H -2.53605532336026 -8.46065465786983 3.34538322587794 H -2.63507071660977 -5.08293561457706 -0.00236397850708 H -4.33816726894602 -4.63295951375451 0.19162264134669 H -3.50475633561118 -7.20038278804185 0.58384325723056 H -4.84319862479553 -6.46107794828300 1.52544717510567 C -2.66474378931195 -2.93979554648196 1.47785723644309 C -2.40639894510994 -2.44844344902813 0.17979956527279 C -1.91890599652272 -1.17868315853497 0.01160586707480 C -1.68729907539869 -0.33954118767229 1.11155961567060 C -1.92479698330274 -0.78527134745775 2.38330945932773 C -2.39822292538450 -2.09691031016288 2.59314638768011 N -2.73455836251841 -2.62610794947747 3.78754516569005 C -2.25693955666170 -2.02453101883130 4.90953941253930 C -0.94580859036239 -1.64698714057152 5.16462761414304 O -0.46202871100197 -1.04049814627269 6.09786993240033 Cl 0.23738026789078 -2.38396346167014 3.98573118106314 C -5.79347564564421 -5.86087426831483 4.90489929008729 C -6.64648159021128 -6.67784406182696 5.66872184738226 C -7.91251061820136 -6.24185857922511 5.97716890990255 C -8.37416290359846 -4.99970511103270 5.53377177228530 C -7.55659484220929 -4.17266525114150 4.79910293575795 C -6.24802459344123 -4.57620617901427 4.49541175618680 N -5.33257660899467 -3.88168975406386 3.75828058929934 C -5.61744060874110 -2.55910799515287 3.49839293985500 C -5.44179043469403 -2.01307544031588 2.25386958963020 O -5.20059518710821 -2.51132755774687 1.16653897537737 Cl -5.74743644610631 -0.19747989536067 2.27664079307848 C -1.39951356634659 -5.16480813093035 5.67599930913630 C -0.16249019594722 -5.50735508431498 6.25977319465118 C 0.08357927414240 -5.21387658971388 7.57658851281392 C -0.87604447826917 -4.55452366806955 8.35513836602908 C -2.09617493947678 -4.23205535981295 7.82474010873286 C -2.40369341887863 -4.56786369586124 6.49020351031777 N -3.55665683014270 -4.25200482955708 5.85671655683561 C -4.64599511118424 -3.90878726289985 6.56727874668099 C -5.05204379539595 -4.55590251512279 7.75027765928405 O -4.63860086116139 -5.52773904812997 8.33063764077870 Cl -6.58285391568245 -3.79077556593174 8.37141690643143 H -2.62008200432192 -3.04853875008500 -0.68896714276214 H -1.73256791356901 -0.80408423733235 -0.98332855783191 H -1.34699475440465 0.67184589684339 0.94990406196767 H -1.79295658737893 -0.12972411288831 3.23327438662957 H -2.93386285201461 -1.89543647270328 5.74710300064978 H -6.31402233682118 -7.63694578781708 6.03164890329850 H -8.56338000739621 -6.86775938234120 6.56763123016680 H -9.37886809240993 -4.68629709435795 5.77093776372943 H -7.91976742119384 -3.22027104663754 4.44207256524114 H -6.04976002063302 -1.94869947284511 4.28370090396391 H 0.61697810227843 -5.95376191202705 5.66503829072008 H 1.04035938209919 -5.45929918772889 8.01063283196175 H -0.64301484886453 -4.27654646003847 9.37100220546609 H -2.81484125988867 -3.67985766052955 8.41038869630930 H -5.30534930202502 -3.15693232485933 6.16331915667031 N -6.76062598562347 -5.33037788059907 1.34849301586255 H -7.32247838047382 -5.38038530320620 0.50548694963654 H -6.32819945367385 -4.40994366632120 1.35964434885098 H -7.40260072401157 -5.36290283242908 2.13257078592541 N 0.09906080021877 -3.77180435990512 1.11741771493952 N 0.86035532488840 -3.08285057798265 0.72610271414188 Bond Distances (Angstroems) --------------------------- N1-C2=1.4486 N1-Mo8=1.9875 N1-C24=1.3467 C2-N1=1.4486 C2-C3=1.5235 C2-H20=1.0967 C2-H21=1.0953 C3-C2=1.5235 C3-N4=1.4661 C3-H22=1.0964 C3-H23=1.0975 N4-C3=1.4661 N4-C5=1.4784 N4-Mo8=2.3090 N4-C11=1.4717 C5-N4=1.4784 C5-C6=1.5338 C5-H18=1.0928 C5-H19=1.0914 C6-C5=1.5338 C6-N7=1.4421 C6-H16=1.0925 C6-H17=1.1002 N7-C6=1.4421 N7-Mo8=1.9953 N7-C35=1.3471 Mo8-N1=1.9875 Mo8-N4=2.3090 Mo8-N7=1.9953 Mo8-N9=1.9765 Mo8-N30=2.1198 Mo8-N41=2.0066 Mo8-N52=2.1664 N9-Mo8=1.9765 N9-C10=1.4491 N9-C46=1.3485 C10-N9=1.4491 C10-C11=1.5275 C10-H12=1.0981 C10-H13=1.0966 C11-N4=1.4717 C11-C10=1.5275 C11-H14=1.0957 C11-H15=1.0898 H12-C10=1.0981 H13-C10=1.0966 H14-C11=1.0957 H15-C11=1.0898 H16-C6=1.0925 H17-C6=1.1002 H18-C5=1.0928 H19-C5=1.0914 H20-C2=1.0967 H21-C2=1.0953 H22-C3=1.0964 H23-C3=1.0975 C24-N1=1.3467 C24-C25=1.4118 C24-C29=1.4232 C25-C24=1.4118 C25-C26=1.3705 C25-H57=1.0773 C26-C25=1.3705 C26-C27=1.4027 C26-H58=1.0793 C27-C26=1.4027 C27-C28=1.3684 C27-H59=1.0793 C28-C27=1.3684 C28-C29=1.4102 C28-H60=1.0815 C29-C24=1.4232 C29-C28=1.4102 C29-N30=1.3490 N30-Mo8=2.1198 N30-C29=1.3490 N30-C31=1.3597 C31-N30=1.3597 C31-C32=1.3880 C31-H61=1.0846 C32-C31=1.3880 C32-O33=1.2136 C32-Cl34=1.8256 O33-C32=1.2136 Cl34-C32=1.8256 C35-N7=1.3471 C35-C36=1.4066 C35-C40=1.4229 C36-C35=1.4066 C36-C37=1.3741 C36-H62=1.0780 C37-C36=1.3741 C37-C38=1.3974 C37-H63=1.0789 C38-C37=1.3974 C38-C39=1.3756 C38-H64=1.0788 C39-C38=1.3756 C39-C40=1.4027 C39-H65=1.0800 C40-C35=1.4229 C40-C39=1.4027 C40-N41=1.3652 N41-Mo8=2.0066 N41-C40=1.3652 N41-C42=1.3776 C42-N41=1.3776 C42-C43=1.3703 C42-H66=1.0845 C43-C42=1.3703 C43-O44=1.2201 C43-Cl45=1.8413 O44-C43=1.2201 Cl45-C43=1.8413 C46-N9=1.3485 C46-C47=1.4101 C46-C51=1.4240 C47-C46=1.4101 C47-C48=1.3714 C47-H67=1.0773 C48-C47=1.3714 C48-C49=1.4006 C48-H68=1.0789 C49-C48=1.4006 C49-C50=1.3690 C49-H69=1.0787 C50-C49=1.3690 C50-C51=1.4101 C50-H70=1.0791 C51-C46=1.4240 C51-C50=1.4101 C51-N52=1.3529 N52-Mo8=2.1664 N52-C51=1.3529 N52-C53=1.3451 C53-N52=1.3451 C53-C54=1.4082 C53-H71=1.0785 C54-C53=1.4082 C54-O55=1.2051 C54-Cl56=1.8206 O55-C54=1.2051 Cl56-C54=1.8206 H57-C25=1.0773 H58-C26=1.0793 H59-C27=1.0793 H60-C28=1.0815 H61-C31=1.0846 H62-C36=1.0780 H63-C37=1.0789 H64-C38=1.0788 H65-C39=1.0800 H66-C42=1.0845 H67-C47=1.0773 H68-C48=1.0789 H69-C49=1.0787 H70-C50=1.0791 H71-C53=1.0785 N72-H73=1.0143 N72-H74=1.0170 N72-H75=1.0139 H73-N72=1.0143 H74-N72=1.0170 H75-N72=1.0139 N76-N77=1.0988 N77-N76=1.0988 C H Rav=1.0866 sigma=0.0081 Rmin=1.0773 Rmax=1.1002 27 C C Rav=1.4126 sigma=0.0473 Rmin=1.3684 Rmax=1.5338 24 N H Rav=1.0151 sigma=0.0014 Rmin=1.0139 Rmax=1.0170 3 N C Rav=1.3965 sigma=0.0526 Rmin=1.3451 Rmax=1.4784 15 N N Rav=1.0988 sigma=0.0000 Rmin=1.0988 Rmax=1.0988 1 O C Rav=1.2129 sigma=0.0062 Rmin=1.2051 Rmax=1.2201 3 Cl C Rav=1.8292 sigma=0.0088 Rmin=1.8206 Rmax=1.8413 3 Mo N Rav=2.0802 sigma=0.1154 Rmin=1.9765 Rmax=2.3090 7 selected bond angles (degree) -------------------- Mo8-N1-C2=123.48 C24-N1-C2=115.72 C24-N1-Mo8=120.57 C3-C2-N1=107.64 H20-C2-N1=110.48 H20-C2-C3=111.16 H21-C2-N1=109.15 H21-C2-C3=110.51 H21-C2-H20=107.90 N4-C3-C2=107.63 H22-C3-C2=110.86 H22-C3-N4=110.93 H23-C3-C2=108.71 H23-C3-N4=108.78 H23-C3-H22=109.87 C5-N4-C3=110.56 Mo8-N4-C3=104.81 Mo8-N4-C5=114.15 C11-N4-C3=111.15 C11-N4-C5=110.66 C11-N4-Mo8=105.28 C6-C5-N4=108.77 H18-C5-N4=108.98 H18-C5-C6=108.81 H19-C5-N4=111.14 H19-C5-C6=110.60 H19-C5-H18=108.48 N7-C6-C5=105.41 H16-C6-C5=110.12 H16-C6-N7=112.20 H17-C6-C5=111.61 H17-C6-N7=109.56 H17-C6-H16=107.99 Mo8-N7-C6=120.01 C35-N7-C6=121.13 C35-N7-Mo8=118.62 N4-Mo8-N1= 70.63 N7-Mo8-N1=128.33 N7-Mo8-N4= 70.45 N9-Mo8-N1=104.97 N9-Mo8-N4= 72.22 N9-Mo8-N7= 94.01 N30-Mo8-N1= 75.81 N30-Mo8-N4=137.11 N30-Mo8-N7=152.03 N30-Mo8-N9= 92.02 N41-Mo8-N1= 95.23 N41-Mo8-N4=119.81 N41-Mo8-N7= 76.34 N41-Mo8-N9=159.34 N41-Mo8-N30= 88.70 N52-Mo8-N1=155.85 N52-Mo8-N4=130.75 N52-Mo8-N7= 74.86 N52-Mo8-N9= 76.57 N52-Mo8-N30= 80.06 N52-Mo8-N41= 83.23 C10-N9-Mo8=124.03 C46-N9-Mo8=119.91 C46-N9-C10=115.87 C11-C10-N9=108.29 H12-C10-N9=109.00 H12-C10-C11=110.72 H13-C10-N9=110.33 H13-C10-C11=110.03 H13-C10-H12=108.47 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=346.63 C3-C2-N1-C24=172.12 H20-C2-N1-Mo8=225.09 H20-C2-N1-C24= 50.57 H21-C2-N1-Mo8=106.60 H21-C2-N1-C24=292.08 N4-C3-C2-N1=332.19 N4-C3-C2-H20= 93.30 N4-C3-C2-H21=213.09 H22-C3-C2-N1=210.71 H22-C3-C2-H20=331.83 H22-C3-C2-H21= 91.61 H23-C3-C2-N1= 89.84 H23-C3-C2-H20=210.96 H23-C3-C2-H21=330.74 C5-N4-C3-C2=173.00 C5-N4-C3-H22=294.43 C5-N4-C3-H23= 55.39 Mo8-N4-C3-C2= 49.55 Mo8-N4-C3-H22=170.98 Mo8-N4-C3-H23=291.94 C11-N4-C3-C2=296.31 C11-N4-C3-H22= 57.74 C11-N4-C3-H23=178.70 C6-C5-N4-C3=240.35 C6-C5-N4-Mo8=358.22 C6-C5-N4-C11=116.76 H18-C5-N4-C3=358.84 H18-C5-N4-Mo8=116.71 H18-C5-N4-C11=235.26 H19-C5-N4-C3=118.34 H19-C5-N4-Mo8=236.21 H19-C5-N4-C11=354.75 N7-C6-C5-N4= 29.49 N7-C6-C5-H18=270.89 N7-C6-C5-H19=151.82 H16-C6-C5-N4=150.71 H16-C6-C5-H18= 32.11 H16-C6-C5-H19=273.04 H17-C6-C5-N4=270.64 H17-C6-C5-H18=152.04 H17-C6-C5-H19= 32.97 Mo8-N7-C6-C5=305.54 Mo8-N7-C6-H16=185.69 Mo8-N7-C6-H17= 65.75 C35-N7-C6-C5=131.27 C35-N7-C6-H16= 11.42 C35-N7-C6-H17=251.48 N4-Mo8-N1-C2= 32.00 N4-Mo8-N1-C24=206.26 N7-Mo8-N1-C2=348.91 N7-Mo8-N1-C24=163.17 N9-Mo8-N1-C2= 96.59 N9-Mo8-N1-C24=270.85 N30-Mo8-N1-C2=184.87 N30-Mo8-N1-C24=359.13 N41-Mo8-N1-C2=272.20 N41-Mo8-N1-C24= 86.46 N52-Mo8-N1-C2=187.10 N52-Mo8-N1-C24= 1.36 N1-Mo8-N4-C3=316.67 N1-Mo8-N4-C5=195.55 N1-Mo8-N4-C11= 73.99 N7-Mo8-N4-C3=102.01 N7-Mo8-N4-C5=340.89 N7-Mo8-N4-C11=219.33 N9-Mo8-N4-C3=203.06 N9-Mo8-N4-C5= 81.95 N9-Mo8-N4-C11=320.39 N30-Mo8-N4-C3=276.16 N30-Mo8-N4-C5=155.04 N30-Mo8-N4-C11= 33.48 N41-Mo8-N4-C3= 41.49 N41-Mo8-N4-C5=280.38 N41-Mo8-N4-C11=158.82 N52-Mo8-N4-C3=149.81 N52-Mo8-N4-C5= 28.70 N52-Mo8-N4-C11=267.14 N1-Mo8-N7-C6= 84.57 N1-Mo8-N7-C35=258.98 N4-Mo8-N7-C6= 41.42 N4-Mo8-N7-C35=215.83 N9-Mo8-N7-C6=331.89 N9-Mo8-N7-C35=146.30 N30-Mo8-N7-C6=229.92 N30-Mo8-N7-C35= 44.33 N41-Mo8-N7-C6=170.41 N41-Mo8-N7-C35=344.82 N52-Mo8-N7-C6=256.97 N52-Mo8-N7-C35= 71.38 C10-N9-Mo8-N1=323.32 C10-N9-Mo8-N4= 26.80 C10-N9-Mo8-N7= 94.80 C10-N9-Mo8-N30=247.46 C10-N9-Mo8-N41=155.78 C10-N9-Mo8-N52=168.19 C46-N9-Mo8-N1=148.47 C46-N9-Mo8-N4=211.96 C46-N9-Mo8-N7=279.95 C46-N9-Mo8-N30= 72.62 C46-N9-Mo8-N41=340.94 C46-N9-Mo8-N52=353.34 C11-C10-N9-Mo8=352.09 C11-C10-N9-C46=167.13 H12-C10-N9-Mo8=231.57 H12-C10-N9-C46= 46.61 H13-C10-N9-Mo8=112.57 H13-C10-N9-C46=287.60 CMA Distance (Angstroems) --------------------------- R(CMA): 3.4107 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 242 : : # atomic orbitals 238 : : # shells 128 : : # electrons 245 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -138.6363791 -0.138636E+03 0.333E-04 0.28 0.0 T 2 -138.6363791 0.117005E-07 0.619E-04 0.28 18.4 T 3 -138.6363791 -0.133114E-07 0.269E-04 0.28 42.4 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0750507 -29.2536 ... ... ... ... 117 2.0000 -0.4169443 -11.3456 118 2.0000 -0.4118283 -11.2064 119 2.0000 -0.4039668 -10.9925 120 2.0000 -0.3962513 -10.7825 121 2.0000 -0.3926483 -10.6845 122 1.9587 -0.3647570 -9.9255 123 1.0369 -0.3587816 -9.7629 (HOMO) 124 0.0044 -0.3484858 -9.4828 (LUMO) 125 -0.3147793 -8.5656 126 -0.3099855 -8.4351 127 -0.3094572 -8.4208 128 -0.3039690 -8.2714 ... ... ... 238 1.8405256 50.0832 ------------------------------------------------------------- HL-Gap 0.0102958 Eh 0.2802 eV Fermi-level -0.3577011 Eh -9.7335 eV SCC (total) 0 d, 0 h, 0 min, 0.090 sec SCC setup ... 0 min, 0.002 sec ( 1.860%) Dispersion ... 0 min, 0.001 sec ( 1.528%) classical contributions ... 0 min, 0.000 sec ( 0.254%) integral evaluation ... 0 min, 0.011 sec ( 12.380%) iterations ... 0 min, 0.032 sec ( 35.280%) molecular gradient ... 0 min, 0.043 sec ( 47.879%) printout ... 0 min, 0.001 sec ( 0.761%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -136.888581260161 Eh :: :: total w/o Gsasa/hb -136.853871031793 Eh :: :: gradient norm 0.000479218145 Eh/a0 :: :: HOMO-LUMO gap 0.280164103466 eV :: ::.................................................:: :: SCC energy -138.636379065590 Eh :: :: -> isotropic ES 0.225260576950 Eh :: :: -> anisotropic ES -0.022661555456 Eh :: :: -> anisotropic XC 0.078276848273 Eh :: :: -> dispersion -0.151468077613 Eh :: :: -> Gsolv -0.077200003903 Eh :: :: -> Gelec -0.042489775536 Eh :: :: -> Gsasa -0.039234108240 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.738401541453 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000002 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00047 estimated CPU time 36.93 min estimated wall time 3.08 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 3.52 13.01 25.68 29.18 32.86 40.68 eigval : 42.39 47.68 51.17 52.99 56.26 60.06 eigval : 64.68 68.18 75.34 81.42 84.89 85.99 eigval : 89.38 94.66 107.08 108.21 113.27 120.01 eigval : 141.22 145.74 153.35 154.90 158.63 161.63 eigval : 179.57 181.06 184.10 197.81 202.82 213.58 eigval : 216.44 221.33 226.79 242.16 256.82 260.01 eigval : 270.70 281.89 295.52 298.60 307.75 313.22 eigval : 322.64 337.64 351.37 357.19 363.87 373.98 eigval : 381.23 389.84 393.65 407.16 408.56 416.25 eigval : 421.39 428.04 455.32 460.74 466.94 478.11 eigval : 491.51 501.30 502.25 506.53 512.85 515.23 eigval : 520.33 525.10 530.95 542.90 549.90 554.18 eigval : 559.98 564.03 582.44 594.14 597.40 615.15 eigval : 619.63 644.30 656.20 682.90 685.93 691.06 eigval : 694.34 716.07 738.11 743.14 760.41 761.92 eigval : 768.35 779.76 801.43 823.24 836.98 841.53 eigval : 850.66 851.77 858.49 863.28 866.63 875.80 eigval : 895.24 899.97 901.36 904.32 907.02 912.91 eigval : 916.11 921.78 951.91 995.93 998.72 1034.50 eigval : 1047.30 1056.40 1059.64 1074.26 1076.47 1080.88 eigval : 1083.93 1085.04 1087.82 1104.62 1108.27 1113.37 eigval : 1122.09 1138.37 1145.79 1154.77 1158.73 1173.78 eigval : 1174.61 1177.46 1177.67 1182.56 1192.03 1197.53 eigval : 1204.78 1210.46 1213.00 1217.51 1233.46 1238.40 eigval : 1238.98 1244.45 1258.15 1274.82 1298.44 1301.63 eigval : 1304.95 1307.18 1312.74 1314.66 1317.82 1319.89 eigval : 1336.01 1338.00 1344.44 1349.00 1350.24 1354.84 eigval : 1368.82 1371.19 1375.89 1413.59 1416.54 1420.39 eigval : 1438.84 1440.34 1445.22 1447.17 1454.30 1455.44 eigval : 1460.43 1468.57 1475.88 1527.77 1529.76 1539.50 eigval : 1568.59 1575.76 1575.88 1578.02 1586.58 1664.01 eigval : 1683.58 1713.10 2418.28 2874.00 2899.70 2901.72 eigval : 2911.69 2922.45 2928.65 2935.22 2945.86 2972.02 eigval : 2979.79 2982.06 3011.34 3012.55 3019.35 3067.40 eigval : 3085.05 3089.28 3090.56 3091.33 3094.19 3096.42 eigval : 3098.74 3101.24 3107.01 3109.01 3116.28 3119.05 eigval : 3389.35 3437.73 3456.92 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0750511 -29.2536 ... ... ... ... 111 2.0000 -0.4371683 -11.8960 112 2.0000 -0.4322245 -11.7614 113 2.0000 -0.4316195 -11.7450 114 2.0000 -0.4261417 -11.5959 115 2.0000 -0.4214463 -11.4681 116 2.0000 -0.4176603 -11.3651 117 2.0000 -0.4169446 -11.3456 118 2.0000 -0.4118285 -11.2064 119 2.0000 -0.4039670 -10.9925 120 2.0000 -0.3962513 -10.7825 121 2.0000 -0.3926484 -10.6845 122 1.9587 -0.3647579 -9.9256 123 1.0369 -0.3587813 -9.7629 (HOMO) 124 0.0044 -0.3484857 -9.4828 (LUMO) 125 -0.3147797 -8.5656 126 -0.3099862 -8.4352 127 -0.3094579 -8.4208 128 -0.3039694 -8.2714 129 -0.2702858 -7.3549 130 -0.2475947 -6.7374 131 -0.2420740 -6.5872 132 -0.2409302 -6.5560 133 -0.2347444 -6.3877 134 -0.2301609 -6.2630 ... ... ... 238 1.8405250 50.0832 ------------------------------------------------------------- HL-Gap 0.0102956 Eh 0.2802 eV Fermi-level -0.3577011 Eh -9.7335 eV # Z covCN q C6AA α(0) 1 7 N 2.697 -0.172 24.720 7.384 2 6 C 3.818 -0.013 20.797 6.490 3 6 C 3.819 -0.044 21.346 6.575 4 7 N 3.487 -0.087 22.934 7.113 5 6 C 3.775 -0.037 21.272 6.572 6 6 C 3.826 -0.005 20.654 6.467 7 7 N 2.707 -0.202 25.381 7.482 8 42 Mo 7.095 0.592 358.298 38.932 9 7 N 2.693 -0.203 25.418 7.488 10 6 C 3.816 -0.006 20.673 6.471 11 6 C 3.811 -0.038 21.240 6.560 12 1 H 0.923 0.091 1.869 2.138 13 1 H 0.924 0.094 1.845 2.124 14 1 H 0.924 0.111 1.692 2.034 15 1 H 0.925 0.091 1.871 2.139 16 1 H 0.924 0.095 1.832 2.117 17 1 H 0.923 0.077 2.006 2.215 18 1 H 0.924 0.106 1.731 2.058 19 1 H 0.924 0.110 1.696 2.036 20 1 H 0.924 0.081 1.969 2.195 21 1 H 0.924 0.105 1.743 2.065 22 1 H 0.924 0.104 1.745 2.066 23 1 H 0.924 0.117 1.635 2.000 24 6 C 3.072 0.090 25.918 8.347 25 6 C 2.912 -0.049 29.211 8.863 26 6 C 2.917 -0.029 28.719 8.788 27 6 C 2.915 -0.031 28.767 8.795 28 6 C 2.913 -0.039 28.960 8.824 29 6 C 3.061 0.086 26.022 8.365 30 7 N 2.677 -0.138 23.989 7.274 31 6 C 2.938 -0.016 28.401 8.740 32 6 C 2.721 0.271 22.425 7.752 33 8 O 0.871 -0.449 22.671 6.384 34 17 Cl 0.942 -0.267 107.658 15.874 35 6 C 3.078 0.066 26.447 8.431 36 6 C 2.912 -0.048 29.193 8.860 37 6 C 2.917 -0.029 28.716 8.787 38 6 C 2.916 -0.030 28.756 8.793 39 6 C 2.912 -0.051 29.257 8.869 40 6 C 3.118 0.064 26.408 8.417 41 7 N 2.694 -0.156 24.373 7.332 42 6 C 2.991 -0.038 28.930 8.823 43 6 C 2.723 0.269 22.451 7.757 44 8 O 0.867 -0.448 22.658 6.382 45 17 Cl 0.944 -0.331 109.809 16.032 46 6 C 3.084 0.071 26.326 8.411 47 6 C 2.913 -0.049 29.209 8.862 48 6 C 2.916 -0.021 28.540 8.760 49 6 C 2.915 -0.025 28.639 8.775 50 6 C 2.914 -0.032 28.793 8.799 51 6 C 3.044 0.072 26.359 8.421 52 7 N 2.664 -0.129 23.797 7.245 53 6 C 2.931 -0.008 28.221 8.712 54 6 C 2.723 0.282 22.218 7.716 55 8 O 0.869 -0.388 21.437 6.208 56 17 Cl 0.956 -0.265 107.574 15.868 57 1 H 0.926 0.062 2.175 2.306 58 1 H 0.926 0.060 2.202 2.321 59 1 H 0.926 0.050 2.315 2.379 60 1 H 0.925 0.026 2.642 2.542 61 1 H 0.925 0.057 2.238 2.340 62 1 H 0.926 0.063 2.163 2.300 63 1 H 0.926 0.060 2.198 2.318 64 1 H 0.926 0.055 2.260 2.351 65 1 H 0.926 0.043 2.415 2.430 66 1 H 0.925 0.034 2.533 2.489 67 1 H 0.926 0.071 2.070 2.250 68 1 H 0.926 0.068 2.102 2.267 69 1 H 0.926 0.060 2.202 2.321 70 1 H 0.926 0.038 2.477 2.461 71 1 H 0.926 0.069 2.098 2.265 72 7 N 2.580 -0.457 32.015 8.403 73 1 H 0.860 0.152 1.386 1.844 74 1 H 0.860 0.173 1.252 1.753 75 1 H 0.860 0.146 1.427 1.872 76 7 N 0.981 -0.011 21.142 6.615 77 7 N 0.981 0.007 20.821 6.565 Mol. C6AA /au·bohr⁶ : 94870.904297 Mol. C8AA /au·bohr⁸ : 2768713.381244 Mol. α(0) /au : 489.380593 Wiberg/Mayer (AO) data. largest (>0.10) Wiberg bond orders for each atom --------------------------------------------------------------------------- # Z sym total # sym WBO # sym WBO # sym WBO --------------------------------------------------------------------------- 1 7 N 3.474 -- 24 C 1.266 2 C 0.996 8 Mo 0.923 2 6 C 3.969 -- 1 N 0.996 3 C 0.992 20 H 0.947 21 H 0.936 3 6 C 3.951 -- 2 C 0.992 4 N 0.967 22 H 0.957 23 H 0.930 4 7 N 3.540 -- 3 C 0.967 11 C 0.965 5 C 0.960 8 Mo 0.503 5 6 C 3.946 -- 6 C 0.981 18 H 0.960 4 N 0.960 19 H 0.958 6 6 C 3.969 -- 7 N 0.994 5 C 0.981 16 H 0.952 17 H 0.934 7 7 N 3.433 -- 35 C 1.252 6 C 0.994 8 Mo 0.874 8 42 Mo 6.960 -- 1 N 0.923 9 N 0.904 7 N 0.874 41 N 0.862 30 N 0.636 52 N 0.601 4 N 0.503 42 C 0.111 9 7 N 3.468 -- 46 C 1.264 10 C 0.995 8 Mo 0.904 10 6 C 3.967 -- 9 N 0.995 11 C 0.989 12 H 0.948 13 H 0.942 11 6 C 3.955 -- 10 C 0.989 4 N 0.965 14 H 0.955 15 H 0.943 12 1 H 0.986 -- 10 C 0.948 13 1 H 0.987 -- 10 C 0.942 14 1 H 0.986 -- 11 C 0.955 15 1 H 0.991 -- 11 C 0.943 16 1 H 0.990 -- 6 C 0.952 17 1 H 0.990 -- 6 C 0.934 18 1 H 0.988 -- 5 C 0.960 19 1 H 0.987 -- 5 C 0.958 20 1 H 0.989 -- 2 C 0.947 21 1 H 0.984 -- 2 C 0.936 22 1 H 0.987 -- 3 C 0.957 23 1 H 0.985 -- 3 C 0.930 24 6 C 3.939 -- 1 N 1.266 25 C 1.262 29 C 1.160 25 6 C 3.975 -- 26 C 1.536 24 C 1.262 57 H 0.961 28 C 0.106 26 6 C 3.953 -- 25 C 1.536 27 C 1.316 58 H 0.968 27 6 C 3.955 -- 28 C 1.540 26 C 1.316 59 H 0.969 28 6 C 3.964 -- 27 C 1.540 29 C 1.266 60 H 0.963 25 C 0.106 29 6 C 3.958 -- 28 C 1.266 30 N 1.254 24 C 1.160 30 7 N 3.424 -- 29 C 1.254 31 C 1.232 8 Mo 0.636 31 6 C 3.820 -- 32 C 1.316 30 N 1.232 61 H 0.920 32 6 C 3.865 -- 33 O 1.660 31 C 1.316 34 Cl 0.795 33 8 O 1.962 -- 32 C 1.660 34 Cl 0.135 34 17 Cl 1.027 -- 32 C 0.795 33 O 0.135 35 6 C 3.965 -- 36 C 1.280 7 N 1.252 40 C 1.168 36 6 C 3.960 -- 37 C 1.512 35 C 1.280 62 H 0.958 39 C 0.102 37 6 C 3.977 -- 36 C 1.512 38 C 1.350 63 H 0.968 38 6 C 3.956 -- 39 C 1.498 37 C 1.350 64 H 0.969 39 6 C 3.978 -- 38 C 1.498 40 C 1.308 65 H 0.962 36 C 0.102 40 6 C 3.947 -- 39 C 1.308 41 N 1.191 35 C 1.168 41 7 N 3.481 -- 40 C 1.191 42 C 1.147 8 Mo 0.862 42 6 C 3.868 -- 43 C 1.394 41 N 1.147 66 H 0.941 44 O 0.123 8 Mo 0.111 43 6 C 3.899 -- 44 O 1.603 42 C 1.394 45 Cl 0.774 44 8 O 2.014 -- 43 C 1.603 45 Cl 0.126 42 C 0.123 45 17 Cl 0.961 -- 43 C 0.774 44 O 0.126 46 6 C 3.953 -- 47 C 1.276 9 N 1.264 51 C 1.170 47 6 C 3.979 -- 48 C 1.526 46 C 1.276 67 H 0.960 50 C 0.106 48 6 C 3.956 -- 47 C 1.526 49 C 1.325 68 H 0.967 49 6 C 3.956 -- 50 C 1.536 48 C 1.325 69 H 0.967 50 6 C 3.968 -- 49 C 1.536 51 C 1.271 70 H 0.963 47 C 0.106 51 6 C 3.964 -- 50 C 1.271 52 N 1.233 46 C 1.170 52 7 N 3.458 -- 53 C 1.305 51 C 1.233 8 Mo 0.601 53 6 C 3.859 -- 52 N 1.305 54 C 1.230 71 H 0.934 54 6 C 3.871 -- 55 O 1.720 53 C 1.230 56 Cl 0.824 55 8 O 2.057 -- 54 C 1.720 56 Cl 0.147 56 17 Cl 1.026 -- 54 C 0.824 55 O 0.147 57 1 H 0.995 -- 25 C 0.961 58 1 H 0.996 -- 26 C 0.968 59 1 H 0.996 -- 27 C 0.969 60 1 H 0.998 -- 28 C 0.963 61 1 H 0.993 -- 31 C 0.920 62 1 H 0.995 -- 36 C 0.958 63 1 H 0.995 -- 37 C 0.968 64 1 H 0.996 -- 38 C 0.969 65 1 H 0.997 -- 39 C 0.962 66 1 H 0.996 -- 42 C 0.941 67 1 H 0.994 -- 47 C 0.960 68 1 H 0.995 -- 48 C 0.967 69 1 H 0.995 -- 49 C 0.967 70 1 H 0.998 -- 50 C 0.963 71 1 H 0.993 -- 53 C 0.934 72 7 N 2.949 -- 73 H 0.974 75 H 0.972 74 H 0.948 73 1 H 0.977 -- 72 N 0.974 74 1 H 0.970 -- 72 N 0.948 75 1 H 0.978 -- 72 N 0.972 76 7 N 3.014 -- 77 N 2.984 77 7 N 2.996 -- 76 N 2.984 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 1.542 -8.555 -3.970 full: 1.058 -7.109 -3.274 20.075 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -59.878 53.868 186.274 51.876 -32.378 -126.396 q+dip: -44.097 44.053 153.130 39.189 -27.131 -109.033 full: -44.165 43.658 154.290 40.565 -25.716 -110.125 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 780.9441476 center of mass at/Å : -3.4525551 -4.0059682 4.0700143 moments of inertia/u·Å² : 0.5848592E+04 0.7429425E+04 0.8652222E+04 rotational constants/cm⁻¹ : 0.2882340E-02 0.2269036E-02 0.1948359E-02 * 79 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4485645 2 6 C 3 6 C 1.5235481 3 6 C 4 7 N 1.4660952 4 7 N 5 6 C 1.4784250 5 6 C 6 6 C 1.5338419 6 6 C 7 7 N 1.4420786 1 7 N 8 42 Mo 1.9875071 7 7 N 8 42 Mo 1.9953220 8 42 Mo 9 7 N 1.9765334 9 7 N 10 6 C 1.4490505 4 7 N 11 6 C 1.4717441 10 6 C 11 6 C 1.5274860 10 6 C 12 1 H 1.0980842 10 6 C 13 1 H 1.0966479 11 6 C 14 1 H 1.0956605 11 6 C 15 1 H 1.0897775 6 6 C 16 1 H 1.0925169 6 6 C 17 1 H 1.1001966 5 6 C 18 1 H 1.0927632 5 6 C 19 1 H 1.0913898 2 6 C 20 1 H 1.0966764 2 6 C 21 1 H 1.0952517 3 6 C 22 1 H 1.0963650 3 6 C 23 1 H 1.0974923 1 7 N 24 6 C 1.3467305 24 6 C 25 6 C 1.4117801 25 6 C 26 6 C 1.3704853 26 6 C 27 6 C 1.4027472 27 6 C 28 6 C 1.3683671 24 6 C 29 6 C 1.4231511 28 6 C 29 6 C 1.4101634 8 42 Mo 30 7 N 2.1197522 29 6 C 30 7 N 1.3489850 30 7 N 31 6 C 1.3597375 31 6 C 32 6 C 1.3880469 32 6 C 33 8 O 1.2135952 7 7 N 35 6 C 1.3471093 35 6 C 36 6 C 1.4065860 36 6 C 37 6 C 1.3740643 37 6 C 38 6 C 1.3973795 38 6 C 39 6 C 1.3755548 35 6 C 40 6 C 1.4229080 39 6 C 40 6 C 1.4026511 8 42 Mo 41 7 N 2.0066170 40 6 C 41 7 N 1.3651962 41 7 N 42 6 C 1.3776473 42 6 C 43 6 C 1.3703442 43 6 C 44 8 O 1.2201305 9 7 N 46 6 C 1.3484903 46 6 C 47 6 C 1.4100913 47 6 C 48 6 C 1.3713799 48 6 C 49 6 C 1.4006300 49 6 C 50 6 C 1.3689510 46 6 C 51 6 C 1.4239553 50 6 C 51 6 C 1.4100791 8 42 Mo 52 7 N 2.1664296 (max) 51 6 C 52 7 N 1.3529218 52 7 N 53 6 C 1.3451227 53 6 C 54 6 C 1.4082331 54 6 C 55 8 O 1.2050806 25 6 C 57 1 H 1.0772793 26 6 C 58 1 H 1.0793243 27 6 C 59 1 H 1.0792792 28 6 C 60 1 H 1.0814641 31 6 C 61 1 H 1.0846214 36 6 C 62 1 H 1.0780174 37 6 C 63 1 H 1.0789016 38 6 C 64 1 H 1.0788443 39 6 C 65 1 H 1.0800092 42 6 C 66 1 H 1.0845310 47 6 C 67 1 H 1.0772928 48 6 C 68 1 H 1.0789139 49 6 C 69 1 H 1.0786815 50 6 C 70 1 H 1.0790681 53 6 C 71 1 H 1.0785256 72 7 N 73 1 H 1.0143167 72 7 N 74 1 H 1.0170135 72 7 N 75 1 H 1.0138874 (min) 76 7 N 77 7 N 1.0987968 * 7 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 27 1.0865769 1.1001966 1.0772793 6 C 6 C 24 1.4126010 1.5338419 1.3683671 1 H 7 N 3 1.0150725 1.0170135 1.0138874 6 C 7 N 15 1.3965266 1.4784250 1.3451227 7 N 7 N 1 1.0987968 1.0987968 1.0987968 6 C 8 O 3 1.2129354 1.2201305 1.2050806 7 N 42 Mo 6 2.0420269 2.1664296 1.9765334 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 3.52 13.01 25.68 29.18 32.86 40.68 eigval : 42.39 47.68 51.17 52.99 56.26 60.06 eigval : 64.68 68.18 75.34 81.42 84.89 85.99 eigval : 89.38 94.66 107.08 108.21 113.27 120.01 eigval : 141.22 145.74 153.35 154.90 158.63 161.63 eigval : 179.57 181.06 184.10 197.81 202.82 213.58 eigval : 216.44 221.33 226.79 242.16 256.82 260.01 eigval : 270.70 281.89 295.52 298.60 307.75 313.22 eigval : 322.64 337.64 351.37 357.19 363.87 373.98 eigval : 381.23 389.84 393.65 407.16 408.56 416.25 eigval : 421.39 428.04 455.32 460.74 466.94 478.11 eigval : 491.51 501.30 502.25 506.53 512.85 515.23 eigval : 520.33 525.10 530.95 542.90 549.90 554.18 eigval : 559.98 564.03 582.44 594.14 597.40 615.15 eigval : 619.63 644.30 656.20 682.90 685.93 691.06 eigval : 694.34 716.07 738.11 743.14 760.41 761.92 eigval : 768.35 779.76 801.43 823.24 836.98 841.53 eigval : 850.66 851.77 858.49 863.28 866.63 875.80 eigval : 895.24 899.97 901.36 904.32 907.02 912.91 eigval : 916.11 921.78 951.91 995.93 998.72 1034.50 eigval : 1047.30 1056.40 1059.64 1074.26 1076.47 1080.88 eigval : 1083.93 1085.04 1087.82 1104.62 1108.27 1113.37 eigval : 1122.09 1138.37 1145.79 1154.77 1158.73 1173.78 eigval : 1174.61 1177.46 1177.67 1182.56 1192.03 1197.53 eigval : 1204.78 1210.46 1213.00 1217.51 1233.46 1238.40 eigval : 1238.98 1244.45 1258.15 1274.82 1298.44 1301.63 eigval : 1304.95 1307.18 1312.74 1314.66 1317.82 1319.89 eigval : 1336.01 1338.00 1344.44 1349.00 1350.24 1354.84 eigval : 1368.82 1371.19 1375.89 1413.59 1416.54 1420.39 eigval : 1438.84 1440.34 1445.22 1447.17 1454.30 1455.44 eigval : 1460.43 1468.57 1475.88 1527.77 1529.76 1539.50 eigval : 1568.59 1575.76 1575.88 1578.02 1586.58 1664.01 eigval : 1683.58 1713.10 2418.28 2874.00 2899.70 2901.72 eigval : 2911.69 2922.45 2928.65 2935.22 2945.86 2972.02 eigval : 2979.79 2982.06 3011.34 3012.55 3019.35 3067.40 eigval : 3085.05 3089.28 3090.56 3091.33 3094.19 3096.42 eigval : 3098.74 3101.24 3107.01 3109.01 3116.28 3119.05 eigval : 3389.35 3437.73 3456.92 reduced masses (amu) 1: 24.16 2: 22.69 3: 22.49 4: 20.37 5: 19.57 6: 20.11 7: 20.29 8: 22.10 9: 22.44 10: 25.96 11: 18.26 12: 14.32 13: 22.60 14: 23.26 15: 16.63 16: 25.30 17: 17.24 18: 16.84 19: 14.27 20: 19.82 21: 18.83 22: 16.09 23: 13.89 24: 14.93 25: 15.03 26: 13.71 27: 14.24 28: 14.39 29: 15.95 30: 17.72 31: 14.45 32: 4.49 33: 14.14 34: 12.48 35: 13.92 36: 18.32 37: 13.87 38: 16.62 39: 14.00 40: 11.58 41: 12.84 42: 11.51 43: 10.73 44: 9.58 45: 15.01 46: 46.25 47: 30.97 48: 32.55 49: 14.40 50: 14.44 51: 16.51 52: 26.97 53: 17.00 54: 33.14 55: 22.52 56: 9.23 57: 18.00 58: 11.74 59: 17.03 60: 13.88 61: 13.28 62: 13.69 63: 18.64 64: 20.24 65: 17.98 66: 18.54 67: 13.81 68: 15.18 69: 12.64 70: 12.66 71: 10.85 72: 12.66 73: 11.65 74: 11.11 75: 10.98 76: 11.96 77: 11.16 78: 11.61 79: 12.13 80: 12.17 81: 12.61 82: 12.27 83: 12.43 84: 11.65 85: 12.26 86: 11.59 87: 12.14 88: 11.77 89: 11.30 90: 11.40 91: 10.56 92: 10.46 93: 6.29 94: 11.24 95: 10.17 96: 6.69 97: 11.50 98: 10.89 99: 10.75 100: 4.96 101: 4.37 102: 4.14 103: 4.38 104: 10.35 105: 6.39 106: 7.15 107: 11.51 108: 11.69 109: 3.78 110: 4.05 111: 4.66 112: 10.49 113: 7.22 114: 11.41 115: 8.15 116: 3.94 117: 7.98 118: 4.72 119: 4.22 120: 3.18 121: 3.38 122: 3.38 123: 8.37 124: 8.32 125: 9.20 126: 8.10 127: 7.98 128: 7.22 129: 11.23 130: 10.28 131: 10.13 132: 6.47 133: 7.44 134: 7.33 135: 8.56 136: 8.74 137: 9.86 138: 10.34 139: 7.63 140: 7.33 141: 7.41 142: 5.89 143: 6.17 144: 2.54 145: 2.68 146: 3.34 147: 1.92 148: 3.04 149: 4.62 150: 4.05 151: 4.35 152: 5.28 153: 5.62 154: 3.68 155: 3.24 156: 5.10 157: 4.87 158: 6.04 159: 5.17 160: 9.71 161: 9.81 162: 4.52 163: 6.62 164: 7.34 165: 4.98 166: 7.52 167: 3.87 168: 7.48 169: 9.76 170: 3.88 171: 6.58 172: 8.91 173: 9.61 174: 9.57 175: 11.19 176: 11.28 177: 11.80 178: 8.71 179: 8.91 180: 9.16 181: 8.72 182: 5.64 183: 5.48 184: 5.47 185: 5.49 186: 5.38 187: 4.50 188: 2.07 189: 2.18 190: 11.50 191: 11.53 192: 11.50 193: 11.29 194: 11.30 195: 11.30 196: 1.87 197: 1.84 198: 13.15 199: 13.18 200: 13.10 201: 14.01 202: 1.76 203: 1.88 204: 1.83 205: 1.73 206: 1.57 207: 1.81 208: 1.76 209: 1.61 210: 1.68 211: 1.90 212: 1.62 213: 1.78 214: 1.72 215: 1.76 216: 1.80 217: 1.79 218: 1.79 219: 1.79 220: 1.79 221: 1.79 222: 1.81 223: 1.87 224: 1.85 225: 1.89 226: 1.91 227: 1.86 228: 1.87 229: 1.41 230: 1.87 231: 2.03 IR intensities (km·mol⁻¹) 1: 14.25 2: 4.74 3: 3.61 4: 3.30 5: 11.79 6: 0.17 7: 28.80 8: 24.52 9: 5.10 10: 13.69 11: 7.87 12: 7.05 13: 6.52 14: 6.13 15: 28.27 16: 16.03 17: 9.80 18: 2.65 19: 40.01 20: 19.61 21: 6.87 22: 2.53 23: 4.01 24: 18.68 25: 6.01 26: 89.78 27: 4.92 28: 7.54 29: 23.51 30: 32.77 31: 16.27 32: 42.27 33: 6.34 34: 61.19 35: 9.54 36: 77.60 37:108.88 38: 21.39 39: 8.28 40: 28.14 41: 26.56 42: 9.18 43: 96.27 44: 50.55 45: 22.02 46: 32.23 47: 5.89 48: 30.37 49: 12.73 50: 7.10 51: 19.05 52: 2.01 53: 40.19 54: 10.94 55: 39.68 56:197.35 57:179.12 58: 22.04 59: 27.28 60: 26.52 61: 23.44 62: 17.43 63: 4.30 64:110.99 65: 31.58 66: 23.46 67: 26.32 68: 4.94 69: 53.14 70: 79.63 71: 5.84 72:224.70 73: 26.22 74: 42.36 75: 20.98 76: 24.80 77: 68.23 78: 45.11 79: 23.91 80:120.94 81: 56.67 82: 49.02 83: 44.66 84: 36.78 85: 3.67 86: 39.22 87: 8.58 88:161.09 89: 56.66 90:188.80 91: 14.71 92: 3.79 93:229.50 94: 72.45 95: 10.14 96:255.43 97: 29.90 98:225.38 99: 31.80 100:157.39 101: 44.36 102: 45.97 103: 91.06 104:210.81 105: 53.90 106: 76.41 107: 27.75 108:106.13 109: 11.04 110: 15.62 111: 3.78 112:151.38 113: 37.64 114: 10.85 115: 39.02 116: 0.94 117: 68.98 118: 70.17 119: 0.15 120: 9.17 121: 0.09 122: 1.73 123: 32.90 124: 43.49 125: 3.07 126: 1.63 127: 48.88 128: 8.79 129:534.91 130: 63.50 131: 87.06 132: 7.42 133: 28.59 134: 18.68 135: 70.94 136:100.01 137:108.18 138: 21.94 139: 27.53 140: 0.58 141:181.88 142:125.48 143: 13.58 144: 45.94 145:141.65 146:163.77 147: 22.51 148: 18.24 149:218.28 150: 19.14 151: 3.70 152: 22.74 153: 72.46 154: 23.40 155:342.30 156: 6.51 157: 0.76 158: 79.59 159: 49.14 160:150.70 161:192.17 162: 57.95 163:132.88 164: 64.99 165:233.36 166: 61.93 167: 41.59 168: 9.42 169: 75.85 170: 6.80 171:333.01 172:157.92 173:759.73 174:534.68 175: 99.83 176:291.46 177:115.69 178: 51.80 179: 30.23 180: 18.39 181: 46.71 182: 29.41 183: 30.45 184: 41.96 185: 1.97 186: 16.59 187: 7.03 188:116.65 189: 48.57 190: 48.69 191: 31.64 192: 14.87 193: 12.83 194: 15.80 195: 9.96 196: 87.13 197:264.57 198:****** 199:****** 200:351.44 201: 51.40 202: 27.01 203: 32.88 204: 18.29 205: 12.05 206: 13.69 207: 60.35 208:163.22 209: 2.48 210: 21.79 211: 9.01 212: 17.99 213: 45.17 214: 29.73 215: 95.02 216: 49.39 217: 16.52 218: 16.74 219: 9.29 220: 34.72 221: 8.65 222: 14.42 223:516.75 224: 98.76 225: 49.45 226: 7.98 227: 17.69 228: 50.20 229: 19.30 230: 82.93 231: 1.01 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo ................................................... : SETUP : :.................................................: : # frequencies 225 : : # imaginary freq. 0 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 3.52 -3.00680 ( 0.00%) -1.84232 (100.00%) -1.84235 2 13.01 -2.23277 ( 0.46%) -1.45540 ( 99.54%) -1.45894 3 25.68 -1.82994 ( 6.51%) -1.25387 ( 93.49%) -1.29137 4 29.18 -1.75444 ( 10.39%) -1.21607 ( 89.61%) -1.27203 5 32.86 -1.68421 ( 15.72%) -1.18089 ( 84.28%) -1.26001 6 40.68 -1.55810 ( 30.46%) -1.11768 ( 69.54%) -1.25182 7 42.39 -1.53370 ( 34.07%) -1.10543 ( 65.93%) -1.25133 8 47.68 -1.46426 ( 45.27%) -1.07058 ( 54.73%) -1.24881 9 51.17 -1.42265 ( 52.31%) -1.04968 ( 47.69%) -1.24479 10 52.99 -1.40208 ( 55.78%) -1.03934 ( 44.22%) -1.24167 11 56.26 -1.36674 ( 61.59%) -1.02157 ( 38.41%) -1.23416 12 60.06 -1.32828 ( 67.56%) -1.00221 ( 32.44%) -1.22250 13 64.68 -1.28475 ( 73.69%) -0.98028 ( 26.31%) -1.20463 14 68.18 -1.25380 ( 77.56%) -0.96467 ( 22.44%) -1.18893 15 75.34 -1.19518 ( 83.75%) -0.93507 ( 16.25%) -1.15293 16 81.42 -1.14975 ( 87.55%) -0.91208 ( 12.45%) -1.12016 17 84.89 -1.12536 ( 89.26%) -0.89973 ( 10.74%) -1.10113 18 85.99 -1.11785 ( 89.74%) -0.89592 ( 10.26%) -1.09508 19 89.38 -1.09527 ( 91.08%) -0.88446 ( 8.92%) -1.07647 20 94.66 -1.06182 ( 92.78%) -0.86746 ( 7.22%) -1.04778 21 107.08 -0.99022 ( 95.46%) -0.83095 ( 4.54%) -0.98299 22 108.21 -0.98410 ( 95.64%) -0.82782 ( 4.36%) -0.97729 23 113.27 -0.95767 ( 96.34%) -0.81429 ( 3.66%) -0.95243 24 120.01 -0.92434 ( 97.07%) -0.79718 ( 2.93%) -0.92062 25 141.22 -0.83103 ( 98.45%) -0.74896 ( 1.55%) -0.82976 26 145.74 -0.81307 ( 98.63%) -0.73962 ( 1.37%) -0.81207 27 153.35 -0.78422 ( 98.88%) -0.72455 ( 1.12%) -0.78355 28 154.90 -0.77850 ( 98.93%) -0.72156 ( 1.07%) -0.77789 29 158.63 -0.76507 ( 99.02%) -0.71452 ( 0.98%) -0.76458 30 161.63 -0.75450 ( 99.09%) -0.70896 ( 0.91%) -0.75408 31 179.57 -0.69554 ( 99.40%) -0.67778 ( 0.60%) -0.69543 32 181.06 -0.69094 ( 99.42%) -0.67534 ( 0.58%) -0.69085 33 184.10 -0.68169 ( 99.46%) -0.67041 ( 0.54%) -0.68163 34 197.81 -0.64204 ( 99.59%) -0.64914 ( 0.41%) -0.64207 35 202.82 -0.62831 ( 99.63%) -0.64172 ( 0.37%) -0.62836 36 213.58 -0.60014 ( 99.70%) -0.62641 ( 0.30%) -0.60022 37 216.44 -0.59291 ( 99.72%) -0.62246 ( 0.28%) -0.59300 38 221.33 -0.58084 ( 99.74%) -0.61584 ( 0.26%) -0.58093 39 226.79 -0.56773 ( 99.76%) -0.60862 ( 0.24%) -0.56783 40 242.16 -0.53277 ( 99.82%) -0.58920 ( 0.18%) -0.53287 41 256.82 -0.50187 ( 99.86%) -0.57179 ( 0.14%) -0.50197 42 260.01 -0.49543 ( 99.86%) -0.56813 ( 0.14%) -0.49553 43 270.70 -0.47457 ( 99.88%) -0.55620 ( 0.12%) -0.47466 44 281.89 -0.45383 ( 99.90%) -0.54419 ( 0.10%) -0.45392 45 295.52 -0.42997 ( 99.92%) -0.53021 ( 0.08%) -0.43005 46 298.60 -0.42478 ( 99.92%) -0.52714 ( 0.08%) -0.42486 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.672E+23 28297.373 162.981 182.303 ROT 0.468E+08 888.752 2.981 38.080 INT 0.315E+31 29186.126 165.962 220.384 TR 0.211E+29 1481.254 4.968 45.824 TOT 30667.3795 170.9298 266.2072 1113.8110 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.488716E-01 0.606026E+00 0.126484E+00 0.479543E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -136.409038616949 Eh :: ::.................................................:: :: total energy -136.888581258154 Eh :: :: zero point energy 0.557154705132 Eh :: :: G(RRHO) w/o ZPVE -0.077612063927 Eh :: :: G(RRHO) contrib. 0.479542641205 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -136.888581258154 Eh | | TOTAL ENTHALPY -136.282554972978 Eh | | TOTAL FREE ENERGY -136.409038616949 Eh | | GRADIENT NORM 0.000474793239 Eh/α | | HOMO-LUMO GAP 0.280156376724 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:36:27.839 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 22.954 sec * cpu-time: 0 d, 0 h, 4 min, 14.195 sec * ratio c/w: 11.074 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.424 sec * cpu-time: 0 d, 0 h, 0 min, 4.059 sec * ratio c/w: 9.568 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 6.453 sec * cpu-time: 0 d, 0 h, 1 min, 4.498 sec * ratio c/w: 9.995 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 15.833 sec * cpu-time: 0 d, 0 h, 3 min, 3.393 sec * ratio c/w: 11.583 speedup