----------------------------------------------------------- | ===================== | | 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 09:49:39.913 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node070 coordinate file : orca.xyz omp threads : 8 molecular fragmentation (1/2 indicates fragments): 111111111111211121111111111111111111111111111111111111111111111111111111 1111111111111111111111111111111111111111111111122 # atoms in fragment 1/2: 117 4 fragment masses (1/2) : 693.98 30.03 CMA distance (Bohr) : 4.955 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 q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 265 : : # atomic orbitals 264 : : # shells 168 : : # electrons 267 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? true : : 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 -143.4063460 -0.143406E+03 0.175E-05 2.11 0.0 T 2 -143.4063460 0.713385E-11 0.375E-05 2.11 242.5 T 3 -143.4063460 -0.892442E-11 0.120E-05 2.11 755.6 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6685353 -18.1918 ... ... ... ... 128 2.0000 -0.3840931 -10.4517 129 2.0000 -0.3818744 -10.3913 130 2.0000 -0.3397133 -9.2441 131 2.0000 -0.3341291 -9.0921 132 2.0000 -0.3209743 -8.7342 133 1.8701 -0.2814243 -7.6579 134 1.1299 -0.2778100 -7.5596 (HOMO) 135 -0.2003476 -5.4517 (LUMO) 136 -0.1914362 -5.2092 137 -0.1683668 -4.5815 138 -0.1524383 -4.1481 139 -0.0638758 -1.7381 ... ... ... 264 1.6355761 44.5063 ------------------------------------------------------------- HL-Gap 0.0774624 Eh 2.1079 eV Fermi-level -0.2593480 Eh -7.0572 eV SCC (total) 0 d, 0 h, 0 min, 0.110 sec SCC setup ... 0 min, 0.003 sec ( 2.606%) Dispersion ... 0 min, 0.002 sec ( 1.950%) classical contributions ... 0 min, 0.000 sec ( 0.248%) integral evaluation ... 0 min, 0.011 sec ( 9.885%) iterations ... 0 min, 0.031 sec ( 28.267%) molecular gradient ... 0 min, 0.062 sec ( 56.084%) printout ... 0 min, 0.001 sec ( 0.939%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -141.617754152123 Eh :: :: total w/o Gsasa/hb -141.579169349320 Eh :: :: gradient norm 0.097940734944 Eh/a0 :: :: HOMO-LUMO gap 2.107858404128 eV :: ::.................................................:: :: SCC energy -143.406346005949 Eh :: :: -> isotropic ES 0.077091959465 Eh :: :: -> anisotropic ES 0.046835955202 Eh :: :: -> anisotropic XC 0.093265982931 Eh :: :: -> dispersion -0.151379875131 Eh :: :: -> Gsolv -0.042477928544 Eh :: :: -> Gelec -0.003893125741 Eh :: :: -> Gsasa -0.043108682674 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.779792789171 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 363 : : ANC micro-cycles 20 : : degrees of freedom 357 : :.................................................: : 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 9.9884615261618213E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010007 0.010029 0.010119 0.010223 0.010294 0.010378 0.010467 0.010578 0.010594 0.010733 0.010892 Highest eigenvalues 1.347552 1.351508 1.365415 1.375820 1.387134 2.294572 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -143.4063460 -0.143406E+03 0.125E-05 2.11 0.0 T 2 -143.4063460 0.878231E-11 0.354E-05 2.11 256.9 T 3 -143.4063460 -0.792966E-11 0.838E-06 2.11 1084.9 T SCC iter. ... 0 min, 0.029 sec gradient ... 0 min, 0.062 sec * total energy : -141.6177542 Eh change 0.1534772E-11 Eh gradient norm : 0.0979407 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3636290 α lambda -0.2079153E-01 maximum displ.: 0.1703592 α in ANC's #85, #148, #227, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -143.4948723 -0.143495E+03 0.262E-01 2.24 0.0 T 2 -143.4908981 0.397425E-02 0.463E-01 2.25 1.0 T 3 -143.4966596 -0.576153E-02 0.209E-01 2.25 1.0 T 4 -143.4968538 -0.194229E-03 0.699E-02 2.24 1.0 T 5 -143.4968221 0.317631E-04 0.775E-02 2.25 1.0 T 6 -143.4968596 -0.375639E-04 0.427E-02 2.25 1.0 T 7 -143.4968729 -0.133092E-04 0.186E-02 2.25 1.0 T 8 -143.4968755 -0.251044E-05 0.346E-03 2.25 2.6 T 9 -143.4968756 -0.132103E-06 0.189E-03 2.25 4.8 T 10 -143.4968756 -0.208616E-07 0.148E-03 2.25 6.1 T 11 -143.4968756 -0.133324E-07 0.838E-04 2.25 10.9 T 12 -143.4968756 -0.714707E-08 0.261E-04 2.25 34.9 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.062 sec * total energy : -141.6324380 Eh change -0.1468380E-01 Eh gradient norm : 0.0423967 Eh/α predicted -0.1177238E-01 ( -19.83%) displ. norm : 0.3431157 α lambda -0.6869195E-02 maximum displ.: 0.1788104 α in ANC's #85, #69, #16, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -143.5464210 -0.143546E+03 0.249E-01 2.36 0.0 T 2 -143.5419830 0.443805E-02 0.625E-01 2.33 1.0 T 3 -143.5477493 -0.576630E-02 0.210E-01 2.34 1.0 T 4 -143.5481476 -0.398300E-03 0.621E-02 2.34 1.0 T 5 -143.5481241 0.235119E-04 0.807E-02 2.34 1.0 T 6 -143.5481636 -0.394860E-04 0.219E-02 2.35 1.0 T 7 -143.5481693 -0.572089E-05 0.132E-02 2.35 1.0 T 8 -143.5481710 -0.171566E-05 0.320E-03 2.35 2.8 T 9 -143.5481711 -0.781862E-07 0.154E-03 2.35 5.9 T 10 -143.5481711 -0.187296E-07 0.106E-03 2.35 8.6 T 11 -143.5481711 -0.709201E-08 0.634E-04 2.35 14.3 T 12 -143.5481711 -0.384009E-08 0.275E-04 2.35 33.0 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.062 sec * total energy : -141.6355290 Eh change -0.3091065E-02 Eh gradient norm : 0.0188687 Eh/α predicted -0.3838947E-02 ( 24.19%) displ. norm : 0.2252757 α lambda -0.1307285E-02 maximum displ.: 0.0911329 α in ANC's #16, #41, #38, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -143.5452271 -0.143545E+03 0.163E-01 2.30 0.0 T 2 -143.5438612 0.136587E-02 0.513E-01 2.30 1.0 T 3 -143.5454029 -0.154165E-02 0.635E-02 2.30 1.0 T 4 -143.5453822 0.207055E-04 0.651E-02 2.30 1.0 T 5 -143.5454372 -0.550060E-04 0.571E-02 2.30 1.0 T 6 -143.5454579 -0.207606E-04 0.513E-03 2.30 1.8 T 7 -143.5454583 -0.389082E-06 0.480E-03 2.30 1.9 T 8 -143.5454585 -0.146372E-06 0.176E-03 2.30 5.2 T 9 -143.5454585 -0.133128E-07 0.823E-04 2.30 11.0 T 10 -143.5454585 -0.161415E-07 0.360E-04 2.30 25.3 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.062 sec * total energy : -141.6354264 Eh change 0.1025743E-03 Eh gradient norm : 0.0174198 Eh/α predicted -0.6868250E-03 (-769.59%) displ. norm : 0.2684884 α lambda -0.2394044E-02 maximum displ.: 0.1242570 α in ANC's #16, #41, #18, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -143.5373888 -0.143537E+03 0.164E-01 2.30 0.0 T 2 -143.5362698 0.111905E-02 0.344E-01 2.31 1.0 T 3 -143.5377050 -0.143524E-02 0.104E-01 2.30 1.0 T 4 -143.5377194 -0.143613E-04 0.685E-02 2.31 1.0 T 5 -143.5377485 -0.291227E-04 0.932E-02 2.31 1.0 T 6 -143.5377888 -0.402877E-04 0.104E-02 2.31 1.0 T 7 -143.5377913 -0.250155E-05 0.589E-03 2.31 1.5 T 8 -143.5377916 -0.317840E-06 0.185E-03 2.31 4.9 T 9 -143.5377916 -0.170930E-07 0.106E-03 2.31 8.6 T 10 -143.5377916 -0.112974E-07 0.663E-04 2.31 13.7 T 11 -143.5377916 -0.428153E-08 0.313E-04 2.31 29.1 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.062 sec * total energy : -141.6361455 Eh change -0.7190175E-03 Eh gradient norm : 0.0188332 Eh/α predicted -0.1283312E-02 ( 78.48%) displ. norm : 0.0904035 α lambda -0.7402202E-03 maximum displ.: 0.0415547 α in ANC's #18, #6, #240, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -143.5450495 -0.143545E+03 0.728E-02 2.32 0.0 T 2 -143.5447903 0.259155E-03 0.123E-01 2.31 1.0 T 3 -143.5451874 -0.397066E-03 0.423E-02 2.31 1.0 T 4 -143.5451959 -0.847110E-05 0.189E-02 2.31 1.0 T 5 -143.5451953 0.587645E-06 0.136E-02 2.32 1.0 T 6 -143.5451966 -0.130909E-05 0.110E-02 2.32 1.0 T 7 -143.5451977 -0.112267E-05 0.417E-03 2.32 2.2 T 8 -143.5451978 -0.874845E-07 0.121E-03 2.31 7.5 T 9 -143.5451978 -0.413721E-08 0.647E-04 2.31 14.1 T 10 -143.5451978 -0.446460E-08 0.398E-04 2.32 22.9 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.063 sec * total energy : -141.6365841 Eh change -0.4386627E-03 Eh gradient norm : 0.0050202 Eh/α predicted -0.3731384E-03 ( -14.94%) displ. norm : 0.1750586 α lambda -0.2504307E-03 maximum displ.: 0.0843122 α in ANC's #18, #16, #6, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -143.5460692 -0.143546E+03 0.254E-02 2.32 0.0 T 2 -143.5460311 0.380118E-04 0.444E-02 2.32 1.0 T 3 -143.5460846 -0.534568E-04 0.277E-02 2.32 1.0 T 4 -143.5460875 -0.289571E-05 0.936E-03 2.32 1.0 T 5 -143.5460882 -0.668436E-06 0.765E-03 2.32 1.2 T 6 -143.5460884 -0.232339E-06 0.347E-03 2.32 2.6 T 7 -143.5460886 -0.150314E-06 0.188E-03 2.32 4.8 T 8 -143.5460886 -0.382459E-07 0.491E-04 2.32 18.5 T 9 -143.5460886 -0.184096E-08 0.228E-04 2.32 39.9 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.062 sec * total energy : -141.6367799 Eh change -0.1957997E-03 Eh gradient norm : 0.0031541 Eh/α predicted -0.1290569E-03 ( -34.09%) displ. norm : 0.3540914 α lambda -0.3425127E-03 maximum displ.: 0.1716619 α in ANC's #18, #16, #6, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -143.5451406 -0.143545E+03 0.412E-02 2.32 0.0 T 2 -143.5451008 0.397425E-04 0.922E-02 2.31 1.0 T 3 -143.5451535 -0.527073E-04 0.199E-02 2.31 1.0 T 4 -143.5451461 0.742570E-05 0.280E-02 2.31 1.0 T 5 -143.5451539 -0.777379E-05 0.116E-02 2.31 1.0 T 6 -143.5451563 -0.236172E-05 0.514E-03 2.31 1.8 T 7 -143.5451569 -0.634725E-06 0.255E-03 2.31 3.6 T 8 -143.5451569 -0.321577E-07 0.685E-04 2.31 13.3 T 9 -143.5451569 -0.259348E-08 0.267E-04 2.31 34.0 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.062 sec * total energy : -141.6370308 Eh change -0.2508456E-03 Eh gradient norm : 0.0048799 Eh/α predicted -0.1927343E-03 ( -23.17%) displ. norm : 0.3257978 α lambda -0.2171979E-03 maximum displ.: 0.1531879 α in ANC's #18, #6, #16, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -143.5449731 -0.143545E+03 0.362E-02 2.31 0.0 T 2 -143.5449365 0.365824E-04 0.889E-02 2.31 1.0 T 3 -143.5449790 -0.425596E-04 0.162E-02 2.31 1.0 T 4 -143.5449776 0.142601E-05 0.209E-02 2.31 1.0 T 5 -143.5449787 -0.105562E-05 0.128E-02 2.31 1.0 T 6 -143.5449798 -0.112514E-05 0.308E-03 2.31 3.0 T 7 -143.5449799 -0.791419E-07 0.807E-04 2.31 11.3 T 8 -143.5449799 0.104563E-09 0.664E-04 2.31 13.7 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.064 sec * total energy : -141.6371880 Eh change -0.1572609E-03 Eh gradient norm : 0.0040496 Eh/α predicted -0.1201314E-03 ( -23.61%) displ. norm : 0.2670198 α lambda -0.1367083E-03 maximum displ.: 0.1293538 α in ANC's #6, #18, #7, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -143.5459712 -0.143546E+03 0.379E-02 2.30 0.0 T 2 -143.5459041 0.671387E-04 0.115E-01 2.30 1.0 T 3 -143.5459788 -0.747190E-04 0.154E-02 2.30 1.0 T 4 -143.5459784 0.326715E-06 0.158E-02 2.30 1.0 T 5 -143.5459789 -0.494001E-06 0.116E-02 2.30 1.0 T 6 -143.5459799 -0.910619E-06 0.223E-03 2.30 4.1 T 7 -143.5459799 -0.377943E-07 0.776E-04 2.30 11.7 T 8 -143.5459799 0.195641E-08 0.598E-04 2.30 15.2 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.063 sec * total energy : -141.6372893 Eh change -0.1012932E-03 Eh gradient norm : 0.0019657 Eh/α predicted -0.7323496E-04 ( -27.70%) displ. norm : 0.3340614 α lambda -0.1004470E-03 maximum displ.: 0.1737171 α in ANC's #6, #18, #3, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -143.5476717 -0.143548E+03 0.427E-02 2.28 0.0 T 2 -143.5475848 0.869095E-04 0.128E-01 2.29 1.0 T 3 -143.5476825 -0.976416E-04 0.172E-02 2.28 1.0 T 4 -143.5476813 0.119198E-05 0.207E-02 2.28 1.0 T 5 -143.5476825 -0.124542E-05 0.133E-02 2.28 1.0 T 6 -143.5476842 -0.168895E-05 0.271E-03 2.28 3.4 T 7 -143.5476843 -0.727399E-07 0.984E-04 2.28 9.2 T 8 -143.5476843 0.191486E-08 0.803E-04 2.28 11.3 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.062 sec * total energy : -141.6373835 Eh change -0.9414986E-04 Eh gradient norm : 0.0026550 Eh/α predicted -0.5271485E-04 ( -44.01%) displ. norm : 0.1131500 α lambda -0.5104724E-04 maximum displ.: 0.0599216 α in ANC's #6, #3, #7, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -143.5476767 -0.143548E+03 0.145E-02 2.27 0.0 T 2 -143.5476688 0.791534E-05 0.434E-02 2.27 1.0 T 3 -143.5476778 -0.899165E-05 0.513E-03 2.27 1.8 T 4 -143.5476776 0.140454E-06 0.710E-03 2.27 1.3 T 5 -143.5476778 -0.176745E-06 0.269E-03 2.27 3.4 T 6 -143.5476779 -0.818581E-07 0.165E-03 2.27 5.5 T 7 -143.5476779 -0.214092E-07 0.283E-04 2.27 32.1 T 8 -143.5476779 0.192071E-08 0.254E-04 2.27 35.8 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.063 sec * total energy : -141.6374278 Eh change -0.4430219E-04 Eh gradient norm : 0.0022557 Eh/α predicted -0.2585196E-04 ( -41.65%) displ. norm : 0.2533718 α lambda -0.1116436E-03 maximum displ.: 0.1271538 α in ANC's #6, #3, #7, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -143.5471250 -0.143547E+03 0.199E-02 2.25 0.0 T 2 -143.5471204 0.465966E-05 0.395E-02 2.25 1.0 T 3 -143.5471269 -0.651945E-05 0.109E-02 2.25 1.0 T 4 -143.5471258 0.111866E-05 0.160E-02 2.25 1.0 T 5 -143.5471270 -0.126145E-05 0.506E-03 2.25 1.8 T 6 -143.5471273 -0.276212E-06 0.317E-03 2.25 2.9 T 7 -143.5471274 -0.765827E-07 0.559E-04 2.25 16.3 T 8 -143.5471274 0.949538E-08 0.522E-04 2.25 17.4 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.063 sec * total energy : -141.6375061 Eh change -0.7827370E-04 Eh gradient norm : 0.0013541 Eh/α predicted -0.5941176E-04 ( -24.10%) displ. norm : 0.3015408 α lambda -0.5393117E-04 maximum displ.: 0.1613414 α in ANC's #6, #3, #7, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -143.5458992 -0.143546E+03 0.218E-02 2.23 0.0 T 2 -143.5458923 0.686257E-05 0.444E-02 2.23 1.0 T 3 -143.5459017 -0.941861E-05 0.117E-02 2.23 1.0 T 4 -143.5459008 0.992484E-06 0.165E-02 2.23 1.0 T 5 -143.5459018 -0.103742E-05 0.665E-03 2.23 1.4 T 6 -143.5459022 -0.411243E-06 0.325E-03 2.23 2.8 T 7 -143.5459023 -0.756982E-07 0.544E-04 2.23 16.7 T 8 -143.5459023 0.219532E-08 0.392E-04 2.23 23.2 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.063 sec * total energy : -141.6375562 Eh change -0.5017624E-04 Eh gradient norm : 0.0017835 Eh/α predicted -0.2805628E-04 ( -44.08%) displ. norm : 0.1534273 α lambda -0.3216363E-04 maximum displ.: 0.0851062 α in ANC's #6, #3, #7, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -143.5465365 -0.143547E+03 0.132E-02 2.22 0.0 T 2 -143.5465305 0.595288E-05 0.333E-02 2.22 1.0 T 3 -143.5465372 -0.668807E-05 0.623E-03 2.22 1.5 T 4 -143.5465369 0.296625E-06 0.901E-03 2.22 1.0 T 5 -143.5465373 -0.409891E-06 0.222E-03 2.22 4.1 T 6 -143.5465374 -0.359810E-07 0.797E-04 2.22 11.4 T 7 -143.5465374 -0.384270E-08 0.282E-04 2.22 32.3 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.062 sec * total energy : -141.6375959 Eh change -0.3968625E-04 Eh gradient norm : 0.0013170 Eh/α predicted -0.1625027E-04 ( -59.05%) displ. norm : 0.2591736 α lambda -0.5294039E-04 maximum displ.: 0.1377861 α in ANC's #6, #3, #7, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -143.5472018 -0.143547E+03 0.227E-02 2.22 0.0 T 2 -143.5471877 0.141380E-04 0.548E-02 2.22 1.0 T 3 -143.5472036 -0.159563E-04 0.113E-02 2.22 1.0 T 4 -143.5472033 0.338598E-06 0.132E-02 2.22 1.0 T 5 -143.5472040 -0.707390E-06 0.429E-03 2.22 2.1 T 6 -143.5472042 -0.196755E-06 0.159E-03 2.22 5.7 T 7 -143.5472042 -0.197576E-07 0.418E-04 2.22 21.7 T 8 -143.5472042 -0.488285E-10 0.370E-04 2.22 24.6 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.062 sec * total energy : -141.6376483 Eh change -0.5234758E-04 Eh gradient norm : 0.0011642 Eh/α predicted -0.2726237E-04 ( -47.92%) displ. norm : 0.2177911 α lambda -0.2882774E-04 maximum displ.: 0.1182324 α in ANC's #6, #3, #7, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -143.5472473 -0.143547E+03 0.191E-02 2.22 0.0 T 2 -143.5472344 0.128925E-04 0.488E-02 2.22 1.0 T 3 -143.5472489 -0.144386E-04 0.904E-03 2.22 1.0 T 4 -143.5472485 0.367094E-06 0.111E-02 2.22 1.0 T 5 -143.5472491 -0.540861E-06 0.257E-03 2.22 3.5 T 6 -143.5472491 -0.864187E-07 0.123E-03 2.22 7.4 T 7 -143.5472492 -0.233548E-07 0.377E-04 2.22 24.1 T 8 -143.5472492 0.157468E-08 0.301E-04 2.22 30.2 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.063 sec * total energy : -141.6376770 Eh change -0.2876447E-04 Eh gradient norm : 0.0012046 Eh/α predicted -0.1471930E-04 ( -48.83%) displ. norm : 0.1990970 α lambda -0.2369488E-04 maximum displ.: 0.1056729 α in ANC's #6, #3, #7, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -143.5476665 -0.143548E+03 0.148E-02 2.22 0.0 T 2 -143.5476618 0.470831E-05 0.325E-02 2.22 1.0 T 3 -143.5476672 -0.543108E-05 0.789E-03 2.22 1.2 T 4 -143.5476668 0.385002E-06 0.949E-03 2.22 1.0 T 5 -143.5476674 -0.577231E-06 0.151E-03 2.22 6.0 T 6 -143.5476674 -0.455955E-07 0.123E-03 2.22 7.4 T 7 -143.5476675 -0.234339E-07 0.327E-04 2.22 27.8 T 8 -143.5476675 -0.310195E-09 0.270E-04 2.22 33.6 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.063 sec * total energy : -141.6377051 Eh change -0.2812141E-04 Eh gradient norm : 0.0010752 Eh/α predicted -0.1205957E-04 ( -57.12%) displ. norm : 0.2776491 α lambda -0.3319280E-04 maximum displ.: 0.1428113 α in ANC's #6, #3, #7, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -143.5472853 -0.143547E+03 0.174E-02 2.21 0.0 T 2 -143.5472838 0.147210E-05 0.221E-02 2.21 1.0 T 3 -143.5472857 -0.185665E-05 0.125E-02 2.21 1.0 T 4 -143.5472854 0.312204E-06 0.125E-02 2.21 1.0 T 5 -143.5472861 -0.762663E-06 0.325E-03 2.21 2.8 T 6 -143.5472862 -0.120013E-06 0.109E-03 2.21 8.3 T 7 -143.5472863 -0.469555E-08 0.491E-04 2.21 18.5 T 8 -143.5472863 -0.315384E-08 0.142E-04 2.21 64.1 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.061 sec * total energy : -141.6377414 Eh change -0.3620282E-04 Eh gradient norm : 0.0008557 Eh/α predicted -0.1716752E-04 ( -52.58%) displ. norm : 0.2734329 α lambda -0.2669303E-04 maximum displ.: 0.1328332 α in ANC's #3, #6, #7, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -143.5470415 -0.143547E+03 0.172E-02 2.21 0.0 T 2 -143.5470402 0.130307E-05 0.211E-02 2.21 1.0 T 3 -143.5470412 -0.982580E-06 0.151E-02 2.21 1.0 T 4 -143.5470415 -0.276456E-06 0.105E-02 2.21 1.0 T 5 -143.5470422 -0.670710E-06 0.153E-03 2.21 5.9 T 6 -143.5470422 -0.241435E-07 0.726E-04 2.21 12.5 T 7 -143.5470422 -0.301077E-08 0.444E-04 2.21 20.5 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.063 sec * total energy : -141.6377688 Eh change -0.2749678E-04 Eh gradient norm : 0.0010541 Eh/α predicted -0.1379459E-04 ( -49.83%) displ. norm : 0.2272651 α lambda -0.1975976E-04 maximum displ.: 0.1076011 α in ANC's #3, #6, #7, ... * RMSD in coord.: 0.3144593 α energy gain -0.2001470E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9707233543006174E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010002 0.010053 0.010154 0.010227 0.010249 0.010376 0.010506 0.010588 0.010605 0.010651 0.010883 Highest eigenvalues 1.424133 1.444343 1.458728 1.464651 1.474681 2.422290 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -143.5471654 -0.143547E+03 0.177E-02 2.20 0.0 T 2 -143.5471587 0.664574E-05 0.396E-02 2.20 1.0 T 3 -143.5471662 -0.749845E-05 0.846E-03 2.20 1.1 T 4 -143.5471656 0.642771E-06 0.111E-02 2.20 1.0 T 5 -143.5471664 -0.779011E-06 0.240E-03 2.20 3.8 T 6 -143.5471664 -0.417960E-07 0.126E-03 2.20 7.2 T 7 -143.5471664 -0.766582E-08 0.331E-04 2.20 27.5 T 8 -143.5471664 0.365702E-09 0.239E-04 2.20 38.0 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.062 sec * total energy : -141.6377908 Eh change -0.2199374E-04 Eh gradient norm : 0.0009014 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0355008 α lambda -0.9475196E-05 maximum displ.: 0.0108455 α in ANC's #27, #26, #8, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -143.5474650 -0.143547E+03 0.824E-03 2.20 0.0 T 2 -143.5474636 0.146858E-05 0.199E-02 2.20 1.0 T 3 -143.5474653 -0.170850E-05 0.391E-03 2.20 2.3 T 4 -143.5474653 -0.109326E-07 0.374E-03 2.20 2.4 T 5 -143.5474653 -0.462256E-07 0.963E-04 2.20 9.4 T 6 -143.5474653 -0.140921E-07 0.660E-04 2.20 13.8 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.063 sec * total energy : -141.6378002 Eh change -0.9400424E-05 Eh gradient norm : 0.0008306 Eh/α predicted -0.4751107E-05 ( -49.46%) displ. norm : 0.1924628 α lambda -0.4281978E-04 maximum displ.: 0.0554607 α in ANC's #27, #8, #9, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -143.5481523 -0.143548E+03 0.387E-02 2.20 0.0 T 2 -143.5481433 0.905028E-05 0.618E-02 2.20 1.0 T 3 -143.5481580 -0.147470E-04 0.241E-02 2.20 1.0 T 4 -143.5481547 0.328140E-05 0.324E-02 2.20 1.0 T 5 -143.5481609 -0.614218E-05 0.351E-03 2.20 2.6 T 6 -143.5481611 -0.233847E-06 0.345E-03 2.20 2.6 T 7 -143.5481612 -0.700519E-07 0.915E-04 2.20 9.9 T 8 -143.5481612 0.356729E-08 0.695E-04 2.20 13.1 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.062 sec * total energy : -141.6377248 Eh change 0.7547468E-04 Eh gradient norm : 0.0059084 Eh/α predicted -0.2176250E-04 (-128.83%) displ. norm : 0.0465214 α lambda -0.1265967E-03 maximum displ.: 0.0213762 α in ANC's #18, #27, #44, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -143.5479823 -0.143548E+03 0.213E-02 2.20 0.0 T 2 -143.5479803 0.205649E-05 0.263E-02 2.20 1.0 T 3 -143.5479839 -0.359191E-05 0.162E-02 2.20 1.0 T 4 -143.5479836 0.271909E-06 0.185E-02 2.20 1.0 T 5 -143.5479852 -0.164338E-05 0.275E-03 2.20 3.3 T 6 -143.5479853 -0.888662E-07 0.841E-04 2.20 10.8 T 7 -143.5479853 -0.785687E-08 0.374E-04 2.20 24.3 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.063 sec * total energy : -141.6378086 Eh change -0.8387104E-04 Eh gradient norm : 0.0022477 Eh/α predicted -0.6343983E-04 ( -24.36%) displ. norm : 0.0337484 α lambda -0.2885991E-04 maximum displ.: 0.0144476 α in ANC's #27, #47, #26, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -143.5473888 -0.143547E+03 0.905E-03 2.20 0.0 T 2 -143.5473881 0.726695E-06 0.125E-02 2.20 1.0 T 3 -143.5473894 -0.132297E-05 0.729E-03 2.20 1.2 T 4 -143.5473888 0.551569E-06 0.594E-03 2.20 1.5 T 5 -143.5473896 -0.753719E-06 0.230E-03 2.20 3.9 T 6 -143.5473897 -0.490547E-07 0.869E-04 2.20 10.5 T 7 -143.5473897 -0.993143E-08 0.261E-04 2.20 34.8 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.062 sec * total energy : -141.6378245 Eh change -0.1583810E-04 Eh gradient norm : 0.0006931 Eh/α predicted -0.1444810E-04 ( -8.78%) displ. norm : 0.0389264 α lambda -0.4348871E-05 maximum displ.: 0.0146987 α in ANC's #8, #7, #17, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -143.5474117 -0.143547E+03 0.539E-03 2.20 0.0 T 2 -143.5474104 0.124595E-05 0.148E-02 2.20 1.0 T 3 -143.5474118 -0.143419E-05 0.197E-03 2.20 4.6 T 4 -143.5474115 0.360440E-06 0.249E-03 2.20 3.6 T 5 -143.5474119 -0.384063E-06 0.122E-03 2.20 7.4 T 6 -143.5474119 -0.138274E-08 0.450E-04 2.20 20.2 T 7 -143.5474119 -0.888451E-08 0.185E-04 2.20 49.1 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.062 sec * total energy : -141.6378299 Eh change -0.5387559E-05 Eh gradient norm : 0.0005772 Eh/α predicted -0.2176658E-05 ( -59.60%) displ. norm : 0.1450528 α lambda -0.1307288E-04 maximum displ.: 0.0539148 α in ANC's #8, #7, #3, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -143.5472428 -0.143547E+03 0.147E-02 2.20 0.0 T 2 -143.5472371 0.571257E-05 0.354E-02 2.20 1.0 T 3 -143.5472435 -0.639104E-05 0.696E-03 2.20 1.3 T 4 -143.5472432 0.306706E-06 0.744E-03 2.20 1.2 T 5 -143.5472437 -0.458023E-06 0.139E-03 2.20 6.5 T 6 -143.5472437 -0.949660E-08 0.727E-04 2.20 12.5 T 7 -143.5472437 -0.123416E-07 0.211E-04 2.20 43.1 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.062 sec * total energy : -141.6378441 Eh change -0.1422309E-04 Eh gradient norm : 0.0010428 Eh/α predicted -0.6598043E-05 ( -53.61%) displ. norm : 0.1598067 α lambda -0.9299134E-05 maximum displ.: 0.0603918 α in ANC's #8, #7, #3, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -143.5471050 -0.143547E+03 0.148E-02 2.20 0.0 T 2 -143.5471005 0.453078E-05 0.320E-02 2.20 1.0 T 3 -143.5471055 -0.500428E-05 0.775E-03 2.20 1.2 T 4 -143.5471049 0.621385E-06 0.110E-02 2.20 1.0 T 5 -143.5471057 -0.801053E-06 0.285E-03 2.20 3.2 T 6 -143.5471057 -0.439123E-07 0.455E-04 2.20 20.0 T 7 -143.5471057 0.356579E-09 0.335E-04 2.20 27.2 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.064 sec * total energy : -141.6378535 Eh change -0.9424601E-05 Eh gradient norm : 0.0008579 Eh/α predicted -0.4703205E-05 ( -50.10%) displ. norm : 0.1141420 α lambda -0.5767184E-05 maximum displ.: 0.0427901 α in ANC's #3, #2, #8, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -143.5471919 -0.143547E+03 0.859E-03 2.21 0.0 T 2 -143.5471911 0.753094E-06 0.114E-02 2.21 1.0 T 3 -143.5471920 -0.894194E-06 0.573E-03 2.21 1.6 T 4 -143.5471919 0.801643E-07 0.682E-03 2.21 1.3 T 5 -143.5471921 -0.155740E-06 0.236E-03 2.21 3.8 T 6 -143.5471921 -0.420214E-07 0.544E-04 2.21 16.7 T 7 -143.5471921 -0.206734E-08 0.204E-04 2.21 44.7 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.062 sec * total energy : -141.6378601 Eh change -0.6564590E-05 Eh gradient norm : 0.0005089 Eh/α predicted -0.2900596E-05 ( -55.81%) displ. norm : 0.1176420 α lambda -0.6698591E-05 maximum displ.: 0.0487522 α in ANC's #2, #3, #7, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -143.5474337 -0.143547E+03 0.862E-03 2.21 0.0 T 2 -143.5474318 0.191121E-05 0.174E-02 2.21 1.0 T 3 -143.5474340 -0.222287E-05 0.516E-03 2.21 1.8 T 4 -143.5474337 0.343240E-06 0.636E-03 2.21 1.4 T 5 -143.5474340 -0.355744E-06 0.244E-03 2.21 3.7 T 6 -143.5474341 -0.740757E-07 0.449E-04 2.21 20.3 T 7 -143.5474341 -0.675016E-10 0.243E-04 2.21 37.5 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.062 sec * total energy : -141.6378680 Eh change -0.7895837E-05 Eh gradient norm : 0.0003965 Eh/α predicted -0.3374080E-05 ( -57.27%) displ. norm : 0.1235674 α lambda -0.7066035E-05 maximum displ.: 0.0553132 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -143.5475124 -0.143548E+03 0.106E-02 2.22 0.0 T 2 -143.5475080 0.439174E-05 0.288E-02 2.22 1.0 T 3 -143.5475129 -0.486513E-05 0.425E-03 2.22 2.1 T 4 -143.5475126 0.320006E-06 0.589E-03 2.22 1.5 T 5 -143.5475129 -0.349356E-06 0.135E-03 2.22 6.7 T 6 -143.5475129 -0.149389E-07 0.545E-04 2.22 16.7 T 7 -143.5475129 -0.132766E-08 0.170E-04 2.22 53.5 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.064 sec * total energy : -141.6378760 Eh change -0.8022527E-05 Eh gradient norm : 0.0006259 Eh/α predicted -0.3558365E-05 ( -55.65%) displ. norm : 0.1203792 α lambda -0.6345967E-05 maximum displ.: 0.0572782 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -143.5475493 -0.143548E+03 0.101E-02 2.22 0.0 T 2 -143.5475457 0.365718E-05 0.274E-02 2.22 1.0 T 3 -143.5475497 -0.402943E-05 0.389E-03 2.22 2.3 T 4 -143.5475496 0.119619E-06 0.536E-03 2.22 1.7 T 5 -143.5475497 -0.139321E-06 0.710E-04 2.22 12.8 T 6 -143.5475497 -0.269776E-08 0.599E-04 2.22 15.2 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.063 sec * total energy : -141.6378834 Eh change -0.7369344E-05 Eh gradient norm : 0.0005447 Eh/α predicted -0.3194919E-05 ( -56.65%) displ. norm : 0.1321192 α lambda -0.6944877E-05 maximum displ.: 0.0646450 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -143.5475072 -0.143548E+03 0.111E-02 2.22 0.0 T 2 -143.5475027 0.442724E-05 0.300E-02 2.22 1.0 T 3 -143.5475076 -0.487145E-05 0.405E-03 2.22 2.2 T 4 -143.5475071 0.474361E-06 0.505E-03 2.22 1.8 T 5 -143.5475076 -0.488490E-06 0.107E-03 2.22 8.5 T 6 -143.5475076 -0.243905E-07 0.311E-04 2.22 29.2 T 7 -143.5475076 -0.244398E-09 0.170E-04 2.22 53.5 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.062 sec * total energy : -141.6378917 Eh change -0.8301703E-05 Eh gradient norm : 0.0005080 Eh/α predicted -0.3502573E-05 ( -57.81%) displ. norm : 0.1695861 α lambda -0.8739879E-05 maximum displ.: 0.0850987 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -143.5473101 -0.143547E+03 0.101E-02 2.22 0.0 T 2 -143.5473086 0.156017E-05 0.162E-02 2.22 1.0 T 3 -143.5473104 -0.176472E-05 0.660E-03 2.22 1.4 T 4 -143.5473094 0.944336E-06 0.864E-03 2.22 1.1 T 5 -143.5473105 -0.104301E-05 0.257E-03 2.22 3.5 T 6 -143.5473105 -0.608968E-07 0.354E-04 2.22 25.7 T 7 -143.5473105 -0.546549E-09 0.270E-04 2.22 33.7 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.064 sec * total energy : -141.6379018 Eh change -0.1015360E-04 Eh gradient norm : 0.0004456 Eh/α predicted -0.4426591E-05 ( -56.40%) displ. norm : 0.1775995 α lambda -0.8229449E-05 maximum displ.: 0.0903804 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -143.5471404 -0.143547E+03 0.107E-02 2.21 0.0 T 2 -143.5471385 0.183995E-05 0.192E-02 2.21 1.0 T 3 -143.5471405 -0.202665E-05 0.660E-03 2.21 1.4 T 4 -143.5471396 0.970604E-06 0.748E-03 2.21 1.2 T 5 -143.5471406 -0.106498E-05 0.148E-03 2.21 6.1 T 6 -143.5471407 -0.535857E-07 0.388E-04 2.21 23.4 T 7 -143.5471407 0.162004E-09 0.270E-04 2.21 33.7 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.062 sec * total energy : -141.6379112 Eh change -0.9403652E-05 Eh gradient norm : 0.0004438 Eh/α predicted -0.4174588E-05 ( -55.61%) displ. norm : 0.1840048 α lambda -0.7671838E-05 maximum displ.: 0.0947677 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -143.5470630 -0.143547E+03 0.105E-02 2.21 0.0 T 2 -143.5470616 0.135994E-05 0.163E-02 2.21 1.0 T 3 -143.5470631 -0.153144E-05 0.736E-03 2.21 1.2 T 4 -143.5470625 0.625105E-06 0.880E-03 2.21 1.0 T 5 -143.5470633 -0.748729E-06 0.213E-03 2.21 4.3 T 6 -143.5470633 -0.434271E-07 0.495E-04 2.21 18.4 T 7 -143.5470633 -0.124678E-08 0.225E-04 2.21 40.4 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.064 sec * total energy : -141.6379202 Eh change -0.8973385E-05 Eh gradient norm : 0.0005741 Eh/α predicted -0.3897267E-05 ( -56.57%) displ. norm : 0.2119889 α lambda -0.8343504E-05 maximum displ.: 0.1094989 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -143.5469170 -0.143547E+03 0.114E-02 2.20 0.0 T 2 -143.5469168 0.177183E-06 0.103E-02 2.20 1.0 T 3 -143.5469167 0.148538E-06 0.111E-02 2.20 1.0 T 4 -143.5469169 -0.179614E-06 0.710E-03 2.20 1.3 T 5 -143.5469172 -0.326039E-06 0.117E-03 2.20 7.8 T 6 -143.5469172 -0.104145E-07 0.690E-04 2.20 13.2 T 7 -143.5469172 -0.304345E-08 0.214E-04 2.20 42.4 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.063 sec * total energy : -141.6379303 Eh change -0.1011037E-04 Eh gradient norm : 0.0005103 Eh/α predicted -0.4257779E-05 ( -57.89%) displ. norm : 0.2868859 α lambda -0.1081632E-04 maximum displ.: 0.1489512 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -143.5468761 -0.143547E+03 0.155E-02 2.20 0.0 T 2 -143.5468754 0.749747E-06 0.173E-02 2.20 1.0 T 3 -143.5468759 -0.564328E-06 0.132E-02 2.20 1.0 T 4 -143.5468754 0.520179E-06 0.120E-02 2.20 1.0 T 5 -143.5468765 -0.111543E-05 0.148E-03 2.20 6.1 T 6 -143.5468766 -0.308505E-07 0.108E-03 2.20 8.4 T 7 -143.5468766 -0.107965E-07 0.349E-04 2.20 26.1 T 8 -143.5468766 -0.108855E-10 0.273E-04 2.20 33.3 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.063 sec * total energy : -141.6379432 Eh change -0.1293272E-04 Eh gradient norm : 0.0005370 Eh/α predicted -0.5610996E-05 ( -56.61%) displ. norm : 0.3452738 α lambda -0.1207223E-04 maximum displ.: 0.1800634 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -143.5468538 -0.143547E+03 0.183E-02 2.20 0.0 T 2 -143.5468533 0.535935E-06 0.169E-02 2.19 1.0 T 3 -143.5468536 -0.344194E-06 0.153E-02 2.19 1.0 T 4 -143.5468533 0.302931E-06 0.925E-03 2.20 1.0 T 5 -143.5468544 -0.110114E-05 0.219E-03 2.20 4.1 T 6 -143.5468545 -0.375765E-07 0.133E-03 2.19 6.8 T 7 -143.5468545 -0.297535E-07 0.468E-04 2.19 19.4 T 8 -143.5468545 -0.537227E-09 0.321E-04 2.19 28.3 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.062 sec * total energy : -141.6379570 Eh change -0.1372575E-04 Eh gradient norm : 0.0005500 Eh/α predicted -0.6359373E-05 ( -53.67%) displ. norm : 0.3055226 α lambda -0.9729563E-05 maximum displ.: 0.1616791 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -143.5471231 -0.143547E+03 0.160E-02 2.19 0.0 T 2 -143.5471223 0.806294E-06 0.154E-02 2.19 1.0 T 3 -143.5471227 -0.405175E-06 0.139E-02 2.19 1.0 T 4 -143.5471223 0.400857E-06 0.150E-02 2.19 1.0 T 5 -143.5471237 -0.135586E-05 0.136E-03 2.19 6.7 T 6 -143.5471237 -0.496159E-07 0.121E-03 2.19 7.5 T 7 -143.5471238 -0.296859E-07 0.443E-04 2.19 20.5 T 8 -143.5471238 -0.560789E-09 0.243E-04 2.19 37.4 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.061 sec * total energy : -141.6379668 Eh change -0.9864658E-05 Eh gradient norm : 0.0004870 Eh/α predicted -0.5070552E-05 ( -48.60%) displ. norm : 0.1573825 α lambda -0.5111025E-05 maximum displ.: 0.0850839 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -143.5476242 -0.143548E+03 0.868E-03 2.19 0.0 T 2 -143.5476236 0.642116E-06 0.121E-02 2.19 1.0 T 3 -143.5476242 -0.652555E-06 0.661E-03 2.19 1.4 T 4 -143.5476241 0.864572E-07 0.761E-03 2.19 1.2 T 5 -143.5476244 -0.254040E-06 0.981E-04 2.19 9.3 T 6 -143.5476244 -0.100799E-07 0.704E-04 2.19 12.9 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.062 sec * total energy : -141.6379722 Eh change -0.5410247E-05 Eh gradient norm : 0.0003185 Eh/α predicted -0.2587175E-05 ( -52.18%) displ. norm : 0.1301934 α lambda -0.3577851E-05 maximum displ.: 0.0712724 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -143.5475116 -0.143548E+03 0.787E-03 2.19 0.0 T 2 -143.5475108 0.766357E-06 0.130E-02 2.19 1.0 T 3 -143.5475116 -0.815603E-06 0.538E-03 2.19 1.7 T 4 -143.5475116 0.389757E-07 0.609E-03 2.19 1.5 T 5 -143.5475117 -0.132406E-06 0.852E-04 2.19 10.7 T 6 -143.5475117 -0.809251E-08 0.543E-04 2.19 16.7 T SCC iter. ... 0 min, 0.055 sec gradient ... 0 min, 0.063 sec * total energy : -141.6379758 Eh change -0.3583625E-05 Eh gradient norm : 0.0002556 Eh/α predicted -0.1805489E-05 ( -49.62%) displ. norm : 0.0606377 α lambda -0.2117002E-05 maximum displ.: 0.0341807 α in ANC's #2, #3, #6, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 42 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0202217 Eh -12.6893 kcal/mol total RMSD : 0.4964548 a0 0.2627 Å total power (kW/mol): -1.2640951 (step) -7.7784 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 6.826 sec optimizer setup ... 0 min, 0.001 sec ( 0.011%) model hessian ... 0 min, 0.421 sec ( 6.163%) ANC generation ... 0 min, 0.024 sec ( 0.348%) coordinate transformation ... 0 min, 0.004 sec ( 0.060%) single point calculation ... 0 min, 6.290 sec ( 92.146%) optimization log ... 0 min, 0.064 sec ( 0.934%) hessian update ... 0 min, 0.003 sec ( 0.049%) rational function ... 0 min, 0.012 sec ( 0.177%) ================ final structure: ================ 121 xtb: 6.5.1 (b24c23e) N -3.30283749898257 -3.25239400681753 1.96572491835768 C -3.61981770271683 -3.99469633945932 0.75632861107092 C -3.22862983017907 -5.46019670502077 0.90336479142864 N -3.72858785861678 -5.97746886281104 2.16817029944808 C -5.15123126980936 -6.28856333294611 2.10383654872005 C -5.76671872529015 -6.05153336065946 3.48088228019760 N -5.42735933063165 -4.72358656414779 3.95851467631521 Mo -3.50133574734135 -4.30863743683346 3.65898267980052 N -2.35683661671412 -5.72078425454338 4.48073747186043 C -1.77387130370227 -6.55383447529230 3.45398024705043 C -2.92457308741994 -7.11586237208644 2.60732853624576 H -1.16632188941522 -7.37510483784988 3.84950894198715 H -1.10899252403462 -5.95413429781941 2.81092809934840 H -3.53287355720815 -7.76142783284736 3.24562072538165 H -2.56305727011534 -7.70959093643485 1.75406617599814 H -6.84811023100389 -6.20375507554723 3.39462438787971 H -5.39454306540501 -6.81934075754328 4.18437103462518 H -5.62817932425041 -5.60225001907219 1.39967323125903 H -5.32687309216874 -7.31966408098962 1.75901468901237 H -3.08613329021321 -3.61226848968013 -0.12189282566489 H -4.69776223343218 -3.91652054650256 0.52488410274437 H -2.13644016855009 -5.51648008112952 0.91520842306554 H -3.59728915251154 -6.05352393255739 0.04992282156493 C -3.68166860255086 -1.17404015526802 0.64745083862620 C -2.78199523368603 -1.92230889409362 1.65938968228590 C -2.73746023526603 -1.03571597675303 2.90635074078919 C -1.33983537835461 -2.01398915538300 1.08023905720688 C -0.37873384512789 -2.77227248265812 1.99486710039981 C 0.87553388167119 -3.28635055513959 1.27780551265620 C 0.60894016774092 -4.48328121919617 0.36580409205051 C 1.83473701380888 -4.77556628979406 -0.50908753793008 C 3.14044909376075 -4.45828361212606 0.23100620229693 C 2.96543156021662 -4.67907801744011 1.72960653330524 C 1.94596488941727 -3.68701727637523 2.30615214307495 C -6.06625734811525 -2.73553961804553 5.24407875129916 C -6.54556568147867 -4.02807080903059 4.57954698416632 C -7.20962960697178 -4.87792972361127 5.68736890175950 C -7.63559924800783 -3.65697914597279 3.53151657283014 C -7.11152876134284 -2.72823851874904 2.43794951405474 C -7.98493275214274 -2.64375026784748 1.17684395164932 C -9.43596228428706 -2.28253090761638 1.49703194167748 C -10.19321872648938 -1.90749846495113 0.21677208022021 C -9.71473320166777 -2.73476369013247 -0.98432164191593 C -9.20614801907556 -4.09561263146923 -0.52159753113522 C -7.94565139971784 -3.93058306625044 0.33578272077873 C -3.13295655944201 -5.41708498462638 6.77040647156618 C -2.20787760832424 -6.21174631703883 5.84099880748581 C -2.64015699457515 -7.69214351899880 5.98230508231911 C -0.73805638920340 -6.08897576786419 6.32748643320349 C -0.20403133738361 -4.65869031417771 6.27140974229386 C 1.32261526504613 -4.56130531079510 6.35626217252667 C 1.86197109759061 -5.10085986928753 7.68298890724659 C 3.38143429960856 -4.96695389040465 7.75505130220871 C 3.80615401308503 -3.51272247039224 7.57806543786615 C 3.27883418561938 -2.97028652986004 6.25348858654946 C 1.76024744022961 -3.10373189477462 6.19144328914407 H -4.70780815335917 -1.17593142929144 1.00876352276265 H -3.66099013013790 -1.61673853307043 -0.34494124285532 H -3.34993457052451 -0.14274830100463 0.55582695242099 H -2.40378635277148 -0.03644488042998 2.63318251767979 H -2.05506879200463 -1.43031713966878 3.65094166133544 H -3.72905407013584 -0.95928167261053 3.34897021088170 H -1.37673934486234 -2.50569699385570 0.10625045790436 H -0.96863124043215 -1.00130449694991 0.91293959833441 H -0.92080470122513 -3.61326034459368 2.45937843354361 H -0.05936886566491 -2.11114076735915 2.80358476782507 H 1.26132522133692 -2.46853258508291 0.65914989983587 H -0.25576223792259 -4.30195851763771 -0.27467639623738 H 0.38270019022345 -5.35185005603411 0.98983395472456 H 1.82094088022928 -5.82745615651510 -0.80331541939294 H 1.78554343300858 -4.18062374630826 -1.42359404437401 H 3.42702304047352 -3.41880162909216 0.05999458103074 H 3.94660617083245 -5.08712306136612 -0.15193216560163 H 2.63121896393085 -5.70523917570148 1.89763495793347 H 3.92366165979322 -4.56171342852160 2.23918721275629 H 1.45625584161525 -4.13712140497447 3.17269132541798 H 2.45914330785739 -2.78790416654332 2.65293025427197 H -5.43959934972878 -2.95931180805121 6.10373736944484 H -5.48403651571941 -2.14239797190564 4.54371824257105 H -6.92100268042999 -2.15257441846241 5.58067847728377 H -7.91782090948347 -4.26791106391975 6.24248113594797 H -6.45117051876056 -5.23689561505041 6.38018977535045 H -7.74640486553634 -5.73442017236223 5.28644125823906 H -8.46350645438518 -3.18122923431783 4.05921386463095 H -8.02568251266018 -4.57111821414315 3.08098823986867 H -7.01898828954722 -1.72019131729282 2.84735323838572 H -6.10385666061577 -3.06171532595744 2.16102472288047 H -7.57580366273481 -1.82818878696797 0.56828733180364 H -9.46484951314640 -1.44621108851341 2.19788445641552 H -9.91939265776283 -3.13272588326372 1.97955047507274 H -10.05156498314149 -0.84632807363715 0.00141509933584 H -11.26178588404389 -2.06738277258390 0.37570908252769 H -10.53051894688323 -2.85959703069046 -1.69904984586018 H -8.90479819629188 -2.21485089846032 -1.50054372472269 H -9.99167646588574 -4.58916090780738 0.05401042167981 H -8.98507662648492 -4.72912605140876 -1.38354328846694 H -7.06630011727684 -3.90095774979790 -0.31330861051218 H -7.84475724932352 -4.80173627244899 0.98529277538858 H -3.14389680758801 -5.86458617672070 7.76269043378988 H -2.81083169520878 -4.38587635664156 6.86161298244337 H -4.14333660780070 -5.42624402809815 6.35898280625755 H -2.01211938762348 -8.37217708549470 5.41211977840952 H -2.57865552495821 -7.98764261378422 7.02707382085281 H -3.67279238515483 -7.80854766572825 5.65689262775081 H -0.68260622946981 -6.47063237638174 7.34808628451063 H -0.10621340985767 -6.72494739577913 5.70070782375569 H -0.63481704613396 -4.07089069002890 7.08389207549542 H -0.53909058622095 -4.20415869496094 5.33008719648677 H 1.76061261195833 -5.15055093533845 5.54065685892605 H 1.40804809055249 -4.54232707450220 8.50536595295620 H 1.58823400794088 -6.15101959577595 7.79898053776132 H 3.73965948026858 -5.34572443692734 8.71538143079209 H 3.83547329100960 -5.57329987823364 6.96680896835493 H 4.89569706622061 -3.43536144631777 7.60887048917629 H 3.40385369881531 -2.91481358507095 8.39948795110941 H 3.56336466853645 -1.92173094418594 6.13863434209527 H 3.72586858912503 -3.53129808367984 5.42910598118319 H 1.39023851904867 -2.71437459788841 5.24059019158233 H 1.30963568345453 -2.50551169759219 6.98723732691113 N -3.19199945019221 -3.04752083504138 4.92187787536885 N -2.92922269197389 -2.31385671746365 5.76232501631460 Bond Distances (Angstroems) --------------------------- N1-C2=1.4540 N1-Mo8=2.0055 N1-C25=1.4609 C2-N1=1.4540 C2-C3=1.5239 C2-H20=1.0965 C2-H21=1.1053 C3-C2=1.5239 C3-N4=1.4551 C3-H22=1.0937 C3-H23=1.1029 N4-C3=1.4551 N4-C5=1.4577 N4-Mo8=2.2493 N4-C11=1.4612 C5-N4=1.4577 C5-C6=1.5268 C5-H18=1.0929 C5-H19=1.1013 C6-C5=1.5268 C6-N7=1.4515 C6-Mo8=2.8638 C6-H16=1.0955 C6-H17=1.1059 N7-C6=1.4515 N7-Mo8=1.9929 N7-C36=1.4560 Mo8-N1=2.0055 Mo8-N4=2.2493 Mo8-C6=2.8638 Mo8-N7=1.9929 Mo8-N9=1.9948 Mo8-C10=2.8403 Mo8-N120=1.8114 N9-Mo8=1.9948 N9-C10=1.4450 N9-C47=1.4538 C10-Mo8=2.8403 C10-N9=1.4450 C10-C11=1.5352 C10-H12=1.0955 C10-H13=1.1024 C11-N4=1.4612 C11-C10=1.5352 C11-H14=1.0928 C11-H15=1.1006 H12-C10=1.0955 H13-C10=1.1024 H14-C11=1.0928 H15-C11=1.1006 H16-C6=1.0955 H17-C6=1.1059 H18-C5=1.0929 H19-C5=1.1013 H20-C2=1.0965 H21-C2=1.1053 H22-C3=1.0937 H23-C3=1.1029 C24-C25=1.5470 C24-H57=1.0879 C24-H58=1.0869 C24-H59=1.0872 C25-N1=1.4609 C25-C24=1.5470 C25-C26=1.5307 C25-C27=1.5568 C26-C25=1.5307 C26-H60=1.0883 C26-H61=1.0843 C26-H62=1.0886 C27-C25=1.5568 C27-C28=1.5282 C27-H63=1.0917 C27-H64=1.0915 C28-C27=1.5282 C28-C29=1.5335 C28-H65=1.1031 C28-H66=1.0923 C29-C28=1.5335 C29-C30=1.5282 C29-C34=1.5375 C29-H67=1.0956 C30-C29=1.5282 C30-C31=1.5341 C30-H68=1.0912 C30-H69=1.0932 C31-C30=1.5341 C31-C32=1.5340 C31-H70=1.0924 C31-H71=1.0921 C32-C31=1.5340 C32-C33=1.5249 C32-H72=1.0917 C32-H73=1.0918 C33-C32=1.5249 C33-C34=1.5349 C33-H74=1.0922 C33-H75=1.0916 C34-C29=1.5375 C34-C33=1.5349 C34-H76=1.0924 C34-H77=1.0918 C35-C36=1.5304 C35-H78=1.0871 C35-H79=1.0869 C35-H80=1.0880 C36-N7=1.4560 C36-C35=1.5304 C36-C37=1.5461 C36-C38=1.5570 C37-C36=1.5461 C37-H81=1.0871 C37-H82=1.0882 C37-H83=1.0874 C38-C36=1.5570 C38-C39=1.5274 C38-H84=1.0910 C38-H85=1.0912 C39-C38=1.5274 C39-C40=1.5363 C39-H86=1.0919 C39-H87=1.0969 C40-C39=1.5363 C40-C41=1.5292 C40-C45=1.5378 C40-H88=1.0968 C41-C40=1.5292 C41-C42=1.5340 C41-H89=1.0915 C41-H90=1.0906 C42-C41=1.5340 C42-C43=1.5349 C42-H91=1.0920 C42-H92=1.0921 C43-C42=1.5349 C43-C44=1.5247 C43-H93=1.0918 C43-H94=1.0921 C44-C43=1.5247 C44-C45=1.5334 C44-H95=1.0918 C44-H96=1.0923 C45-C40=1.5378 C45-C44=1.5334 C45-H97=1.0934 C45-H98=1.0913 C46-C47=1.5333 C46-H99=1.0886 C46-H100=1.0842 C46-H101=1.0910 C47-N9=1.4538 C47-C46=1.5333 C47-C48=1.5487 C47-C49=1.5531 C48-C47=1.5487 C48-H102=1.0872 C48-H103=1.0875 C48-H104=1.0889 C49-C47=1.5531 C49-C50=1.5278 C49-H105=1.0910 C49-H106=1.0939 C50-C49=1.5278 C50-C51=1.5321 C50-H107=1.0914 C50-H108=1.0977 C51-C50=1.5321 C51-C52=1.5304 C51-C56=1.5308 C51-H109=1.0974 C52-C51=1.5304 C52-C53=1.5271 C52-H110=1.0928 C52-H111=1.0914 C53-C52=1.5271 C53-C54=1.5253 C53-H112=1.0927 C53-H113=1.0932 C54-C53=1.5253 C54-C55=1.5254 C54-H114=1.0927 C54-H115=1.0927 C55-C54=1.5254 C55-C56=1.5257 C55-H116=1.0925 C55-H117=1.0928 C56-C51=1.5308 C56-C55=1.5257 C56-H118=1.0921 C56-H119=1.0928 H57-C24=1.0879 H58-C24=1.0869 H59-C24=1.0872 H60-C26=1.0883 H61-C26=1.0843 H62-C26=1.0886 H63-C27=1.0917 H64-C27=1.0915 H65-C28=1.1031 H66-C28=1.0923 H67-C29=1.0956 H68-C30=1.0912 H69-C30=1.0932 H70-C31=1.0924 H71-C31=1.0921 H72-C32=1.0917 H73-C32=1.0918 H74-C33=1.0922 H75-C33=1.0916 H76-C34=1.0924 H77-C34=1.0918 H78-C35=1.0871 H79-C35=1.0869 H80-C35=1.0880 H81-C37=1.0871 H82-C37=1.0882 H83-C37=1.0874 H84-C38=1.0910 H85-C38=1.0912 H86-C39=1.0919 H87-C39=1.0969 H88-C40=1.0968 H89-C41=1.0915 H90-C41=1.0906 H91-C42=1.0920 H92-C42=1.0921 H93-C43=1.0918 H94-C43=1.0921 H95-C44=1.0918 H96-C44=1.0923 H97-C45=1.0934 H98-C45=1.0913 H99-C46=1.0886 H100-C46=1.0842 H101-C46=1.0910 H102-C48=1.0872 H103-C48=1.0875 H104-C48=1.0889 H105-C49=1.0910 H106-C49=1.0939 H107-C50=1.0914 H108-C50=1.0977 H109-C51=1.0974 H110-C52=1.0928 H111-C52=1.0914 H112-C53=1.0927 H113-C53=1.0932 H114-C54=1.0927 H115-C54=1.0927 H116-C55=1.0925 H117-C55=1.0928 H118-C56=1.0921 H119-C56=1.0928 N120-Mo8=1.8114 N120-N121=1.1462 N121-N120=1.1462 C H Rav=1.0925 sigma=0.0044 Rmin=1.0842 Rmax=1.1059 75 C C Rav=1.5341 sigma=0.0088 Rmin=1.5239 Rmax=1.5570 36 N C Rav=1.4550 sigma=0.0047 Rmin=1.4450 Rmax=1.4612 9 N N Rav=1.1462 sigma=0.0000 Rmin=1.1462 Rmax=1.1462 1 Mo C Rav=2.8520 sigma=0.0118 Rmin=2.8403 Rmax=2.8638 2 Mo N Rav=2.0108 sigma=0.1395 Rmin=1.8114 Rmax=2.2493 5 selected bond angles (degree) -------------------- Mo8-N1-C2=114.32 C25-N1-C2=111.60 C25-N1-Mo8=133.77 C3-C2-N1=110.78 H20-C2-N1=112.46 H20-C2-C3=106.72 H21-C2-N1=110.53 H21-C2-C3=109.79 H21-C2-H20=106.40 N4-C3-C2=109.73 H22-C3-C2=107.87 H22-C3-N4=108.39 H23-C3-C2=110.91 H23-C3-N4=111.50 H23-C3-H22=108.33 C5-N4-C3=111.89 Mo8-N4-C3=106.12 Mo8-N4-C5=106.63 C11-N4-C3=110.43 C11-N4-C5=112.58 C11-N4-Mo8=108.86 C6-C5-N4=108.69 H18-C5-N4=108.68 H18-C5-C6=107.92 H19-C5-N4=111.67 H19-C5-C6=111.31 H19-C5-H18=108.46 N7-C6-C5=110.16 Mo8-C6-C5= 80.31 Mo8-C6-N7= 40.34 H16-C6-C5=107.78 H16-C6-N7=112.57 H16-C6-Mo8=150.50 H17-C6-C5=109.29 H17-C6-N7=110.32 H17-C6-Mo8= 96.71 H17-C6-H16=106.61 Mo8-N7-C6=111.53 C36-N7-C6=113.44 C36-N7-Mo8=134.98 N4-Mo8-N1= 80.86 C6-Mo8-N1=110.26 C6-Mo8-N4= 55.06 N7-Mo8-N1=109.40 N7-Mo8-N4= 81.23 N7-Mo8-C6= 28.13 N9-Mo8-N1=131.59 N9-Mo8-N4= 78.80 N9-Mo8-C6= 92.79 N9-Mo8-N7=110.19 C10-Mo8-N1=107.17 C10-Mo8-N4= 55.05 C10-Mo8-C6= 89.74 C10-Mo8-N7=115.73 C10-Mo8-N9= 28.50 N120-Mo8-N1=101.83 N120-Mo8-N4=174.83 N120-Mo8-C6=127.03 N120-Mo8-N7=101.84 N120-Mo8-N9= 96.18 N120-Mo8-C10=119.79 C10-N9-Mo8=110.30 C47-N9-Mo8=133.10 C47-N9-C10=115.39 N9-C10-Mo8= 41.20 C11-C10-Mo8= 82.72 C11-C10-N9=107.49 H12-C10-Mo8=154.67 H12-C10-N9=113.54 H12-C10-C11=109.90 H13-C10-Mo8= 88.79 H13-C10-N9=110.13 H13-C10-C11=109.24 H13-C10-H12=106.50 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=326.27 C3-C2-N1-C25=140.80 H20-C2-N1-Mo8=206.94 H20-C2-N1-C25= 21.47 H21-C2-N1-Mo8= 88.19 H21-C2-N1-C25=262.72 N4-C3-C2-N1= 48.22 N4-C3-C2-H20=170.95 N4-C3-C2-H21=285.87 H22-C3-C2-N1=290.34 H22-C3-C2-H20= 53.07 H22-C3-C2-H21=167.99 H23-C3-C2-N1=171.85 H23-C3-C2-H20=294.58 H23-C3-C2-H21= 49.50 C5-N4-C3-C2= 78.42 C5-N4-C3-H22=195.98 C5-N4-C3-H23=315.13 Mo8-N4-C3-C2=322.49 Mo8-N4-C3-H22= 80.05 Mo8-N4-C3-H23=199.21 C11-N4-C3-C2=204.67 C11-N4-C3-H22=322.23 C11-N4-C3-H23= 81.38 C6-C5-N4-C3=211.71 C6-C5-N4-Mo8=327.32 C6-C5-N4-C11= 86.63 H18-C5-N4-C3=328.92 H18-C5-N4-Mo8= 84.53 H18-C5-N4-C11=203.85 H19-C5-N4-C3= 88.52 H19-C5-N4-Mo8=204.14 H19-C5-N4-C11=323.45 N7-C6-C5-N4= 51.92 N7-C6-C5-H18=294.23 N7-C6-C5-H19=175.32 Mo8-C6-C5-N4= 24.34 Mo8-C6-C5-H18=266.64 Mo8-C6-C5-H19=147.74 H16-C6-C5-N4=175.09 H16-C6-C5-H18= 57.39 H16-C6-C5-H19=298.49 H17-C6-C5-N4=290.57 H17-C6-C5-H18=172.87 H17-C6-C5-H19= 53.97 Mo8-N7-C6-C5=315.17 Mo8-N7-C6-H16=194.85 Mo8-N7-C6-H17= 75.90 C36-N7-C6-C5=137.14 C36-N7-C6-Mo8=181.98 C36-N7-C6-H16= 16.82 C36-N7-C6-H17=257.88 N4-Mo8-N1-C2= 9.76 N4-Mo8-N1-C25=196.81 C6-Mo8-N1-C2=322.42 C6-Mo8-N1-C25=149.47 N7-Mo8-N1-C2=292.49 N7-Mo8-N1-C25=119.54 N9-Mo8-N1-C2= 75.81 N9-Mo8-N1-C25=262.86 C10-Mo8-N1-C2= 58.68 C10-Mo8-N1-C25=245.74 N120-Mo8-N1-C2=185.27 N120-Mo8-N1-C25= 12.32 N1-Mo8-N4-C3= 16.16 N1-Mo8-N4-C5=256.73 N1-Mo8-N4-C11=135.02 C6-Mo8-N4-C3=138.86 C6-Mo8-N4-C5= 19.43 C6-Mo8-N4-C11=257.73 N7-Mo8-N4-C3=127.58 N7-Mo8-N4-C5= 8.15 N7-Mo8-N4-C11=246.45 N9-Mo8-N4-C3=240.33 N9-Mo8-N4-C5=120.90 N9-Mo8-N4-C11=359.19 C10-Mo8-N4-C3=257.65 C10-Mo8-N4-C5=138.22 C10-Mo8-N4-C11= 16.52 N120-Mo8-N4-C3=254.37 N120-Mo8-N4-C5=134.94 N120-Mo8-N4-C11= 13.23 N1-Mo8-N7-C6= 96.89 N1-Mo8-N7-C36=274.32 N4-Mo8-N7-C6= 19.88 N4-Mo8-N7-C36=197.31 C6-Mo8-N7-C36=177.43 N9-Mo8-N7-C6=305.31 N9-Mo8-N7-C36=122.75 C10-Mo8-N7-C6=335.75 C10-Mo8-N7-C36=153.19 N120-Mo8-N7-C6=204.11 N120-Mo8-N7-C36= 21.54 C10-N9-Mo8-N1=323.86 C10-N9-Mo8-N4= 30.77 C10-N9-Mo8-C6= 84.32 C10-N9-Mo8-N7=106.97 C10-N9-Mo8-N120=212.03 C47-N9-Mo8-N1=157.39 C47-N9-Mo8-N4=224.29 C47-N9-Mo8-C6=277.84 C47-N9-Mo8-N7=300.50 C47-N9-Mo8-C10=193.53 C47-N9-Mo8-N120= 45.55 Mo8-C10-N9-C47=169.10 C11-C10-N9-Mo8=304.16 C11-C10-N9-C47=113.26 H12-C10-N9-Mo8=182.39 H12-C10-N9-C47=351.49 H13-C10-N9-Mo8= 63.08 H13-C10-N9-C47=232.18 CMA Distance (Angstroems) --------------------------- R(CMA): 2.3602 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 265 : : # atomic orbitals 264 : : # shells 168 : : # electrons 267 : : 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 -143.5475117 -0.143548E+03 0.167E-04 2.19 0.0 T 2 -143.5475117 0.777874E-09 0.437E-04 2.19 20.8 T 3 -143.5475117 -0.979469E-09 0.708E-05 2.19 128.3 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6736934 -18.3321 ... ... ... ... 128 2.0000 -0.3824904 -10.4081 129 2.0000 -0.3796240 -10.3301 130 2.0000 -0.3420933 -9.3088 131 2.0000 -0.3339921 -9.0884 132 2.0000 -0.3205988 -8.7239 133 1.9505 -0.2853817 -7.7656 134 1.0495 -0.2797669 -7.6128 (HOMO) 135 -0.1992414 -5.4216 (LUMO) 136 -0.1818435 -4.9482 137 -0.1568916 -4.2692 138 -0.1387786 -3.7764 139 -0.0343571 -0.9349 ... ... ... 264 1.8054069 49.1276 ------------------------------------------------------------- HL-Gap 0.0805255 Eh 2.1912 eV Fermi-level -0.2610392 Eh -7.1032 eV SCC (total) 0 d, 0 h, 0 min, 0.106 sec SCC setup ... 0 min, 0.002 sec ( 2.227%) Dispersion ... 0 min, 0.002 sec ( 1.796%) classical contributions ... 0 min, 0.000 sec ( 0.242%) integral evaluation ... 0 min, 0.010 sec ( 9.285%) iterations ... 0 min, 0.028 sec ( 25.964%) molecular gradient ... 0 min, 0.063 sec ( 59.333%) printout ... 0 min, 0.001 sec ( 1.130%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -141.637975826404 Eh :: :: total w/o Gsasa/hb -141.599928470563 Eh :: :: gradient norm 0.000254718094 Eh/a0 :: :: HOMO-LUMO gap 2.191210144421 eV :: ::.................................................:: :: SCC energy -143.547511731998 Eh :: :: -> isotropic ES 0.078696981552 Eh :: :: -> anisotropic ES 0.041611924952 Eh :: :: -> anisotropic XC 0.089741697130 Eh :: :: -> dispersion -0.154341639341 Eh :: :: -> Gsolv -0.041564933990 Eh :: :: -> Gelec -0.003517578149 Eh :: :: -> Gsasa -0.042571235713 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.900571633952 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00025 estimated CPU time 45.91 min estimated wall time 5.74 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 9.36 10.80 13.59 21.43 22.76 30.54 eigval : 38.51 41.51 43.13 46.06 52.40 62.72 eigval : 71.96 72.69 83.89 87.87 96.83 104.43 eigval : 120.30 122.86 127.25 135.52 138.78 146.64 eigval : 161.39 162.02 168.65 173.99 178.66 185.90 eigval : 188.16 190.50 201.56 210.46 215.13 221.55 eigval : 222.73 225.52 230.48 233.55 236.13 248.82 eigval : 254.45 260.95 265.88 271.22 274.55 293.75 eigval : 299.16 310.83 314.32 318.10 319.96 329.22 eigval : 332.87 343.64 359.25 363.88 370.22 377.65 eigval : 381.65 394.57 400.57 408.71 412.06 419.34 eigval : 419.94 427.80 431.23 437.08 438.64 455.96 eigval : 459.22 463.52 469.25 479.18 488.47 495.67 eigval : 505.48 515.00 522.87 530.00 535.82 537.13 eigval : 545.43 568.07 570.79 582.06 587.20 598.34 eigval : 599.63 615.25 774.58 786.76 792.80 794.54 eigval : 797.05 802.44 803.94 806.31 820.96 821.51 eigval : 824.40 831.03 841.34 869.34 873.36 895.07 eigval : 901.04 907.56 908.12 916.87 917.34 918.40 eigval : 929.84 930.76 933.52 934.61 942.37 942.62 eigval : 945.09 947.01 950.32 955.67 957.06 959.96 eigval : 964.89 969.64 970.29 977.82 979.54 981.76 eigval : 986.74 989.42 993.23 995.49 999.54 1011.91 eigval : 1018.39 1020.93 1035.97 1043.67 1045.66 1055.59 eigval : 1062.40 1069.74 1073.24 1074.67 1086.27 1088.34 eigval : 1088.74 1093.59 1099.12 1101.73 1104.89 1105.47 eigval : 1109.67 1111.77 1113.55 1116.28 1124.20 1129.08 eigval : 1131.36 1138.74 1143.79 1145.20 1146.34 1150.12 eigval : 1153.50 1156.86 1157.68 1159.44 1162.08 1165.50 eigval : 1174.15 1180.03 1189.17 1191.37 1193.62 1197.05 eigval : 1202.04 1207.81 1212.59 1222.18 1224.07 1225.06 eigval : 1227.97 1230.45 1231.02 1235.56 1241.73 1244.65 eigval : 1251.60 1252.01 1253.06 1254.95 1257.80 1258.50 eigval : 1262.89 1264.03 1269.87 1275.39 1277.47 1285.23 eigval : 1290.76 1295.13 1300.50 1301.37 1305.72 1312.86 eigval : 1313.76 1319.05 1321.81 1324.38 1328.98 1336.44 eigval : 1337.43 1338.26 1339.01 1343.15 1343.68 1344.93 eigval : 1346.00 1351.36 1351.41 1353.98 1354.35 1355.09 eigval : 1359.01 1361.76 1362.06 1362.57 1364.88 1366.73 eigval : 1369.77 1370.14 1388.50 1389.35 1393.79 1405.70 eigval : 1407.41 1410.94 1457.04 1458.80 1463.71 1466.41 eigval : 1470.91 1472.77 1477.29 1479.45 1480.50 1481.05 eigval : 1485.13 1485.59 1487.15 1488.24 1488.80 1489.31 eigval : 1490.42 1491.35 1492.26 1492.54 1493.67 1494.12 eigval : 1495.57 1495.99 1499.92 1500.85 1502.46 1502.73 eigval : 1503.20 1503.70 1505.09 1506.68 1507.82 1509.44 eigval : 1513.50 1514.73 1516.34 1520.38 1520.59 2026.59 eigval : 2770.57 2779.88 2817.79 2834.00 2839.12 2855.83 eigval : 2862.84 2901.15 2905.85 2907.63 2908.44 2919.56 eigval : 2922.15 2923.62 2923.85 2945.03 2946.23 2946.28 eigval : 2951.26 2954.14 2954.83 2955.67 2958.62 2958.97 eigval : 2959.02 2960.51 2960.66 2963.24 2963.75 2963.85 eigval : 2967.45 2967.62 2968.02 2968.89 2970.00 2970.20 eigval : 2971.95 2972.84 2973.43 2974.38 2975.06 2975.68 eigval : 2976.25 2976.58 2977.61 2977.83 2979.17 2980.54 eigval : 2981.15 2982.96 2984.13 2984.61 2984.97 2985.11 eigval : 2986.40 2988.69 2988.91 2994.26 3008.17 3009.46 eigval : 3011.23 3014.92 3016.30 3021.12 3022.47 3024.44 eigval : 3025.83 3028.18 3031.70 3035.31 3036.06 3037.43 eigval : 3038.62 3067.50 3073.98 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6736935 -18.3321 ... ... ... ... 122 2.0000 -0.4045118 -11.0073 123 2.0000 -0.4030427 -10.9674 124 2.0000 -0.4014156 -10.9231 125 2.0000 -0.4004469 -10.8967 126 2.0000 -0.3950688 -10.7504 127 2.0000 -0.3862774 -10.5111 128 2.0000 -0.3824905 -10.4081 129 2.0000 -0.3796240 -10.3301 130 2.0000 -0.3420936 -9.3088 131 2.0000 -0.3339923 -9.0884 132 2.0000 -0.3205989 -8.7239 133 1.9505 -0.2853817 -7.7656 134 1.0495 -0.2797669 -7.6128 (HOMO) 135 -0.1992415 -5.4216 (LUMO) 136 -0.1818435 -4.9482 137 -0.1568916 -4.2692 138 -0.1387786 -3.7764 139 -0.0343571 -0.9349 140 -0.0092991 -0.2530 141 0.0283086 0.7703 142 0.0339408 0.9236 143 0.0373789 1.0171 144 0.0380868 1.0364 145 0.0400236 1.0891 ... ... ... 264 1.8054069 49.1276 ------------------------------------------------------------- HL-Gap 0.0805254 Eh 2.1912 eV Fermi-level -0.2610393 Eh -7.1032 eV # Z covCN q C6AA α(0) 1 7 N 2.672 -0.302 27.764 7.826 2 6 C 3.877 0.036 19.919 6.346 3 6 C 3.841 0.008 20.418 6.428 4 7 N 3.525 -0.100 23.182 7.151 5 6 C 3.829 0.006 20.464 6.437 6 6 C 3.929 0.034 19.944 6.347 7 7 N 2.674 -0.277 27.155 7.739 8 42 Mo 5.041 0.333 374.815 39.819 9 7 N 2.678 -0.291 27.499 7.788 10 6 C 3.952 0.037 19.884 6.336 11 6 C 3.814 0.004 20.507 6.445 12 1 H 0.924 0.024 2.670 2.555 13 1 H 0.923 0.029 2.605 2.524 14 1 H 0.924 0.055 2.255 2.348 15 1 H 0.923 0.026 2.644 2.543 16 1 H 0.924 0.026 2.650 2.546 17 1 H 0.922 0.021 2.715 2.577 18 1 H 0.924 0.060 2.195 2.317 19 1 H 0.923 0.025 2.665 2.553 20 1 H 0.924 0.021 2.713 2.576 21 1 H 0.922 0.018 2.770 2.603 22 1 H 0.924 0.055 2.255 2.348 23 1 H 0.923 0.023 2.691 2.566 24 6 C 3.759 -0.111 22.663 6.787 25 6 C 3.855 0.092 19.028 6.204 26 6 C 3.764 -0.114 22.732 6.796 27 6 C 3.805 -0.067 21.773 6.643 28 6 C 3.802 -0.053 21.530 6.606 29 6 C 3.853 -0.018 20.867 6.497 30 6 C 3.806 -0.050 21.474 6.597 31 6 C 3.803 -0.055 21.566 6.611 32 6 C 3.803 -0.056 21.580 6.614 33 6 C 3.803 -0.053 21.522 6.605 34 6 C 3.807 -0.058 21.610 6.618 35 6 C 3.763 -0.117 22.776 6.803 36 6 C 3.853 0.090 19.063 6.210 37 6 C 3.758 -0.110 22.661 6.787 38 6 C 3.805 -0.066 21.757 6.640 39 6 C 3.801 -0.060 21.646 6.624 40 6 C 3.852 -0.017 20.837 6.492 41 6 C 3.805 -0.059 21.632 6.621 42 6 C 3.803 -0.056 21.579 6.613 43 6 C 3.803 -0.055 21.567 6.612 44 6 C 3.803 -0.054 21.546 6.608 45 6 C 3.805 -0.053 21.523 6.605 46 6 C 3.766 -0.117 22.777 6.802 47 6 C 3.854 0.094 18.989 6.198 48 6 C 3.759 -0.106 22.567 6.773 49 6 C 3.804 -0.064 21.717 6.634 50 6 C 3.804 -0.057 21.589 6.615 51 6 C 3.854 -0.016 20.830 6.491 52 6 C 3.808 -0.059 21.630 6.621 53 6 C 3.805 -0.054 21.549 6.608 54 6 C 3.805 -0.056 21.575 6.612 55 6 C 3.805 -0.054 21.540 6.607 56 6 C 3.809 -0.058 21.607 6.617 57 1 H 0.925 0.041 2.435 2.440 58 1 H 0.925 0.028 2.613 2.528 59 1 H 0.925 0.036 2.509 2.477 60 1 H 0.925 0.039 2.466 2.455 61 1 H 0.925 0.066 2.132 2.283 62 1 H 0.925 0.048 2.339 2.392 63 1 H 0.924 0.027 2.633 2.537 64 1 H 0.924 0.031 2.576 2.510 65 1 H 0.923 0.049 2.335 2.390 66 1 H 0.924 0.031 2.575 2.510 67 1 H 0.924 0.033 2.546 2.495 68 1 H 0.924 0.023 2.693 2.566 69 1 H 0.924 0.022 2.696 2.568 70 1 H 0.924 0.027 2.630 2.536 71 1 H 0.924 0.027 2.632 2.537 72 1 H 0.924 0.032 2.564 2.504 73 1 H 0.924 0.027 2.628 2.535 74 1 H 0.924 0.029 2.596 2.520 75 1 H 0.924 0.027 2.629 2.536 76 1 H 0.924 0.030 2.587 2.515 77 1 H 0.924 0.027 2.628 2.535 78 1 H 0.925 0.058 2.217 2.328 79 1 H 0.925 0.062 2.171 2.304 80 1 H 0.925 0.041 2.434 2.440 81 1 H 0.925 0.038 2.475 2.460 82 1 H 0.925 0.036 2.499 2.472 83 1 H 0.925 0.029 2.597 2.520 84 1 H 0.924 0.031 2.565 2.505 85 1 H 0.924 0.027 2.629 2.535 86 1 H 0.924 0.030 2.586 2.515 87 1 H 0.924 0.052 2.298 2.370 88 1 H 0.924 0.026 2.639 2.540 89 1 H 0.924 0.028 2.611 2.527 90 1 H 0.924 0.034 2.532 2.488 91 1 H 0.924 0.026 2.637 2.540 92 1 H 0.924 0.027 2.627 2.535 93 1 H 0.924 0.026 2.644 2.543 94 1 H 0.924 0.029 2.596 2.520 95 1 H 0.924 0.032 2.560 2.502 96 1 H 0.924 0.025 2.664 2.552 97 1 H 0.924 0.017 2.774 2.605 98 1 H 0.924 0.026 2.647 2.544 99 1 H 0.925 0.036 2.502 2.473 100 1 H 0.925 0.070 2.089 2.260 101 1 H 0.924 0.059 2.217 2.328 102 1 H 0.925 0.028 2.614 2.528 103 1 H 0.925 0.035 2.517 2.481 104 1 H 0.925 0.033 2.540 2.493 105 1 H 0.924 0.030 2.591 2.517 106 1 H 0.924 0.024 2.667 2.554 107 1 H 0.924 0.032 2.561 2.503 108 1 H 0.924 0.043 2.404 2.425 109 1 H 0.924 0.023 2.682 2.561 110 1 H 0.924 0.031 2.577 2.510 111 1 H 0.924 0.028 2.621 2.532 112 1 H 0.924 0.026 2.647 2.544 113 1 H 0.924 0.029 2.606 2.525 114 1 H 0.924 0.025 2.653 2.547 115 1 H 0.924 0.031 2.575 2.510 116 1 H 0.924 0.026 2.646 2.544 117 1 H 0.924 0.030 2.585 2.514 118 1 H 0.924 0.025 2.659 2.550 119 1 H 0.924 0.030 2.580 2.512 120 7 N 1.837 -0.034 22.611 7.047 121 7 N 1.044 -0.287 26.624 7.390 Mol. C6AA /au·bohr⁶ : 121426.858936 Mol. C8AA /au·bohr⁸ : 2984521.827379 Mol. α(0) /au : 528.051095 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 3.226 -- 2 C 1.006 25 C 0.991 8 Mo 0.983 2 6 C 3.991 -- 1 N 1.006 3 C 0.985 20 H 0.955 21 H 0.940 3 6 C 3.978 -- 2 C 0.985 4 N 0.981 23 H 0.965 22 H 0.952 4 7 N 3.414 -- 3 C 0.981 11 C 0.981 5 C 0.978 8 Mo 0.329 5 6 C 3.977 -- 6 C 0.984 4 N 0.978 19 H 0.967 18 H 0.951 6 6 C 3.993 -- 7 N 1.005 5 C 0.984 16 H 0.956 17 H 0.940 7 7 N 3.261 -- 8 Mo 1.038 6 C 1.005 36 C 0.993 8 42 Mo 6.134 -- 120 N 1.262 7 N 1.038 1 N 0.983 9 N 0.948 121 N 0.512 4 N 0.329 9 7 N 3.186 -- 10 C 1.015 47 C 0.995 8 Mo 0.948 10 6 C 3.992 -- 9 N 1.015 11 C 0.974 12 H 0.957 13 H 0.932 11 6 C 3.971 -- 4 N 0.981 10 C 0.974 15 H 0.966 14 H 0.958 12 1 H 0.998 -- 10 C 0.957 13 1 H 0.996 -- 10 C 0.932 14 1 H 0.996 -- 11 C 0.958 15 1 H 0.998 -- 11 C 0.966 16 1 H 0.998 -- 6 C 0.956 17 1 H 0.998 -- 6 C 0.940 18 1 H 0.996 -- 5 C 0.951 19 1 H 0.998 -- 5 C 0.967 20 1 H 0.999 -- 2 C 0.955 21 1 H 0.999 -- 2 C 0.940 22 1 H 0.996 -- 3 C 0.952 23 1 H 0.998 -- 3 C 0.965 24 6 C 3.994 -- 59 H 0.985 58 H 0.982 57 H 0.982 25 C 0.978 25 6 C 3.978 -- 1 N 0.991 26 C 0.988 24 C 0.978 27 C 0.957 26 6 C 3.993 -- 25 C 0.988 60 H 0.983 62 H 0.966 61 H 0.958 27 6 C 3.993 -- 28 C 1.009 64 H 0.976 63 H 0.965 25 C 0.957 28 6 C 3.993 -- 27 C 1.009 29 C 0.994 66 H 0.973 65 H 0.922 29 6 C 3.995 -- 30 C 1.000 28 C 0.994 34 C 0.993 67 H 0.967 30 6 C 3.998 -- 31 C 1.004 29 C 1.000 69 H 0.974 68 H 0.972 31 6 C 3.997 -- 32 C 1.005 30 C 1.004 71 H 0.982 70 H 0.981 32 6 C 3.998 -- 33 C 1.010 31 C 1.005 72 H 0.980 73 H 0.979 33 6 C 3.998 -- 32 C 1.010 34 C 1.004 74 H 0.980 75 H 0.979 34 6 C 3.996 -- 33 C 1.004 29 C 0.993 77 H 0.981 76 H 0.975 35 6 C 3.992 -- 36 C 0.987 80 H 0.983 78 H 0.969 79 H 0.951 36 6 C 3.982 -- 7 N 0.993 35 C 0.987 37 C 0.977 38 C 0.957 37 6 C 3.994 -- 81 H 0.986 83 H 0.983 82 H 0.979 36 C 0.977 38 6 C 3.994 -- 39 C 1.009 84 H 0.975 85 H 0.963 36 C 0.957 39 6 C 3.994 -- 38 C 1.009 40 C 0.993 86 H 0.975 87 H 0.941 40 6 C 3.994 -- 41 C 0.998 45 C 0.994 39 C 0.993 88 H 0.969 41 6 C 3.997 -- 42 C 1.005 40 C 0.998 90 H 0.978 89 H 0.978 42 6 C 3.998 -- 41 C 1.005 43 C 1.004 91 H 0.982 92 H 0.981 43 6 C 3.998 -- 44 C 1.010 42 C 1.004 94 H 0.980 93 H 0.980 44 6 C 3.998 -- 43 C 1.010 45 C 1.004 95 H 0.979 96 H 0.979 45 6 C 3.997 -- 44 C 1.004 40 C 0.994 97 H 0.979 98 H 0.971 46 6 C 3.991 -- 47 C 0.986 99 H 0.984 100 H 0.958 101 H 0.948 47 6 C 3.980 -- 9 N 0.995 46 C 0.986 48 C 0.974 49 C 0.959 48 6 C 3.992 -- 103 H 0.984 102 H 0.980 104 H 0.978 47 C 0.974 49 6 C 3.989 -- 50 C 1.007 105 H 0.975 106 H 0.972 47 C 0.959 50 6 C 3.992 -- 49 C 1.007 51 C 0.994 107 H 0.973 108 H 0.948 51 6 C 3.995 -- 52 C 0.998 56 C 0.996 50 C 0.994 109 H 0.966 52 6 C 3.997 -- 53 C 1.008 51 C 0.998 110 H 0.977 111 H 0.975 53 6 C 3.998 -- 54 C 1.009 52 C 1.008 113 H 0.978 112 H 0.978 54 6 C 3.998 -- 53 C 1.009 55 C 1.009 114 H 0.978 115 H 0.978 55 6 C 3.998 -- 54 C 1.009 56 C 1.008 116 H 0.978 117 H 0.977 56 6 C 3.997 -- 55 C 1.008 51 C 0.996 119 H 0.976 118 H 0.974 57 1 H 0.998 -- 24 C 0.982 58 1 H 0.999 -- 24 C 0.982 59 1 H 0.998 -- 24 C 0.985 60 1 H 0.998 -- 26 C 0.983 61 1 H 0.995 -- 26 C 0.958 62 1 H 0.997 -- 26 C 0.966 63 1 H 0.999 -- 27 C 0.965 64 1 H 0.998 -- 27 C 0.976 65 1 H 0.997 -- 28 C 0.922 66 1 H 0.999 -- 28 C 0.973 67 1 H 0.997 -- 29 C 0.967 68 1 H 0.999 -- 30 C 0.972 69 1 H 0.999 -- 30 C 0.974 70 1 H 0.999 -- 31 C 0.981 71 1 H 0.999 -- 31 C 0.982 72 1 H 0.999 -- 32 C 0.980 73 1 H 0.999 -- 32 C 0.979 74 1 H 0.999 -- 33 C 0.980 75 1 H 0.999 -- 33 C 0.979 76 1 H 0.999 -- 34 C 0.975 77 1 H 0.999 -- 34 C 0.981 78 1 H 0.996 -- 35 C 0.969 79 1 H 0.996 -- 35 C 0.951 80 1 H 0.998 -- 35 C 0.983 81 1 H 0.998 -- 37 C 0.986 82 1 H 0.998 -- 37 C 0.979 83 1 H 0.999 -- 37 C 0.983 84 1 H 0.998 -- 38 C 0.975 85 1 H 0.999 -- 38 C 0.963 86 1 H 0.999 -- 39 C 0.975 87 1 H 0.996 -- 39 C 0.941 88 1 H 0.999 -- 40 C 0.969 89 1 H 0.999 -- 41 C 0.978 90 1 H 0.999 -- 41 C 0.978 91 1 H 0.999 -- 42 C 0.982 92 1 H 0.999 -- 42 C 0.981 93 1 H 0.999 -- 43 C 0.980 94 1 H 0.999 -- 43 C 0.980 95 1 H 0.999 -- 44 C 0.979 96 1 H 0.999 -- 44 C 0.979 97 1 H 0.999 -- 45 C 0.979 98 1 H 0.999 -- 45 C 0.971 99 1 H 0.998 -- 46 C 0.984 100 1 H 0.995 -- 46 C 0.958 101 1 H 0.996 -- 46 C 0.948 102 1 H 0.999 -- 48 C 0.980 103 1 H 0.998 -- 48 C 0.984 104 1 H 0.998 -- 48 C 0.978 105 1 H 0.998 -- 49 C 0.975 106 1 H 0.999 -- 49 C 0.972 107 1 H 0.999 -- 50 C 0.973 108 1 H 0.997 -- 50 C 0.948 109 1 H 0.999 -- 51 C 0.966 110 1 H 0.999 -- 52 C 0.977 111 1 H 0.999 -- 52 C 0.975 112 1 H 0.999 -- 53 C 0.978 113 1 H 0.999 -- 53 C 0.978 114 1 H 0.999 -- 54 C 0.978 115 1 H 0.999 -- 54 C 0.978 116 1 H 0.999 -- 55 C 0.978 117 1 H 0.999 -- 55 C 0.977 118 1 H 0.999 -- 56 C 0.974 119 1 H 0.999 -- 56 C 0.976 120 7 N 3.503 -- 121 N 2.154 8 Mo 1.262 121 7 N 2.705 -- 120 N 2.154 8 Mo 0.512 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -0.280 -1.356 -1.376 full: -0.345 -2.447 -2.293 8.569 molecular quadrupole (traceless): xx xy yy xz yz zz q only: 5.994 15.650 28.705 7.861 -0.032 -34.699 q+dip: 2.334 27.996 54.324 14.231 -1.798 -56.659 full: 2.927 27.329 53.842 14.904 -2.208 -56.769 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 724.0142641 center of mass at/Å : -2.8911849 -4.1338796 3.3119897 moments of inertia/u·Å² : 0.4866876E+04 0.1208271E+05 0.1399168E+05 rotational constants/cm⁻¹ : 0.3463748E-02 0.1395186E-02 0.1204832E-02 * 119 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4540045 2 6 C 3 6 C 1.5239224 3 6 C 4 7 N 1.4550814 4 7 N 5 6 C 1.4576808 5 6 C 6 6 C 1.5268475 6 6 C 7 7 N 1.4514615 1 7 N 8 42 Mo 2.0055359 (max) 7 7 N 8 42 Mo 1.9928547 8 42 Mo 9 7 N 1.9948229 9 7 N 10 6 C 1.4450093 4 7 N 11 6 C 1.4612460 10 6 C 11 6 C 1.5351904 10 6 C 12 1 H 1.0954654 10 6 C 13 1 H 1.1023703 11 6 C 14 1 H 1.0927952 11 6 C 15 1 H 1.1005745 6 6 C 16 1 H 1.0954541 6 6 C 17 1 H 1.1058660 5 6 C 18 1 H 1.0928639 5 6 C 19 1 H 1.1013270 2 6 C 20 1 H 1.0965141 2 6 C 21 1 H 1.1052794 3 6 C 22 1 H 1.0937031 3 6 C 23 1 H 1.1028646 1 7 N 25 6 C 1.4609055 25 6 C 26 6 C 1.5306674 27 6 C 28 6 C 1.5281540 28 6 C 29 6 C 1.5335063 29 6 C 30 6 C 1.5282219 30 6 C 31 6 C 1.5340940 31 6 C 32 6 C 1.5340442 32 6 C 33 6 C 1.5248556 29 6 C 34 6 C 1.5374829 33 6 C 34 6 C 1.5348948 7 7 N 36 6 C 1.4559564 35 6 C 36 6 C 1.5303517 38 6 C 39 6 C 1.5274483 39 6 C 40 6 C 1.5363465 40 6 C 41 6 C 1.5292112 41 6 C 42 6 C 1.5339988 42 6 C 43 6 C 1.5349080 43 6 C 44 6 C 1.5246910 40 6 C 45 6 C 1.5378121 44 6 C 45 6 C 1.5333583 9 7 N 47 6 C 1.4538032 46 6 C 47 6 C 1.5333156 49 6 C 50 6 C 1.5277579 50 6 C 51 6 C 1.5321012 51 6 C 52 6 C 1.5304340 52 6 C 53 6 C 1.5270536 53 6 C 54 6 C 1.5252870 54 6 C 55 6 C 1.5253876 51 6 C 56 6 C 1.5307540 55 6 C 56 6 C 1.5257010 24 6 C 57 1 H 1.0878939 24 6 C 58 1 H 1.0868540 24 6 C 59 1 H 1.0872008 26 6 C 60 1 H 1.0883483 26 6 C 61 1 H 1.0843357 26 6 C 62 1 H 1.0885829 27 6 C 63 1 H 1.0916925 27 6 C 64 1 H 1.0914724 28 6 C 65 1 H 1.1031194 28 6 C 66 1 H 1.0922974 29 6 C 67 1 H 1.0956259 30 6 C 68 1 H 1.0912395 30 6 C 69 1 H 1.0931651 31 6 C 70 1 H 1.0923520 31 6 C 71 1 H 1.0921076 32 6 C 72 1 H 1.0917383 32 6 C 73 1 H 1.0917739 33 6 C 74 1 H 1.0922173 33 6 C 75 1 H 1.0916282 34 6 C 76 1 H 1.0923823 34 6 C 77 1 H 1.0917929 35 6 C 78 1 H 1.0871005 35 6 C 79 1 H 1.0868777 35 6 C 80 1 H 1.0879971 37 6 C 81 1 H 1.0871097 37 6 C 82 1 H 1.0881717 37 6 C 83 1 H 1.0874037 38 6 C 84 1 H 1.0909780 38 6 C 85 1 H 1.0912338 39 6 C 86 1 H 1.0919407 39 6 C 87 1 H 1.0969491 40 6 C 88 1 H 1.0967536 41 6 C 89 1 H 1.0915401 41 6 C 90 1 H 1.0905782 42 6 C 91 1 H 1.0920290 42 6 C 92 1 H 1.0920897 43 6 C 93 1 H 1.0917538 43 6 C 94 1 H 1.0921490 44 6 C 95 1 H 1.0917736 44 6 C 96 1 H 1.0923198 45 6 C 97 1 H 1.0933692 45 6 C 98 1 H 1.0913070 46 6 C 99 1 H 1.0885792 46 6 C 100 1 H 1.0841930 (min) 46 6 C 101 1 H 1.0909727 48 6 C 102 1 H 1.0871929 48 6 C 103 1 H 1.0874944 48 6 C 104 1 H 1.0889349 49 6 C 105 1 H 1.0910366 49 6 C 106 1 H 1.0938634 50 6 C 107 1 H 1.0914268 50 6 C 108 1 H 1.0977031 51 6 C 109 1 H 1.0973898 52 6 C 110 1 H 1.0928445 52 6 C 111 1 H 1.0914310 53 6 C 112 1 H 1.0927152 53 6 C 113 1 H 1.0932214 54 6 C 114 1 H 1.0927204 54 6 C 115 1 H 1.0927377 55 6 C 116 1 H 1.0925283 55 6 C 117 1 H 1.0927857 56 6 C 118 1 H 1.0920749 56 6 C 119 1 H 1.0927977 8 42 Mo 120 7 N 1.8113555 120 7 N 121 7 N 1.1461528 * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 75 1.0925196 1.1058660 1.0841930 6 C 6 C 30 1.5305933 1.5378121 1.5239224 6 C 7 N 9 1.4550165 1.4612460 1.4450093 7 N 7 N 1 1.1461528 1.1461528 1.1461528 7 N 42 Mo 4 1.9511423 2.0055359 1.8113555 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 9.36 10.80 13.59 21.43 22.76 30.54 eigval : 38.51 41.51 43.13 46.06 52.40 62.72 eigval : 71.96 72.69 83.89 87.87 96.83 104.43 eigval : 120.30 122.86 127.25 135.52 138.78 146.64 eigval : 161.39 162.02 168.65 173.99 178.66 185.90 eigval : 188.16 190.50 201.56 210.46 215.13 221.55 eigval : 222.73 225.52 230.48 233.55 236.13 248.82 eigval : 254.45 260.95 265.88 271.22 274.55 293.75 eigval : 299.16 310.83 314.32 318.10 319.96 329.22 eigval : 332.87 343.64 359.25 363.88 370.22 377.65 eigval : 381.65 394.57 400.57 408.71 412.06 419.34 eigval : 419.94 427.80 431.23 437.08 438.64 455.96 eigval : 459.22 463.52 469.25 479.18 488.47 495.67 eigval : 505.48 515.00 522.87 530.00 535.82 537.13 eigval : 545.43 568.07 570.79 582.06 587.20 598.34 eigval : 599.63 615.25 774.58 786.76 792.80 794.54 eigval : 797.05 802.44 803.94 806.31 820.96 821.51 eigval : 824.40 831.03 841.34 869.34 873.36 895.07 eigval : 901.04 907.56 908.12 916.87 917.34 918.40 eigval : 929.84 930.76 933.52 934.61 942.37 942.62 eigval : 945.09 947.01 950.32 955.67 957.06 959.96 eigval : 964.89 969.64 970.29 977.82 979.54 981.76 eigval : 986.74 989.42 993.23 995.49 999.54 1011.91 eigval : 1018.39 1020.93 1035.97 1043.67 1045.66 1055.59 eigval : 1062.40 1069.74 1073.24 1074.67 1086.27 1088.34 eigval : 1088.74 1093.59 1099.12 1101.73 1104.89 1105.47 eigval : 1109.67 1111.77 1113.55 1116.28 1124.20 1129.08 eigval : 1131.36 1138.74 1143.79 1145.20 1146.34 1150.12 eigval : 1153.50 1156.86 1157.68 1159.44 1162.08 1165.50 eigval : 1174.15 1180.03 1189.17 1191.37 1193.62 1197.05 eigval : 1202.04 1207.81 1212.59 1222.18 1224.07 1225.06 eigval : 1227.97 1230.45 1231.02 1235.56 1241.73 1244.65 eigval : 1251.60 1252.01 1253.06 1254.95 1257.80 1258.50 eigval : 1262.89 1264.03 1269.87 1275.39 1277.47 1285.23 eigval : 1290.76 1295.13 1300.50 1301.37 1305.72 1312.86 eigval : 1313.76 1319.05 1321.81 1324.38 1328.98 1336.44 eigval : 1337.43 1338.26 1339.01 1343.15 1343.68 1344.93 eigval : 1346.00 1351.36 1351.41 1353.98 1354.35 1355.09 eigval : 1359.01 1361.76 1362.06 1362.57 1364.88 1366.73 eigval : 1369.77 1370.14 1388.50 1389.35 1393.79 1405.70 eigval : 1407.41 1410.94 1457.04 1458.80 1463.71 1466.41 eigval : 1470.91 1472.77 1477.29 1479.45 1480.50 1481.05 eigval : 1485.13 1485.59 1487.15 1488.24 1488.80 1489.31 eigval : 1490.42 1491.35 1492.26 1492.54 1493.67 1494.12 eigval : 1495.57 1495.99 1499.92 1500.85 1502.46 1502.73 eigval : 1503.20 1503.70 1505.09 1506.68 1507.82 1509.44 eigval : 1513.50 1514.73 1516.34 1520.38 1520.59 2026.59 eigval : 2770.57 2779.88 2817.79 2834.00 2839.12 2855.83 eigval : 2862.84 2901.15 2905.85 2907.63 2908.44 2919.56 eigval : 2922.15 2923.62 2923.85 2945.03 2946.23 2946.28 eigval : 2951.26 2954.14 2954.83 2955.67 2958.62 2958.97 eigval : 2959.02 2960.51 2960.66 2963.24 2963.75 2963.85 eigval : 2967.45 2967.62 2968.02 2968.89 2970.00 2970.20 eigval : 2971.95 2972.84 2973.43 2974.38 2975.06 2975.68 eigval : 2976.25 2976.58 2977.61 2977.83 2979.17 2980.54 eigval : 2981.15 2982.96 2984.13 2984.61 2984.97 2985.11 eigval : 2986.40 2988.69 2988.91 2994.26 3008.17 3009.46 eigval : 3011.23 3014.92 3016.30 3021.12 3022.47 3024.44 eigval : 3025.83 3028.18 3031.70 3035.31 3036.06 3037.43 eigval : 3038.62 3067.50 3073.98 reduced masses (amu) 1: 16.51 2: 16.73 3: 14.51 4: 17.68 5: 15.60 6: 17.77 7: 12.64 8: 14.95 9: 13.35 10: 10.89 11: 10.24 12: 10.71 13: 9.30 14: 11.35 15: 11.59 16: 16.91 17: 9.15 18: 11.62 19: 10.71 20: 9.25 21: 10.95 22: 9.77 23: 12.35 24: 10.71 25: 12.37 26: 13.14 27: 16.28 28: 11.67 29: 12.58 30: 11.20 31: 10.43 32: 17.77 33: 13.61 34: 15.63 35: 7.11 36: 7.37 37: 7.32 38: 6.54 39: 11.24 40: 12.73 41: 10.54 42: 9.01 43: 8.63 44: 21.49 45: 6.74 46: 20.45 47: 23.65 48: 20.70 49: 7.92 50: 6.78 51: 15.02 52: 10.86 53: 4.93 54: 15.27 55: 6.92 56: 10.16 57: 9.22 58: 8.37 59: 8.45 60: 7.71 61: 7.36 62: 7.13 63: 9.31 64: 9.70 65: 8.75 66: 10.32 67: 9.63 68: 9.59 69: 12.04 70: 11.58 71: 10.41 72: 8.39 73: 8.57 74: 9.89 75: 9.73 76: 9.82 77: 9.36 78: 9.85 79: 9.81 80: 9.28 81: 9.60 82: 8.91 83: 9.89 84: 15.45 85: 10.27 86: 9.53 87: 9.30 88: 9.10 89: 10.92 90: 8.11 91: 10.26 92: 9.21 93: 8.97 94: 9.59 95: 9.39 96: 27.22 97: 13.86 98: 8.68 99: 7.21 100: 3.94 101: 5.41 102: 4.55 103: 4.15 104: 4.42 105: 5.76 106: 8.04 107: 4.58 108: 6.33 109: 8.63 110: 6.05 111: 7.34 112: 6.63 113: 6.54 114: 6.05 115: 7.63 116: 7.92 117: 7.82 118: 6.93 119: 7.06 120: 6.70 121: 6.14 122: 6.41 123: 5.40 124: 4.35 125: 5.12 126: 5.10 127: 6.65 128: 5.50 129: 6.43 130: 7.53 131: 6.89 132: 7.54 133: 7.58 134: 7.12 135: 7.27 136: 6.50 137: 6.79 138: 6.85 139: 6.23 140: 6.86 141: 5.20 142: 6.07 143: 6.73 144: 4.38 145: 5.32 146: 5.26 147: 7.85 148: 7.36 149: 8.09 150: 8.36 151: 7.69 152: 8.99 153: 2.24 154: 8.67 155: 5.79 156: 8.51 157: 4.74 158: 7.03 159: 8.70 160: 7.07 161: 7.24 162: 6.80 163: 8.65 164: 2.72 165: 5.97 166: 2.19 167: 7.46 168: 6.43 169: 7.53 170: 7.71 171: 7.84 172: 7.93 173: 7.39 174: 7.85 175: 8.72 176: 6.43 177: 6.89 178: 6.38 179: 7.96 180: 8.29 181: 6.83 182: 7.22 183: 6.00 184: 7.34 185: 7.55 186: 5.10 187: 4.68 188: 4.97 189: 4.87 190: 5.79 191: 5.50 192: 4.31 193: 4.68 194: 6.25 195: 4.97 196: 5.02 197: 3.23 198: 4.00 199: 3.66 200: 3.67 201: 4.49 202: 3.06 203: 5.12 204: 5.18 205: 4.49 206: 4.92 207: 3.57 208: 3.42 209: 4.87 210: 4.14 211: 3.76 212: 3.50 213: 3.72 214: 3.63 215: 3.25 216: 3.78 217: 3.72 218: 3.21 219: 3.56 220: 3.98 221: 3.67 222: 4.02 223: 4.24 224: 4.25 225: 4.32 226: 4.38 227: 4.66 228: 4.07 229: 3.70 230: 4.58 231: 4.62 232: 4.94 233: 4.88 234: 4.16 235: 4.71 236: 4.88 237: 5.17 238: 4.77 239: 5.18 240: 4.99 241: 4.84 242: 5.13 243: 3.30 244: 3.27 245: 3.24 246: 2.98 247: 2.99 248: 2.96 249: 1.88 250: 1.70 251: 1.89 252: 1.84 253: 1.73 254: 1.76 255: 1.83 256: 1.81 257: 1.84 258: 1.80 259: 1.95 260: 1.87 261: 1.85 262: 1.92 263: 1.83 264: 1.88 265: 1.76 266: 1.83 267: 1.94 268: 1.72 269: 1.79 270: 1.73 271: 1.70 272: 1.87 273: 1.85 274: 1.91 275: 1.92 276: 1.95 277: 1.64 278: 1.70 279: 1.65 280: 1.71 281: 1.92 282: 1.79 283: 1.67 284: 1.92 285: 1.93 286: 1.65 287: 1.68 288: 13.99 289: 1.75 290: 1.76 291: 1.77 292: 1.74 293: 1.72 294: 1.72 295: 1.72 296: 1.74 297: 1.76 298: 1.74 299: 1.62 300: 1.64 301: 1.78 302: 1.69 303: 1.69 304: 1.82 305: 1.88 306: 1.87 307: 1.92 308: 1.91 309: 1.94 310: 1.94 311: 1.86 312: 1.93 313: 1.92 314: 1.74 315: 1.95 316: 1.95 317: 1.79 318: 1.87 319: 1.92 320: 1.96 321: 1.54 322: 1.71 323: 1.73 324: 1.76 325: 1.73 326: 1.75 327: 1.66 328: 1.61 329: 1.57 330: 1.68 331: 1.59 332: 1.66 333: 1.68 334: 1.63 335: 1.59 336: 1.62 337: 1.57 338: 1.52 339: 1.58 340: 1.57 341: 1.54 342: 1.57 343: 1.55 344: 1.68 345: 1.55 346: 1.56 347: 1.78 348: 1.77 349: 1.95 350: 1.60 351: 1.76 352: 1.89 353: 1.92 354: 1.87 355: 1.90 356: 1.86 357: 1.88 358: 1.40 359: 1.42 360: 1.42 361: 1.33 362: 1.68 363: 1.69 IR intensities (km·mol⁻¹) 1: 0.40 2: 0.12 3: 0.40 4: 0.11 5: 0.33 6: 0.13 7: 0.04 8: 0.25 9: 0.13 10: 0.32 11: 0.01 12: 0.73 13: 0.21 14: 0.10 15: 0.23 16: 0.04 17: 0.31 18: 0.10 19: 0.37 20: 0.97 21: 0.63 22: 0.16 23: 1.08 24: 0.70 25: 4.37 26: 3.81 27: 0.32 28: 5.41 29: 4.58 30: 0.24 31: 0.79 32: 3.24 33: 1.03 34: 2.98 35: 1.03 36: 0.63 37: 1.36 38: 2.47 39: 0.39 40: 1.07 41: 2.99 42: 0.86 43: 0.72 44: 2.69 45: 0.20 46: 0.19 47: 15.50 48: 11.89 49: 4.80 50: 1.12 51: 19.83 52: 10.30 53: 4.89 54: 19.87 55: 13.22 56: 23.85 57: 6.37 58: 8.13 59: 5.65 60: 1.69 61: 4.81 62: 10.41 63: 6.38 64: 22.71 65: 2.25 66: 0.41 67: 1.16 68: 5.99 69: 7.71 70: 1.05 71: 1.14 72: 1.55 73: 4.25 74: 5.38 75: 1.48 76: 3.52 77: 2.70 78: 2.27 79: 1.51 80: 4.79 81: 1.02 82: 2.13 83: 1.85 84: 1.86 85: 0.65 86: 5.41 87: 3.82 88: 3.23 89: 29.48 90: 6.36 91: 30.18 92: 3.12 93: 2.05 94: 1.48 95: 0.48 96: 10.27 97: 0.16 98: 4.81 99: 7.35 100: 5.74 101: 8.16 102: 5.66 103: 5.91 104: 10.18 105: 29.14 106: 18.66 107: 0.11 108: 4.49 109: 5.21 110: 3.37 111: 4.74 112: 27.27 113: 13.70 114: 8.39 115: 0.31 116: 4.12 117: 14.73 118: 2.62 119: 0.28 120: 5.03 121: 0.39 122: 1.34 123: 1.55 124: 6.56 125: 4.65 126: 5.55 127: 0.23 128: 1.14 129: 5.14 130: 1.06 131: 3.18 132: 5.58 133: 4.32 134: 1.22 135: 1.96 136: 6.65 137: 17.78 138: 19.10 139: 27.76 140: 7.86 141: 2.81 142: 8.41 143: 22.20 144: 0.83 145: 2.53 146: 9.14 147: 2.36 148: 1.03 149: 3.83 150: 6.00 151: 11.32 152: 8.52 153: 0.23 154: 8.28 155: 10.83 156: 5.81 157: 6.95 158: 5.51 159: 18.23 160: 9.83 161: 12.68 162: 9.87 163: 34.11 164: 0.82 165: 8.57 166: 2.21 167: 7.53 168: 19.18 169: 5.18 170: 15.64 171: 0.29 172: 13.26 173: 36.67 174: 3.49 175: 3.40 176: 7.54 177: 21.63 178: 7.89 179: 35.52 180: 30.31 181: 4.76 182: 19.71 183: 29.46 184: 72.55 185: 99.96 186: 11.97 187: 17.76 188: 2.77 189: 2.22 190: 13.66 191: 51.92 192: 7.20 193: 7.38 194: 16.06 195: 11.24 196: 3.94 197: 3.14 198: 18.71 199: 1.79 200: 6.41 201: 19.16 202: 1.23 203: 7.39 204: 11.98 205: 10.69 206: 24.55 207: 2.69 208: 1.43 209: 14.71 210: 25.55 211: 17.14 212: 14.86 213: 23.47 214: 1.45 215: 5.93 216: 8.99 217: 10.16 218: 0.80 219: 0.42 220: 17.09 221: 5.80 222: 13.46 223: 16.66 224: 10.39 225: 9.47 226: 9.00 227: 5.01 228: 8.33 229: 2.94 230: 3.33 231: 5.66 232: 3.92 233: 5.83 234: 14.91 235: 2.00 236: 3.57 237: 1.09 238: 2.08 239: 0.60 240: 0.72 241: 3.05 242: 4.09 243: 1.19 244: 0.39 245: 0.03 246: 3.90 247: 0.73 248: 1.30 249: 1.59 250: 0.94 251: 2.03 252: 1.31 253: 1.45 254: 4.74 255: 2.34 256: 6.85 257: 2.12 258: 6.61 259: 0.61 260: 0.31 261: 0.27 262: 2.59 263: 1.44 264: 0.52 265: 3.09 266: 1.41 267: 2.48 268: 1.81 269: 3.01 270: 1.42 271: 2.13 272: 5.43 273: 6.24 274: 2.12 275: 1.54 276: 1.64 277: 6.96 278: 11.79 279: 0.68 280: 5.20 281: 1.01 282: 0.74 283: 19.23 284: 1.10 285: 0.61 286: 1.06 287: 8.86 288:****** 289:101.53 290:103.21 291:111.61 292: 78.67 293: 91.64 294: 82.42 295:204.10 296: 66.17 297: 75.65 298: 38.70 299:121.56 300:119.77 301: 31.75 302: 48.67 303: 80.18 304: 73.56 305: 26.52 306: 46.65 307: 29.25 308: 28.21 309: 5.90 310: 9.12 311: 3.35 312: 24.56 313: 25.44 314: 31.14 315: 5.72 316: 68.93 317: 48.28 318: 32.55 319: 40.68 320: 43.28 321: 60.49 322: 14.83 323: 55.57 324: 60.99 325: 75.35 326: 17.70 327:185.71 328: 42.10 329:110.96 330:106.75 331: 29.97 332: 99.52 333: 82.90 334:225.05 335: 76.10 336:242.88 337:136.55 338: 52.82 339:309.73 340: 75.81 341:127.93 342: 65.09 343:135.53 344: 24.38 345: 88.81 346:159.78 347: 78.41 348: 66.18 349: 85.79 350: 29.07 351: 28.14 352: 48.89 353: 63.91 354: 71.81 355: 82.78 356: 69.59 357: 16.43 358: 94.21 359:109.15 360: 12.18 361: 71.70 362: 17.27 363: 7.97 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: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 0.00 286: 0.00 287: 0.00 288: 0.00 289: 0.00 290: 0.00 291: 0.00 292: 0.00 293: 0.00 294: 0.00 295: 0.00 296: 0.00 297: 0.00 298: 0.00 299: 0.00 300: 0.00 301: 0.00 302: 0.00 303: 0.00 304: 0.00 305: 0.00 306: 0.00 307: 0.00 308: 0.00 309: 0.00 310: 0.00 311: 0.00 312: 0.00 313: 0.00 314: 0.00 315: 0.00 316: 0.00 317: 0.00 318: 0.00 319: 0.00 320: 0.00 321: 0.00 322: 0.00 323: 0.00 324: 0.00 325: 0.00 326: 0.00 327: 0.00 328: 0.00 329: 0.00 330: 0.00 331: 0.00 332: 0.00 333: 0.00 334: 0.00 335: 0.00 336: 0.00 337: 0.00 338: 0.00 339: 0.00 340: 0.00 341: 0.00 342: 0.00 343: 0.00 344: 0.00 345: 0.00 346: 0.00 347: 0.00 348: 0.00 349: 0.00 350: 0.00 351: 0.00 352: 0.00 353: 0.00 354: 0.00 355: 0.00 356: 0.00 357: 0.00 358: 0.00 359: 0.00 360: 0.00 361: 0.00 362: 0.00 363: 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 357 : : # 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 9.36 -2.42791 ( 0.12%) -1.55300 ( 99.88%) -1.55407 2 10.80 -2.34275 ( 0.22%) -1.51041 ( 99.78%) -1.51222 3 13.59 -2.20698 ( 0.54%) -1.44252 ( 99.46%) -1.44667 4 21.43 -1.93704 ( 3.27%) -1.30748 ( 96.73%) -1.32804 5 22.76 -1.90156 ( 4.11%) -1.28973 ( 95.89%) -1.31490 6 30.54 -1.72750 ( 12.22%) -1.20258 ( 87.78%) -1.26671 7 38.51 -1.59042 ( 26.03%) -1.13389 ( 73.97%) -1.25272 8 41.51 -1.54611 ( 32.21%) -1.11167 ( 67.79%) -1.25158 9 43.13 -1.52354 ( 35.63%) -1.10034 ( 64.37%) -1.25113 10 46.06 -1.48467 ( 41.87%) -1.08083 ( 58.13%) -1.24993 11 52.40 -1.40871 ( 54.67%) -1.04268 ( 45.33%) -1.24278 12 62.72 -1.30282 ( 71.23%) -0.98939 ( 28.77%) -1.21266 13 71.96 -1.22212 ( 81.10%) -0.94869 ( 18.90%) -1.17044 14 72.69 -1.21621 ( 81.71%) -0.94570 ( 18.29%) -1.16672 15 83.89 -1.13230 ( 88.79%) -0.90325 ( 11.21%) -1.10663 16 87.87 -1.10522 ( 90.51%) -0.88951 ( 9.49%) -1.08475 17 96.83 -1.04863 ( 93.36%) -0.86075 ( 6.64%) -1.03616 18 104.43 -1.00476 ( 95.01%) -0.83838 ( 4.99%) -0.99645 19 120.30 -0.92295 ( 97.10%) -0.79646 ( 2.90%) -0.91928 20 122.86 -0.91083 ( 97.33%) -0.79023 ( 2.67%) -0.90761 21 127.25 -0.89063 ( 97.67%) -0.77982 ( 2.33%) -0.88805 22 135.52 -0.85453 ( 98.18%) -0.76116 ( 1.82%) -0.85283 23 138.78 -0.84097 ( 98.34%) -0.75412 ( 1.66%) -0.83953 24 146.64 -0.80959 ( 98.67%) -0.73780 ( 1.33%) -0.80863 25 161.39 -0.75533 ( 99.09%) -0.70940 ( 0.91%) -0.75491 26 162.02 -0.75315 ( 99.10%) -0.70826 ( 0.90%) -0.75275 27 168.65 -0.73061 ( 99.23%) -0.69638 ( 0.77%) -0.73035 28 173.99 -0.71314 ( 99.32%) -0.68714 ( 0.68%) -0.71297 29 178.66 -0.69836 ( 99.39%) -0.67929 ( 0.61%) -0.69825 30 185.90 -0.67630 ( 99.48%) -0.66753 ( 0.52%) -0.67626 31 188.16 -0.66961 ( 99.50%) -0.66395 ( 0.50%) -0.66958 32 190.50 -0.66278 ( 99.53%) -0.66029 ( 0.47%) -0.66277 33 201.56 -0.63173 ( 99.62%) -0.64357 ( 0.38%) -0.63178 34 210.46 -0.60812 ( 99.68%) -0.63076 ( 0.32%) -0.60819 35 215.13 -0.59621 ( 99.71%) -0.62427 ( 0.29%) -0.59629 36 221.55 -0.58031 ( 99.74%) -0.61555 ( 0.26%) -0.58040 37 222.73 -0.57744 ( 99.75%) -0.61398 ( 0.25%) -0.57753 38 225.52 -0.57076 ( 99.76%) -0.61030 ( 0.24%) -0.57086 39 230.48 -0.55909 ( 99.78%) -0.60385 ( 0.22%) -0.55919 40 233.55 -0.55202 ( 99.79%) -0.59993 ( 0.21%) -0.55212 41 236.13 -0.54616 ( 99.80%) -0.59667 ( 0.20%) -0.54626 42 248.82 -0.51846 ( 99.84%) -0.58117 ( 0.16%) -0.51856 43 254.45 -0.50673 ( 99.85%) -0.57454 ( 0.15%) -0.50683 44 260.95 -0.49356 ( 99.87%) -0.56707 ( 0.13%) -0.49366 45 265.88 -0.48385 ( 99.88%) -0.56152 ( 0.12%) -0.48394 46 271.22 -0.47358 ( 99.88%) -0.55563 ( 0.12%) -0.47368 47 274.55 -0.46732 ( 99.89%) -0.55202 ( 0.11%) -0.46742 48 293.75 -0.43299 ( 99.92%) -0.53199 ( 0.08%) -0.43307 49 299.16 -0.42385 ( 99.92%) -0.52659 ( 0.08%) -0.42393 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.186E+24 30333.041 186.622 189.109 ROT 0.693E+08 888.752 2.981 38.859 INT 0.129E+32 31221.794 189.603 227.968 TR 0.188E+29 1481.254 4.968 45.598 TOT 32703.0475 194.5711 273.5661 1144.6004 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.521156E-01 0.114336E+01 0.129980E+00 0.101338E+01 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -140.624599387221 Eh :: ::.................................................:: :: total energy -141.637975825879 Eh :: :: zero point energy 1.091240875038 Eh :: :: G(RRHO) w/o ZPVE -0.077864436381 Eh :: :: G(RRHO) contrib. 1.013376438657 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -141.637975825879 Eh | | TOTAL ENTHALPY -140.494619327357 Eh | | TOTAL FREE ENERGY -140.624599387221 Eh | | GRADIENT NORM 0.000254790880 Eh/α | | HOMO-LUMO GAP 2.191208976845 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:50:29.772 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 49.859 sec * cpu-time: 0 d, 0 h, 6 min, 27.858 sec * ratio c/w: 7.779 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.111 sec * cpu-time: 0 d, 0 h, 0 min, 0.889 sec * ratio c/w: 7.982 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 6.976 sec * cpu-time: 0 d, 0 h, 0 min, 55.047 sec * ratio c/w: 7.891 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 42.572 sec * cpu-time: 0 d, 0 h, 5 min, 30.425 sec * ratio c/w: 7.762 speedup