----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 12:30:04.126 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 0 --ohess -- orca.xyz hostname : node315 coordinate file : orca.xyz omp threads : 12 molecular fragmentation (1/2 indicates fragments): 111111111111111121111111111111111111111111111111111111111111111111111111 111111111111111111111111111111111111111111111111111111111111111112 # atoms in fragment 1/2: 136 2 fragment masses (1/2) : 818.15 15.01 CMA distance (Bohr) : 2.326 constraining FC (au) : 0.0500 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 306 : : # atomic orbitals 305 : : # shells 193 : : # electrons 310 : : 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 -165.4788124 -0.165479E+03 0.419E+00 1.54 0.0 T 2 -165.0029019 0.475911E+00 0.402E+00 5.44 1.0 T 3 -166.8750829 -0.187218E+01 0.201E+00 1.63 1.0 T 4 -166.9058914 -0.308085E-01 0.176E+00 2.03 1.0 T 5 -166.9139841 -0.809268E-02 0.615E-01 2.05 1.0 T 6 -166.9181753 -0.419124E-02 0.449E-01 1.71 1.0 T 7 -166.9215031 -0.332774E-02 0.219E-01 1.77 1.0 T 8 -166.9217066 -0.203540E-03 0.714E-02 1.83 1.0 T 9 -166.9218094 -0.102756E-03 0.357E-02 1.81 1.0 T 10 -166.9218159 -0.652241E-05 0.309E-02 1.81 1.0 T 11 -166.9218452 -0.293374E-04 0.843E-03 1.82 1.0 T 12 -166.9218456 -0.349452E-06 0.569E-03 1.82 1.5 T 13 -166.9218459 -0.317232E-06 0.310E-03 1.82 2.7 T 14 -166.9218460 -0.946669E-07 0.920E-04 1.82 9.3 T 15 -166.9218460 -0.197335E-07 0.369E-04 1.82 23.1 T *** convergence criteria satisfied after 15 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6685149 -18.1912 ... ... ... ... 149 2.0000 -0.3424409 -9.3183 150 2.0000 -0.3396694 -9.2429 151 2.0000 -0.3392575 -9.2317 152 2.0000 -0.3263487 -8.8804 153 2.0000 -0.3218473 -8.7579 154 2.0000 -0.3160758 -8.6009 155 2.0000 -0.2799786 -7.6186 (HOMO) 156 -0.2130502 -5.7974 (LUMO) 157 -0.2073055 -5.6411 158 -0.1503394 -4.0909 159 -0.1400547 -3.8111 160 -0.0715702 -1.9475 ... ... ... 305 1.7482459 47.5722 ------------------------------------------------------------- HL-Gap 0.0669284 Eh 1.8212 eV Fermi-level -0.2465144 Eh -6.7080 eV SCC (total) 0 d, 0 h, 0 min, 0.396 sec SCC setup ... 0 min, 0.005 sec ( 1.300%) Dispersion ... 0 min, 0.006 sec ( 1.412%) classical contributions ... 0 min, 0.000 sec ( 0.100%) integral evaluation ... 0 min, 0.018 sec ( 4.517%) iterations ... 0 min, 0.264 sec ( 66.493%) molecular gradient ... 0 min, 0.102 sec ( 25.693%) printout ... 0 min, 0.002 sec ( 0.469%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -164.890498367269 Eh :: :: total w/o Gsasa/hb -164.846035941795 Eh :: :: gradient norm 0.100969619108 Eh/a0 :: :: HOMO-LUMO gap 1.821214289947 eV :: ::.................................................:: :: SCC energy -166.921846005219 Eh :: :: -> isotropic ES 0.134110848432 Eh :: :: -> anisotropic ES 0.041162211702 Eh :: :: -> anisotropic XC 0.111347292589 Eh :: :: -> dispersion -0.183896539478 Eh :: :: -> Gsolv -0.054280656218 Eh :: :: -> Gelec -0.009818230744 Eh :: :: -> Gsasa -0.048986305346 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.019647144427 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 414 : : ANC micro-cycles 20 : : degrees of freedom 408 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0068572986682735E-002 Lowest eigenvalues of input Hessian 0.010000 0.010040 0.010051 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010108 0.010163 0.010210 0.010269 0.010385 0.010521 0.010643 0.010681 0.010876 Highest eigenvalues 1.453373 1.458330 1.458611 1.465769 1.489547 1.492093 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -166.9218460 -0.166922E+03 0.222E-04 1.82 0.0 T 2 -166.9218460 0.155762E-08 0.470E-04 1.82 18.1 T 3 -166.9218460 -0.209178E-08 0.410E-05 1.82 207.6 T SCC iter. ... 0 min, 0.055 sec gradient ... 0 min, 0.101 sec * total energy : -164.8904984 Eh change -0.4191463E-08 Eh gradient norm : 0.1009694 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3782746 α lambda -0.1913059E-01 maximum displ.: 0.0868674 α in ANC's #44, #71, #64, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -167.0010772 -0.167001E+03 0.141E-01 1.79 0.0 T 2 -167.0000655 0.101172E-02 0.186E-01 1.85 1.0 T 3 -167.0012543 -0.118879E-02 0.102E-01 1.78 1.0 T 4 -167.0013427 -0.883823E-04 0.709E-02 1.78 1.0 T 5 -167.0014335 -0.908590E-04 0.245E-02 1.80 1.0 T 6 -167.0014632 -0.297035E-04 0.788E-03 1.79 1.1 T 7 -167.0014638 -0.548033E-06 0.499E-03 1.79 1.7 T 8 -167.0014642 -0.400446E-06 0.251E-03 1.79 3.4 T 9 -167.0014643 -0.101320E-06 0.908E-04 1.79 9.4 T 10 -167.0014643 -0.103186E-07 0.317E-04 1.79 26.9 T SCC iter. ... 0 min, 0.173 sec gradient ... 0 min, 0.101 sec * total energy : -164.9029148 Eh change -0.1241641E-01 Eh gradient norm : 0.0311878 Eh/α predicted -0.1093411E-01 ( -11.94%) displ. norm : 0.3616109 α lambda -0.4889812E-02 maximum displ.: 0.1351596 α in ANC's #44, #64, #71, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -167.0451690 -0.167045E+03 0.954E-02 1.80 0.0 T 2 -167.0449241 0.244900E-03 0.173E-01 1.76 1.0 T 3 -167.0453078 -0.383722E-03 0.372E-02 1.78 1.0 T 4 -167.0453040 0.376395E-05 0.389E-02 1.78 1.0 T 5 -167.0452931 0.109118E-04 0.262E-02 1.79 1.0 T 6 -167.0453155 -0.223888E-04 0.874E-03 1.78 1.0 T 7 -167.0453162 -0.724350E-06 0.499E-03 1.78 1.7 T 8 -167.0453170 -0.769546E-06 0.907E-04 1.78 9.4 T 9 -167.0453170 0.137737E-07 0.488E-04 1.78 17.4 T SCC iter. ... 0 min, 0.155 sec gradient ... 0 min, 0.101 sec * total energy : -164.9059334 Eh change -0.3018634E-02 Eh gradient norm : 0.0093131 Eh/α predicted -0.2764611E-02 ( -8.42%) displ. norm : 0.2940290 α lambda -0.1193496E-02 maximum displ.: 0.1047742 α in ANC's #44, #9, #14, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -167.0531250 -0.167053E+03 0.465E-02 1.79 0.0 T 2 -167.0530875 0.375455E-04 0.811E-02 1.78 1.0 T 3 -167.0531437 -0.561844E-04 0.176E-02 1.79 1.0 T 4 -167.0531353 0.838827E-05 0.197E-02 1.78 1.0 T 5 -167.0531454 -0.101219E-04 0.441E-03 1.78 1.9 T 6 -167.0531459 -0.519462E-06 0.161E-03 1.78 5.3 T 7 -167.0531459 0.715136E-08 0.169E-03 1.78 5.0 T 8 -167.0531460 -0.447495E-07 0.562E-04 1.78 15.2 T 9 -167.0531460 -0.128244E-08 0.230E-04 1.78 37.0 T SCC iter. ... 0 min, 0.156 sec gradient ... 0 min, 0.101 sec * total energy : -164.9067704 Eh change -0.8370314E-03 Eh gradient norm : 0.0067462 Eh/α predicted -0.6483991E-03 ( -22.54%) displ. norm : 0.3450884 α lambda -0.8027859E-03 maximum displ.: 0.1347758 α in ANC's #9, #14, #44, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -167.0528768 -0.167053E+03 0.463E-02 1.80 0.0 T 2 -167.0527598 0.117013E-03 0.883E-02 1.77 1.0 T 3 -167.0529068 -0.146976E-03 0.180E-02 1.79 1.0 T 4 -167.0529056 0.117763E-05 0.201E-02 1.79 1.0 T 5 -167.0529073 -0.171641E-05 0.579E-03 1.79 1.5 T 6 -167.0529083 -0.974696E-06 0.203E-03 1.79 4.2 T 7 -167.0529084 -0.997194E-07 0.119E-03 1.79 7.1 T 8 -167.0529084 -0.503488E-08 0.606E-04 1.79 14.1 T 9 -167.0529084 -0.614779E-08 0.243E-04 1.79 35.1 T SCC iter. ... 0 min, 0.157 sec gradient ... 0 min, 0.101 sec * total energy : -164.9073208 Eh change -0.5503674E-03 Eh gradient norm : 0.0058531 Eh/α predicted -0.4491993E-03 ( -18.38%) displ. norm : 0.3238454 α lambda -0.4712627E-03 maximum displ.: 0.1383786 α in ANC's #9, #14, #12, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -167.0498550 -0.167050E+03 0.292E-02 1.80 0.0 T 2 -167.0498180 0.370224E-04 0.349E-02 1.79 1.0 T 3 -167.0498573 -0.392773E-04 0.214E-02 1.80 1.0 T 4 -167.0498603 -0.303207E-05 0.150E-02 1.80 1.0 T 5 -167.0498660 -0.571768E-05 0.330E-03 1.79 2.6 T 6 -167.0498666 -0.544360E-06 0.123E-03 1.79 6.9 T 7 -167.0498666 -0.107941E-07 0.837E-04 1.80 10.2 T 8 -167.0498666 -0.518023E-08 0.254E-04 1.80 33.6 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.101 sec * total energy : -164.9076597 Eh change -0.3389182E-03 Eh gradient norm : 0.0050615 Eh/α predicted -0.2603441E-03 ( -23.18%) displ. norm : 0.3336125 α lambda -0.3706481E-03 maximum displ.: 0.1523680 α in ANC's #9, #14, #7, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -167.0486562 -0.167049E+03 0.264E-02 1.81 0.0 T 2 -167.0486524 0.379616E-05 0.206E-02 1.80 1.0 T 3 -167.0486491 0.333141E-05 0.173E-02 1.81 1.0 T 4 -167.0486518 -0.274094E-05 0.168E-02 1.80 1.0 T 5 -167.0486613 -0.944995E-05 0.275E-03 1.81 3.1 T 6 -167.0486615 -0.167524E-06 0.977E-04 1.80 8.7 T 7 -167.0486615 -0.259484E-07 0.929E-04 1.81 9.2 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.101 sec * total energy : -164.9079367 Eh change -0.2769791E-03 Eh gradient norm : 0.0044442 Eh/α predicted -0.2059516E-03 ( -25.64%) displ. norm : 0.3541118 α lambda -0.3247912E-03 maximum displ.: 0.1612122 α in ANC's #9, #7, #12, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -167.0490512 -0.167049E+03 0.291E-02 1.82 0.0 T 2 -167.0490403 0.109028E-04 0.281E-02 1.81 1.0 T 3 -167.0490506 -0.103750E-04 0.157E-02 1.82 1.0 T 4 -167.0490410 0.960782E-05 0.224E-02 1.81 1.0 T 5 -167.0490576 -0.166020E-04 0.302E-03 1.81 2.8 T 6 -167.0490578 -0.148143E-06 0.160E-03 1.81 5.3 T 7 -167.0490579 -0.982911E-07 0.822E-04 1.81 10.4 T 8 -167.0490579 -0.156377E-07 0.353E-04 1.81 24.1 T SCC iter. ... 0 min, 0.139 sec gradient ... 0 min, 0.101 sec * total energy : -164.9081795 Eh change -0.2427433E-03 Eh gradient norm : 0.0044247 Eh/α predicted -0.1827619E-03 ( -24.71%) displ. norm : 0.3422873 α lambda -0.2608328E-03 maximum displ.: 0.1620150 α in ANC's #9, #7, #2, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -167.0511542 -0.167051E+03 0.261E-02 1.82 0.0 T 2 -167.0511518 0.244712E-05 0.337E-02 1.82 1.0 T 3 -167.0511574 -0.564966E-05 0.123E-02 1.82 1.0 T 4 -167.0511566 0.808228E-06 0.513E-03 1.83 1.7 T 5 -167.0511574 -0.751523E-06 0.308E-03 1.82 2.8 T 6 -167.0511578 -0.422086E-06 0.120E-03 1.82 7.1 T 7 -167.0511578 0.109749E-07 0.112E-03 1.82 7.6 T 8 -167.0511578 -0.362740E-07 0.372E-04 1.82 22.9 T 9 -167.0511578 -0.610555E-09 0.237E-04 1.82 36.0 T SCC iter. ... 0 min, 0.157 sec gradient ... 0 min, 0.101 sec * total energy : -164.9083723 Eh change -0.1928862E-03 Eh gradient norm : 0.0038512 Eh/α predicted -0.1457021E-03 ( -24.46%) displ. norm : 0.3107209 α lambda -0.1917962E-03 maximum displ.: 0.1481286 α in ANC's #9, #7, #2, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -167.0531522 -0.167053E+03 0.221E-02 1.83 0.0 T 2 -167.0531464 0.575900E-05 0.211E-02 1.83 1.0 T 3 -167.0531509 -0.445420E-05 0.130E-02 1.83 1.0 T 4 -167.0531496 0.123316E-05 0.161E-02 1.83 1.0 T 5 -167.0531551 -0.543143E-05 0.235E-03 1.83 3.6 T 6 -167.0531550 0.434086E-07 0.179E-03 1.83 4.8 T 7 -167.0531552 -0.131650E-06 0.755E-04 1.83 11.3 T 8 -167.0531552 -0.557364E-08 0.299E-04 1.83 28.5 T SCC iter. ... 0 min, 0.139 sec gradient ... 0 min, 0.101 sec * total energy : -164.9085126 Eh change -0.1402602E-03 Eh gradient norm : 0.0030056 Eh/α predicted -0.1051670E-03 ( -25.02%) displ. norm : 0.2704211 α lambda -0.1385400E-03 maximum displ.: 0.1353324 α in ANC's #9, #7, #2, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -167.0543876 -0.167054E+03 0.174E-02 1.83 0.0 T 2 -167.0543862 0.141209E-05 0.180E-02 1.83 1.0 T 3 -167.0543881 -0.193639E-05 0.998E-03 1.84 1.0 T 4 -167.0543877 0.440277E-06 0.948E-03 1.83 1.0 T 5 -167.0543889 -0.117379E-05 0.163E-03 1.84 5.2 T 6 -167.0543889 -0.467247E-07 0.796E-04 1.83 10.7 T 7 -167.0543889 -0.250084E-07 0.411E-04 1.84 20.7 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.101 sec * total energy : -164.9086148 Eh change -0.1022004E-03 Eh gradient norm : 0.0025398 Eh/α predicted -0.7433596E-04 ( -27.26%) displ. norm : 0.2481811 α lambda -0.1127125E-03 maximum displ.: 0.1219068 α in ANC's #9, #7, #2, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -167.0546395 -0.167055E+03 0.151E-02 1.83 0.0 T 2 -167.0546376 0.191322E-05 0.164E-02 1.83 1.0 T 3 -167.0546397 -0.211114E-05 0.922E-03 1.83 1.0 T 4 -167.0546396 0.549956E-07 0.937E-03 1.83 1.0 T 5 -167.0546405 -0.913282E-06 0.154E-03 1.83 5.5 T 6 -167.0546406 -0.517426E-07 0.536E-04 1.83 15.9 T 7 -167.0546406 -0.541161E-08 0.424E-04 1.83 20.1 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.101 sec * total energy : -164.9087001 Eh change -0.8528423E-04 Eh gradient norm : 0.0025532 Eh/α predicted -0.5982943E-04 ( -29.85%) displ. norm : 0.2553134 α lambda -0.1061321E-03 maximum displ.: 0.1238735 α in ANC's #9, #2, #7, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -167.0540194 -0.167054E+03 0.158E-02 1.83 0.0 T 2 -167.0540171 0.234870E-05 0.193E-02 1.83 1.0 T 3 -167.0540201 -0.302957E-05 0.881E-03 1.83 1.0 T 4 -167.0540198 0.303291E-06 0.897E-03 1.83 1.0 T 5 -167.0540207 -0.862908E-06 0.173E-03 1.83 4.9 T 6 -167.0540207 -0.521157E-07 0.557E-04 1.83 15.3 T 7 -167.0540207 -0.152934E-08 0.590E-04 1.83 14.4 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.101 sec * total energy : -164.9087818 Eh change -0.8170116E-04 Eh gradient norm : 0.0025563 Eh/α predicted -0.5652576E-04 ( -30.81%) displ. norm : 0.2834174 α lambda -0.1065462E-03 maximum displ.: 0.1305519 α in ANC's #9, #2, #7, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -167.0530390 -0.167053E+03 0.168E-02 1.82 0.0 T 2 -167.0530384 0.638613E-06 0.197E-02 1.82 1.0 T 3 -167.0530400 -0.161402E-05 0.871E-03 1.82 1.0 T 4 -167.0530401 -0.609448E-07 0.221E-03 1.82 3.9 T 5 -167.0530401 -0.936736E-07 0.282E-03 1.82 3.0 T 6 -167.0530402 -0.545134E-07 0.407E-04 1.82 20.9 T 7 -167.0530402 0.356843E-08 0.527E-04 1.82 16.2 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.101 sec * total energy : -164.9088649 Eh change -0.8314567E-04 Eh gradient norm : 0.0023822 Eh/α predicted -0.5755359E-04 ( -30.78%) displ. norm : 0.3234423 α lambda -0.1097268E-03 maximum displ.: 0.1444401 α in ANC's #2, #9, #7, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -167.0520997 -0.167052E+03 0.187E-02 1.82 0.0 T 2 -167.0520987 0.975747E-06 0.216E-02 1.81 1.0 T 3 -167.0521009 -0.212069E-05 0.981E-03 1.81 1.0 T 4 -167.0521006 0.206406E-06 0.552E-03 1.81 1.5 T 5 -167.0521011 -0.497736E-06 0.188E-03 1.81 4.5 T 6 -167.0521012 -0.568504E-07 0.457E-04 1.81 18.6 T 7 -167.0521012 0.119168E-07 0.810E-04 1.81 10.5 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.101 sec * total energy : -164.9089504 Eh change -0.8544531E-04 Eh gradient norm : 0.0024271 Eh/α predicted -0.6060399E-04 ( -29.07%) displ. norm : 0.3471416 α lambda -0.1074467E-03 maximum displ.: 0.1593081 α in ANC's #2, #9, #4, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -167.0517884 -0.167052E+03 0.205E-02 1.81 0.0 T 2 -167.0517869 0.144274E-05 0.269E-02 1.81 1.0 T 3 -167.0517898 -0.289604E-05 0.993E-03 1.81 1.0 T 4 -167.0517893 0.503406E-06 0.549E-03 1.81 1.5 T 5 -167.0517899 -0.566189E-06 0.262E-03 1.81 3.2 T 6 -167.0517901 -0.182092E-06 0.631E-04 1.81 13.5 T 7 -167.0517901 -0.933994E-09 0.730E-04 1.81 11.7 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.101 sec * total energy : -164.9090342 Eh change -0.8378078E-04 Eh gradient norm : 0.0024498 Eh/α predicted -0.6020083E-04 ( -28.14%) displ. norm : 0.3415585 α lambda -0.9875818E-04 maximum displ.: 0.1624179 α in ANC's #2, #9, #4, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -167.0521581 -0.167052E+03 0.214E-02 1.81 0.0 T 2 -167.0521565 0.156021E-05 0.277E-02 1.81 1.0 T 3 -167.0521595 -0.296587E-05 0.100E-02 1.81 1.0 T 4 -167.0521594 0.620934E-07 0.549E-03 1.81 1.6 T 5 -167.0521597 -0.247244E-06 0.157E-03 1.81 5.4 T 6 -167.0521597 -0.310037E-07 0.389E-04 1.81 21.9 T 7 -167.0521597 0.200331E-07 0.593E-04 1.81 14.4 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.101 sec * total energy : -164.9091104 Eh change -0.7625938E-04 Eh gradient norm : 0.0022468 Eh/α predicted -0.5514266E-04 ( -27.69%) displ. norm : 0.3140859 α lambda -0.8380636E-04 maximum displ.: 0.1544585 α in ANC's #2, #4, #9, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -167.0529235 -0.167053E+03 0.209E-02 1.81 0.0 T 2 -167.0529217 0.177737E-05 0.281E-02 1.81 1.0 T 3 -167.0529248 -0.305015E-05 0.937E-03 1.81 1.0 T 4 -167.0529247 0.685501E-07 0.601E-03 1.81 1.4 T 5 -167.0529249 -0.222980E-06 0.117E-03 1.81 7.3 T 6 -167.0529250 -0.198146E-07 0.414E-04 1.81 20.5 T 7 -167.0529250 0.118566E-07 0.463E-04 1.81 18.4 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.101 sec * total energy : -164.9091751 Eh change -0.6468975E-04 Eh gradient norm : 0.0018665 Eh/α predicted -0.4604055E-04 ( -28.83%) displ. norm : 0.4433515 α lambda -0.7352092E-04 maximum displ.: 0.2236772 α in ANC's #2, #4, #9, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -167.0537622 -0.167054E+03 0.296E-02 1.82 0.0 T 2 -167.0537546 0.762598E-05 0.363E-02 1.81 1.0 T 3 -167.0537643 -0.970713E-05 0.151E-02 1.82 1.0 T 4 -167.0537624 0.193447E-05 0.175E-02 1.82 1.0 T 5 -167.0537657 -0.332631E-05 0.276E-03 1.82 3.1 T 6 -167.0537657 -0.653633E-07 0.155E-03 1.82 5.5 T 7 -167.0537659 -0.118939E-06 0.510E-04 1.82 16.7 T 8 -167.0537659 -0.177442E-08 0.249E-04 1.82 34.2 T SCC iter. ... 0 min, 0.138 sec gradient ... 0 min, 0.101 sec * total energy : -164.9092511 Eh change -0.7594438E-04 Eh gradient norm : 0.0020327 Eh/α predicted -0.3997449E-04 ( -47.36%) displ. norm : 0.2089870 α lambda -0.5126197E-04 maximum displ.: 0.1062831 α in ANC's #2, #4, #5, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -167.0539205 -0.167054E+03 0.127E-02 1.82 0.0 T 2 -167.0539188 0.170243E-05 0.133E-02 1.82 1.0 T 3 -167.0539204 -0.156380E-05 0.809E-03 1.82 1.1 T 4 -167.0539207 -0.285462E-06 0.809E-03 1.82 1.1 T 5 -167.0539212 -0.474691E-06 0.171E-03 1.82 5.0 T 6 -167.0539212 -0.700018E-07 0.584E-04 1.82 14.6 T 7 -167.0539212 -0.165029E-07 0.341E-04 1.82 25.0 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.101 sec * total energy : -164.9092959 Eh change -0.4483027E-04 Eh gradient norm : 0.0018446 Eh/α predicted -0.2675345E-04 ( -40.32%) displ. norm : 0.5369160 α lambda -0.9620054E-04 maximum displ.: 0.2670316 α in ANC's #2, #4, #5, ... * RMSD in coord.: 0.4113277 α energy gain -0.1879751E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9713578337610412E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010024 0.010034 0.010088 0.010116 0.010215 0.010234 0.010437 0.010628 0.010634 0.010718 0.010796 Highest eigenvalues 1.486492 1.492378 1.508561 1.514139 1.524832 1.535370 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -167.0535905 -0.167054E+03 0.330E-02 1.83 0.0 T 2 -167.0535677 0.227354E-04 0.333E-02 1.81 1.0 T 3 -167.0535831 -0.153280E-04 0.268E-02 1.83 1.0 T 4 -167.0535951 -0.119832E-04 0.191E-02 1.82 1.0 T 5 -167.0535967 -0.161517E-05 0.649E-03 1.82 1.3 T 6 -167.0535979 -0.124604E-05 0.124E-03 1.82 6.8 T 7 -167.0535980 -0.571962E-07 0.892E-04 1.82 9.5 T 8 -167.0535980 -0.255076E-07 0.280E-04 1.82 30.4 T SCC iter. ... 0 min, 0.138 sec gradient ... 0 min, 0.101 sec * total energy : -164.9093837 Eh change -0.8778920E-04 Eh gradient norm : 0.0020619 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0338318 α lambda -0.4415289E-05 maximum displ.: 0.0152811 α in ANC's #2, #1, #14, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -167.0539063 -0.167054E+03 0.404E-03 1.82 0.0 T 2 -167.0539059 0.376881E-06 0.533E-03 1.82 1.6 T 3 -167.0539064 -0.481674E-06 0.248E-03 1.82 3.4 T 4 -167.0539065 -0.452323E-07 0.210E-03 1.82 4.0 T 5 -167.0539065 -0.146020E-07 0.725E-04 1.82 11.7 T 6 -167.0539065 -0.871378E-08 0.208E-04 1.82 40.9 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.101 sec * total energy : -164.9094024 Eh change -0.1869531E-04 Eh gradient norm : 0.0010200 Eh/α predicted -0.1098861E-04 ( -41.22%) displ. norm : 0.1760842 α lambda -0.5190742E-04 maximum displ.: 0.0827076 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -167.0541194 -0.167054E+03 0.183E-02 1.82 0.0 T 2 -167.0541178 0.157577E-05 0.245E-02 1.82 1.0 T 3 -167.0541211 -0.330061E-05 0.850E-03 1.82 1.0 T 4 -167.0541208 0.283940E-06 0.656E-03 1.82 1.3 T 5 -167.0541213 -0.471962E-06 0.254E-03 1.81 3.3 T 6 -167.0541214 -0.953109E-07 0.679E-04 1.81 12.5 T 7 -167.0541214 -0.598732E-09 0.662E-04 1.81 12.9 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.101 sec * total energy : -164.9094382 Eh change -0.3580595E-04 Eh gradient norm : 0.0027778 Eh/α predicted -0.2631212E-04 ( -26.51%) displ. norm : 0.0395073 α lambda -0.1577110E-04 maximum displ.: 0.0218787 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -167.0539084 -0.167054E+03 0.337E-03 1.81 0.0 T 2 -167.0539084 0.206453E-07 0.401E-03 1.81 2.1 T 3 -167.0539085 -0.567427E-07 0.186E-03 1.81 4.6 T 4 -167.0539085 0.116057E-07 0.771E-04 1.81 11.0 T 5 -167.0539085 -0.141223E-07 0.535E-04 1.81 15.9 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.101 sec * total energy : -164.9094520 Eh change -0.1381868E-04 Eh gradient norm : 0.0020649 Eh/α predicted -0.7898507E-05 ( -42.84%) displ. norm : 0.1541590 α lambda -0.5363710E-04 maximum displ.: 0.0831474 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -167.0534179 -0.167053E+03 0.117E-02 1.82 0.0 T 2 -167.0534174 0.482326E-06 0.156E-02 1.81 1.0 T 3 -167.0534186 -0.126226E-05 0.613E-03 1.82 1.4 T 4 -167.0534185 0.164065E-06 0.414E-03 1.82 2.1 T 5 -167.0534186 -0.151787E-06 0.246E-03 1.82 3.5 T 6 -167.0534188 -0.156114E-06 0.469E-04 1.82 18.1 T 7 -167.0534188 -0.148890E-08 0.368E-04 1.82 23.2 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.101 sec * total energy : -164.9094884 Eh change -0.3644515E-04 Eh gradient norm : 0.0012539 Eh/α predicted -0.2745634E-04 ( -24.66%) displ. norm : 0.2254321 α lambda -0.2674488E-04 maximum displ.: 0.1249672 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -167.0532294 -0.167053E+03 0.149E-02 1.82 0.0 T 2 -167.0532286 0.726612E-06 0.191E-02 1.81 1.0 T 3 -167.0532301 -0.147519E-05 0.778E-03 1.82 1.1 T 4 -167.0532299 0.196529E-06 0.488E-03 1.82 1.7 T 5 -167.0532301 -0.179186E-06 0.263E-03 1.82 3.2 T 6 -167.0532303 -0.166791E-06 0.477E-04 1.82 17.9 T 7 -167.0532303 -0.251660E-08 0.419E-04 1.82 20.3 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.101 sec * total energy : -164.9095160 Eh change -0.2757382E-04 Eh gradient norm : 0.0024797 Eh/α predicted -0.1367460E-04 ( -50.41%) displ. norm : 0.1487038 α lambda 0.3930154E-05 maximum displ.: 0.0824121 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -167.0529301 -0.167053E+03 0.981E-03 1.82 0.0 T 2 -167.0529298 0.317122E-06 0.125E-02 1.81 1.0 T 3 -167.0529304 -0.640116E-06 0.516E-03 1.82 1.7 T 4 -167.0529303 0.854250E-07 0.326E-03 1.82 2.6 T 5 -167.0529304 -0.781713E-07 0.175E-03 1.82 4.9 T 6 -167.0529305 -0.748014E-07 0.315E-04 1.82 27.0 T 7 -167.0529305 -0.111234E-08 0.276E-04 1.82 30.9 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.101 sec * total energy : -164.9095201 Eh change -0.4094043E-05 Eh gradient norm : 0.0035021 Eh/α predicted 0.2007402E-05 (-149.03%) displ. norm : 0.0628123 α lambda -0.2285994E-04 maximum displ.: 0.0368852 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -167.0534032 -0.167053E+03 0.468E-03 1.82 0.0 T 2 -167.0534031 0.138956E-06 0.551E-03 1.82 1.5 T 3 -167.0534033 -0.191143E-06 0.271E-03 1.82 3.1 T 4 -167.0534032 0.480953E-07 0.199E-03 1.82 4.3 T 5 -167.0534033 -0.944366E-07 0.379E-04 1.82 22.4 T 6 -167.0534033 -0.273667E-08 0.170E-04 1.82 50.0 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.101 sec * total energy : -164.9095399 Eh change -0.1981336E-04 Eh gradient norm : 0.0024646 Eh/α predicted -0.1147658E-04 ( -42.08%) displ. norm : 0.1478854 α lambda -0.5233844E-04 maximum displ.: 0.0885025 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -167.0545447 -0.167055E+03 0.106E-02 1.82 0.0 T 2 -167.0545445 0.168306E-06 0.109E-02 1.82 1.0 T 3 -167.0545450 -0.538587E-06 0.648E-03 1.82 1.3 T 4 -167.0545448 0.188918E-06 0.336E-03 1.82 2.5 T 5 -167.0545452 -0.360769E-06 0.156E-03 1.82 5.5 T 6 -167.0545453 -0.828013E-07 0.427E-04 1.82 19.9 T 7 -167.0545453 -0.216488E-08 0.260E-04 1.82 32.7 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.101 sec * total energy : -164.9095733 Eh change -0.3339299E-04 Eh gradient norm : 0.0009346 Eh/α predicted -0.2676488E-04 ( -19.85%) displ. norm : 0.2015828 α lambda -0.1730631E-04 maximum displ.: 0.1241078 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -167.0544334 -0.167054E+03 0.114E-02 1.82 0.0 T 2 -167.0544333 0.116412E-06 0.101E-02 1.82 1.0 T 3 -167.0544336 -0.304919E-06 0.752E-03 1.82 1.1 T 4 -167.0544338 -0.209988E-06 0.314E-03 1.82 2.7 T 5 -167.0544338 -0.628973E-07 0.158E-03 1.82 5.4 T 6 -167.0544339 -0.297865E-07 0.251E-04 1.82 33.9 T 7 -167.0544339 0.562321E-08 0.345E-04 1.82 24.6 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.101 sec * total energy : -164.9095930 Eh change -0.1965029E-04 Eh gradient norm : 0.0016278 Eh/α predicted -0.8811910E-05 ( -55.16%) displ. norm : 0.1300289 α lambda -0.1406563E-04 maximum displ.: 0.0845801 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -167.0541495 -0.167054E+03 0.721E-03 1.82 0.0 T 2 -167.0541491 0.379187E-06 0.642E-03 1.82 1.3 T 3 -167.0541491 0.121690E-07 0.623E-03 1.82 1.4 T 4 -167.0541496 -0.571481E-06 0.332E-03 1.82 2.6 T 5 -167.0541497 -0.629961E-07 0.119E-03 1.82 7.1 T 6 -167.0541497 -0.292133E-07 0.243E-04 1.82 35.1 T 7 -167.0541497 -0.693746E-09 0.209E-04 1.82 40.8 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.101 sec * total energy : -164.9096108 Eh change -0.1783908E-04 Eh gradient norm : 0.0008147 Eh/α predicted -0.7087039E-05 ( -60.27%) displ. norm : 0.1288850 α lambda -0.1423862E-04 maximum displ.: 0.0874205 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -167.0540125 -0.167054E+03 0.758E-03 1.82 0.0 T 2 -167.0540119 0.609353E-06 0.670E-03 1.82 1.3 T 3 -167.0540118 0.106221E-06 0.688E-03 1.82 1.2 T 4 -167.0540128 -0.933700E-06 0.341E-03 1.82 2.5 T 5 -167.0540128 -0.807301E-07 0.107E-03 1.82 8.0 T 6 -167.0540129 -0.109932E-07 0.281E-04 1.82 30.3 T 7 -167.0540129 -0.750902E-10 0.246E-04 1.82 34.6 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.101 sec * total energy : -164.9096285 Eh change -0.1771359E-04 Eh gradient norm : 0.0004446 Eh/α predicted -0.7172965E-05 ( -59.51%) displ. norm : 0.1300495 α lambda -0.1271748E-04 maximum displ.: 0.0891649 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -167.0539702 -0.167054E+03 0.769E-03 1.82 0.0 T 2 -167.0539699 0.311629E-06 0.682E-03 1.82 1.2 T 3 -167.0539699 -0.354808E-07 0.579E-03 1.82 1.5 T 4 -167.0539702 -0.327498E-06 0.415E-03 1.82 2.1 T 5 -167.0539704 -0.138629E-06 0.891E-04 1.82 9.5 T 6 -167.0539704 -0.787870E-08 0.268E-04 1.82 31.8 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.101 sec * total energy : -164.9096447 Eh change -0.1615549E-04 Eh gradient norm : 0.0007057 Eh/α predicted -0.6407791E-05 ( -60.34%) displ. norm : 0.1345221 α lambda -0.1285331E-04 maximum displ.: 0.0919592 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -167.0539108 -0.167054E+03 0.745E-03 1.82 0.0 T 2 -167.0539103 0.518691E-06 0.631E-03 1.82 1.3 T 3 -167.0539101 0.165796E-06 0.586E-03 1.82 1.5 T 4 -167.0539109 -0.725395E-06 0.476E-03 1.82 1.8 T 5 -167.0539111 -0.180050E-06 0.862E-04 1.82 9.9 T 6 -167.0539111 -0.713345E-08 0.278E-04 1.82 30.6 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.101 sec * total energy : -164.9096615 Eh change -0.1687290E-04 Eh gradient norm : 0.0008694 Eh/α predicted -0.6481005E-05 ( -61.59%) displ. norm : 0.1641145 α lambda -0.1591904E-04 maximum displ.: 0.1105012 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -167.0539927 -0.167054E+03 0.899E-03 1.82 0.0 T 2 -167.0539925 0.203286E-06 0.910E-03 1.82 1.0 T 3 -167.0539928 -0.310684E-06 0.519E-03 1.82 1.6 T 4 -167.0539928 -0.475674E-07 0.276E-03 1.82 3.1 T 5 -167.0539929 -0.502374E-07 0.725E-04 1.82 11.7 T 6 -167.0539929 -0.401755E-08 0.216E-04 1.82 39.5 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.101 sec * total energy : -164.9096828 Eh change -0.2127282E-04 Eh gradient norm : 0.0008024 Eh/α predicted -0.8057033E-05 ( -62.13%) displ. norm : 0.2181597 α lambda -0.2057451E-04 maximum displ.: 0.1464183 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -167.0539906 -0.167054E+03 0.117E-02 1.82 0.0 T 2 -167.0539898 0.740011E-06 0.114E-02 1.82 1.0 T 3 -167.0539906 -0.797522E-06 0.677E-03 1.82 1.3 T 4 -167.0539904 0.234567E-06 0.663E-03 1.82 1.3 T 5 -167.0539911 -0.683688E-06 0.153E-03 1.82 5.6 T 6 -167.0539911 -0.401907E-07 0.336E-04 1.82 25.3 T 7 -167.0539911 0.115750E-08 0.352E-04 1.82 24.2 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.101 sec * total energy : -164.9097102 Eh change -0.2742578E-04 Eh gradient norm : 0.0006112 Eh/α predicted -0.1050646E-04 ( -61.69%) displ. norm : 0.2668517 α lambda -0.2341036E-04 maximum displ.: 0.1797330 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -167.0538744 -0.167054E+03 0.141E-02 1.82 0.0 T 2 -167.0538739 0.529127E-06 0.141E-02 1.81 1.0 T 3 -167.0538748 -0.953253E-06 0.785E-03 1.82 1.1 T 4 -167.0538748 -0.141893E-07 0.474E-03 1.82 1.8 T 5 -167.0538751 -0.251659E-06 0.179E-03 1.82 4.8 T 6 -167.0538751 -0.461854E-07 0.335E-04 1.82 25.4 T 7 -167.0538751 0.117304E-07 0.471E-04 1.82 18.1 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.101 sec * total energy : -164.9097411 Eh change -0.3085987E-04 Eh gradient norm : 0.0005380 Eh/α predicted -0.1207729E-04 ( -60.86%) displ. norm : 0.3009273 α lambda -0.2457824E-04 maximum displ.: 0.2035770 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -167.0538592 -0.167054E+03 0.159E-02 1.82 0.0 T 2 -167.0538579 0.120778E-05 0.150E-02 1.81 1.0 T 3 -167.0538592 -0.128255E-05 0.945E-03 1.82 1.0 T 4 -167.0538589 0.304717E-06 0.915E-03 1.81 1.0 T 5 -167.0538602 -0.127619E-05 0.221E-03 1.81 3.8 T 6 -167.0538603 -0.699237E-07 0.432E-04 1.81 19.7 T 7 -167.0538603 0.101083E-07 0.514E-04 1.81 16.5 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.101 sec * total energy : -164.9097736 Eh change -0.3254950E-04 Eh gradient norm : 0.0006067 Eh/α predicted -0.1278889E-04 ( -60.71%) displ. norm : 0.3347166 α lambda -0.2663681E-04 maximum displ.: 0.2267525 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -167.0537082 -0.167054E+03 0.175E-02 1.81 0.0 T 2 -167.0537063 0.195550E-05 0.161E-02 1.81 1.0 T 3 -167.0537078 -0.148588E-05 0.106E-02 1.81 1.0 T 4 -167.0537072 0.558655E-06 0.114E-02 1.81 1.0 T 5 -167.0537096 -0.235016E-05 0.219E-03 1.81 3.9 T 6 -167.0537096 -0.646694E-07 0.480E-04 1.81 17.8 T 7 -167.0537096 0.771411E-08 0.521E-04 1.81 16.3 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.101 sec * total energy : -164.9098089 Eh change -0.3522255E-04 Eh gradient norm : 0.0007220 Eh/α predicted -0.1398318E-04 ( -60.30%) displ. norm : 0.3862541 α lambda -0.3006541E-04 maximum displ.: 0.2616091 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -167.0535390 -0.167054E+03 0.199E-02 1.81 0.0 T 2 -167.0535363 0.271036E-05 0.172E-02 1.81 1.0 T 3 -167.0535369 -0.671503E-06 0.130E-02 1.81 1.0 T 4 -167.0535375 -0.577360E-06 0.137E-02 1.81 1.0 T 5 -167.0535406 -0.311836E-05 0.232E-03 1.81 3.7 T 6 -167.0535407 -0.514116E-07 0.620E-04 1.81 13.7 T 7 -167.0535407 0.427067E-08 0.573E-04 1.81 14.9 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.101 sec * total energy : -164.9098491 Eh change -0.4020160E-04 Eh gradient norm : 0.0007585 Eh/α predicted -0.1603084E-04 ( -60.12%) displ. norm : 0.4901726 α lambda -0.3716735E-04 maximum displ.: 0.3315051 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -167.0534062 -0.167053E+03 0.255E-02 1.81 0.0 T 2 -167.0533976 0.863733E-05 0.211E-02 1.81 1.0 T 3 -167.0533951 0.247940E-05 0.188E-02 1.82 1.0 T 4 -167.0534056 -0.104946E-04 0.183E-02 1.81 1.0 T 5 -167.0534097 -0.411583E-05 0.312E-03 1.81 2.7 T 6 -167.0534098 -0.884509E-07 0.836E-04 1.81 10.2 T 7 -167.0534098 -0.483794E-08 0.616E-04 1.81 13.8 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.101 sec * total energy : -164.9098969 Eh change -0.4786671E-04 Eh gradient norm : 0.0008206 Eh/α predicted -0.2056979E-04 ( -57.03%) displ. norm : 0.5758613 α lambda -0.3939932E-04 maximum displ.: 0.3886277 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -167.0529313 -0.167053E+03 0.295E-02 1.82 0.0 T 2 -167.0529252 0.611793E-05 0.236E-02 1.81 1.0 T 3 -167.0529218 0.335735E-05 0.192E-02 1.82 1.0 T 4 -167.0529226 -0.799767E-06 0.223E-02 1.81 1.0 T 5 -167.0529346 -0.119588E-04 0.280E-03 1.81 3.0 T 6 -167.0529346 -0.413873E-07 0.116E-03 1.81 7.3 T 7 -167.0529346 -0.189487E-07 0.657E-04 1.81 13.0 T 8 -167.0529346 -0.207705E-07 0.185E-04 1.81 46.1 T SCC iter. ... 0 min, 0.138 sec gradient ... 0 min, 0.101 sec * total energy : -164.9099451 Eh change -0.4812182E-04 Eh gradient norm : 0.0009857 Eh/α predicted -0.2260608E-04 ( -53.02%) displ. norm : 0.6188224 α lambda -0.3695749E-04 maximum displ.: 0.4177203 α in ANC's #2, #1, #4, ... * RMSD in coord.: 0.3906189 α energy gain -0.6491805E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9919918560717833E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010041 0.010055 0.010115 0.010140 0.010205 0.010254 0.010435 0.010584 0.010628 0.010696 0.010817 Highest eigenvalues 1.485589 1.491833 1.507200 1.512834 1.521795 1.530447 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -167.0529985 -0.167053E+03 0.317E-02 1.82 0.0 T 2 -167.0529831 0.154618E-04 0.242E-02 1.81 1.0 T 3 -167.0529613 0.218077E-04 0.259E-02 1.82 1.0 T 4 -167.0529997 -0.383963E-04 0.224E-02 1.81 1.0 T 5 -167.0530043 -0.466011E-05 0.377E-03 1.81 2.3 T 6 -167.0530045 -0.137276E-06 0.119E-03 1.81 7.1 T 7 -167.0530045 -0.181185E-07 0.985E-04 1.81 8.6 T 8 -167.0530045 -0.947165E-08 0.247E-04 1.81 34.5 T SCC iter. ... 0 min, 0.139 sec gradient ... 0 min, 0.101 sec * total energy : -164.9099882 Eh change -0.4308913E-04 Eh gradient norm : 0.0010731 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0363103 α lambda -0.1075171E-04 maximum displ.: 0.0121642 α in ANC's #28, #17, #2, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -167.0545976 -0.167055E+03 0.483E-03 1.81 0.0 T 2 -167.0545964 0.112780E-05 0.695E-03 1.82 1.2 T 3 -167.0545978 -0.136393E-05 0.307E-03 1.81 2.8 T 4 -167.0545978 -0.135996E-07 0.239E-03 1.81 3.6 T 5 -167.0545979 -0.824352E-07 0.754E-04 1.81 11.3 T 6 -167.0545979 -0.661589E-08 0.258E-04 1.81 32.9 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.101 sec * total energy : -164.9100002 Eh change -0.1206460E-04 Eh gradient norm : 0.0004996 Eh/α predicted -0.5404889E-05 ( -55.20%) displ. norm : 0.1042251 α lambda -0.1896503E-04 maximum displ.: 0.0347674 α in ANC's #17, #28, #2, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -167.0561354 -0.167056E+03 0.104E-02 1.81 0.0 T 2 -167.0561353 0.729623E-07 0.135E-02 1.81 1.0 T 3 -167.0561360 -0.667381E-06 0.508E-03 1.81 1.7 T 4 -167.0561360 0.371781E-07 0.232E-03 1.81 3.7 T 5 -167.0561360 -0.768161E-07 0.212E-03 1.81 4.0 T 6 -167.0561361 -0.346502E-07 0.234E-04 1.81 36.3 T 7 -167.0561361 0.399788E-08 0.332E-04 1.81 25.7 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.101 sec * total energy : -164.9100188 Eh change -0.1863053E-04 Eh gradient norm : 0.0011409 Eh/α predicted -0.9529341E-05 ( -48.85%) displ. norm : 0.1102876 α lambda -0.1296507E-04 maximum displ.: 0.0378533 α in ANC's #2, #28, #17, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -167.0553293 -0.167055E+03 0.986E-03 1.81 0.0 T 2 -167.0553285 0.755317E-06 0.129E-02 1.82 1.0 T 3 -167.0553297 -0.119058E-05 0.527E-03 1.81 1.6 T 4 -167.0553296 0.654742E-07 0.460E-03 1.81 1.9 T 5 -167.0553298 -0.197137E-06 0.166E-03 1.81 5.1 T 6 -167.0553299 -0.458364E-07 0.355E-04 1.81 24.0 T 7 -167.0553299 -0.202397E-08 0.322E-04 1.81 26.5 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.101 sec * total energy : -164.9100304 Eh change -0.1156989E-04 Eh gradient norm : 0.0009125 Eh/α predicted -0.6517873E-05 ( -43.67%) displ. norm : 0.0920451 α lambda -0.8911272E-05 maximum displ.: 0.0377511 α in ANC's #2, #17, #21, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -167.0544881 -0.167054E+03 0.773E-03 1.81 0.0 T 2 -167.0544880 0.172006E-06 0.964E-03 1.82 1.0 T 3 -167.0544884 -0.478722E-06 0.396E-03 1.81 2.2 T 4 -167.0544884 0.522350E-07 0.292E-03 1.81 2.9 T 5 -167.0544885 -0.948435E-07 0.129E-03 1.81 6.6 T 6 -167.0544885 -0.255845E-07 0.229E-04 1.81 37.1 T 7 -167.0544885 0.127639E-08 0.294E-04 1.81 28.9 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.101 sec * total energy : -164.9100388 Eh change -0.8427120E-05 Eh gradient norm : 0.0005584 Eh/α predicted -0.4477190E-05 ( -46.87%) displ. norm : 0.0981374 α lambda -0.9320105E-05 maximum displ.: 0.0441616 α in ANC's #2, #4, #6, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -167.0539437 -0.167054E+03 0.746E-03 1.81 0.0 T 2 -167.0539433 0.407223E-06 0.840E-03 1.81 1.0 T 3 -167.0539438 -0.517971E-06 0.468E-03 1.82 1.8 T 4 -167.0539439 -0.296763E-07 0.342E-03 1.81 2.5 T 5 -167.0539440 -0.135613E-06 0.103E-03 1.82 8.2 T 6 -167.0539440 -0.221316E-07 0.249E-04 1.81 34.2 T 7 -167.0539440 -0.546322E-09 0.281E-04 1.81 30.3 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.101 sec * total energy : -164.9100490 Eh change -0.1013812E-04 Eh gradient norm : 0.0007207 Eh/α predicted -0.4680656E-05 ( -53.83%) displ. norm : 0.1373003 α lambda -0.1168446E-04 maximum displ.: 0.0646350 α in ANC's #2, #4, #7, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -167.0534311 -0.167053E+03 0.924E-03 1.82 0.0 T 2 -167.0534307 0.411170E-06 0.106E-02 1.82 1.0 T 3 -167.0534313 -0.625349E-06 0.493E-03 1.82 1.7 T 4 -167.0534312 0.458331E-07 0.368E-03 1.82 2.3 T 5 -167.0534314 -0.140857E-06 0.995E-04 1.82 8.6 T 6 -167.0534314 -0.157271E-07 0.264E-04 1.82 32.2 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.101 sec * total energy : -164.9100616 Eh change -0.1260469E-04 Eh gradient norm : 0.0010302 Eh/α predicted -0.5891908E-05 ( -53.26%) displ. norm : 0.1316425 α lambda -0.9124466E-05 maximum displ.: 0.0642096 α in ANC's #2, #4, #7, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -167.0538765 -0.167054E+03 0.823E-03 1.82 0.0 T 2 -167.0538763 0.174721E-06 0.810E-03 1.82 1.1 T 3 -167.0538766 -0.234282E-06 0.533E-03 1.82 1.6 T 4 -167.0538767 -0.982084E-07 0.134E-03 1.82 6.3 T 5 -167.0538767 -0.222071E-07 0.792E-04 1.82 10.8 T 6 -167.0538767 -0.660336E-08 0.205E-04 1.82 41.6 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.101 sec * total energy : -164.9100716 Eh change -0.9968900E-05 Eh gradient norm : 0.0007581 Eh/α predicted -0.4601716E-05 ( -53.84%) displ. norm : 0.1327944 α lambda -0.8307202E-05 maximum displ.: 0.0678659 α in ANC's #2, #4, #7, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -167.0546350 -0.167055E+03 0.785E-03 1.82 0.0 T 2 -167.0546350 0.422416E-07 0.638E-03 1.82 1.3 T 3 -167.0546349 0.343490E-07 0.613E-03 1.82 1.4 T 4 -167.0546351 -0.188210E-06 0.100E-03 1.82 8.5 T 5 -167.0546351 -0.131100E-07 0.623E-04 1.82 13.7 T 6 -167.0546351 -0.396872E-08 0.209E-04 1.82 40.8 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.101 sec * total energy : -164.9100806 Eh change -0.9064815E-05 Eh gradient norm : 0.0004059 Eh/α predicted -0.4186708E-05 ( -53.81%) displ. norm : 0.1381283 α lambda -0.8191299E-05 maximum displ.: 0.0720629 α in ANC's #2, #4, #7, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -167.0551944 -0.167055E+03 0.810E-03 1.82 0.0 T 2 -167.0551942 0.236225E-06 0.663E-03 1.81 1.3 T 3 -167.0551939 0.252773E-06 0.682E-03 1.82 1.2 T 4 -167.0551945 -0.560240E-06 0.379E-03 1.81 2.2 T 5 -167.0551946 -0.940871E-07 0.691E-04 1.81 12.3 T 6 -167.0551946 -0.292957E-08 0.333E-04 1.81 25.6 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.101 sec * total energy : -164.9100899 Eh change -0.9264324E-05 Eh gradient norm : 0.0005995 Eh/α predicted -0.4133871E-05 ( -55.38%) displ. norm : 0.1663834 α lambda -0.8985442E-05 maximum displ.: 0.0892453 α in ANC's #2, #4, #3, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -167.0553598 -0.167055E+03 0.957E-03 1.81 0.0 T 2 -167.0553591 0.731195E-06 0.787E-03 1.81 1.1 T 3 -167.0553585 0.593898E-06 0.787E-03 1.82 1.1 T 4 -167.0553599 -0.140797E-05 0.602E-03 1.81 1.4 T 5 -167.0553602 -0.249999E-06 0.104E-03 1.81 8.2 T 6 -167.0553602 -0.108895E-07 0.351E-04 1.81 24.2 T 7 -167.0553602 -0.181777E-08 0.243E-04 1.81 35.1 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.101 sec * total energy : -164.9101000 Eh change -0.1008631E-04 Eh gradient norm : 0.0007607 Eh/α predicted -0.4548350E-05 ( -54.91%) displ. norm : 0.1451787 α lambda -0.7500819E-05 maximum displ.: 0.0799816 α in ANC's #2, #4, #3, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -167.0551543 -0.167055E+03 0.801E-03 1.81 0.0 T 2 -167.0551538 0.484438E-06 0.581E-03 1.81 1.5 T 3 -167.0551522 0.156559E-05 0.655E-03 1.82 1.3 T 4 -167.0551541 -0.189454E-05 0.570E-03 1.81 1.5 T 5 -167.0551545 -0.412854E-06 0.753E-04 1.81 11.3 T 6 -167.0551545 -0.327944E-08 0.258E-04 1.81 33.0 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.101 sec * total energy : -164.9101087 Eh change -0.8746528E-05 Eh gradient norm : 0.0005376 Eh/α predicted -0.3788911E-05 ( -56.68%) displ. norm : 0.1406713 α lambda -0.7754844E-05 maximum displ.: 0.0788413 α in ANC's #2, #4, #3, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -167.0547788 -0.167055E+03 0.798E-03 1.81 0.0 T 2 -167.0547773 0.148739E-05 0.683E-03 1.81 1.2 T 3 -167.0547770 0.344234E-06 0.718E-03 1.81 1.2 T 4 -167.0547792 -0.220529E-05 0.486E-03 1.81 1.8 T 5 -167.0547793 -0.993817E-07 0.111E-03 1.81 7.7 T 6 -167.0547793 -0.864861E-08 0.352E-04 1.81 24.2 T 7 -167.0547793 -0.533322E-08 0.220E-04 1.81 38.7 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.101 sec * total energy : -164.9101182 Eh change -0.9461534E-05 Eh gradient norm : 0.0003491 Eh/α predicted -0.3912660E-05 ( -58.65%) displ. norm : 0.1662891 α lambda -0.9866163E-05 maximum displ.: 0.0922918 α in ANC's #2, #3, #4, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -167.0543661 -0.167054E+03 0.942E-03 1.81 0.0 T 2 -167.0543653 0.754472E-06 0.847E-03 1.81 1.0 T 3 -167.0543656 -0.286962E-06 0.639E-03 1.81 1.3 T 4 -167.0543660 -0.348938E-06 0.650E-03 1.81 1.3 T 5 -167.0543665 -0.494635E-06 0.103E-03 1.81 8.3 T 6 -167.0543665 -0.255216E-08 0.490E-04 1.81 17.4 T 7 -167.0543665 -0.161762E-07 0.205E-04 1.81 41.6 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.101 sec * total energy : -164.9101303 Eh change -0.1207465E-04 Eh gradient norm : 0.0006247 Eh/α predicted -0.4998176E-05 ( -58.61%) displ. norm : 0.2271011 α lambda -0.1277391E-04 maximum displ.: 0.1258275 α in ANC's #2, #3, #9, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -167.0539606 -0.167054E+03 0.133E-02 1.81 0.0 T 2 -167.0539579 0.268569E-05 0.132E-02 1.81 1.0 T 3 -167.0539598 -0.190788E-05 0.944E-03 1.82 1.0 T 4 -167.0539611 -0.130673E-05 0.858E-03 1.81 1.0 T 5 -167.0539615 -0.448152E-06 0.192E-03 1.81 4.4 T 6 -167.0539616 -0.287532E-07 0.697E-04 1.81 12.2 T 7 -167.0539616 -0.362087E-07 0.290E-04 1.81 29.4 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.101 sec * total energy : -164.9101454 Eh change -0.1515898E-04 Eh gradient norm : 0.0009205 Eh/α predicted -0.6536744E-05 ( -56.88%) displ. norm : 0.2587453 α lambda -0.1330406E-04 maximum displ.: 0.1447030 α in ANC's #2, #3, #9, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -167.0538508 -0.167054E+03 0.148E-02 1.81 0.0 T 2 -167.0538501 0.704288E-06 0.131E-02 1.81 1.0 T 3 -167.0538506 -0.496343E-06 0.955E-03 1.82 1.0 T 4 -167.0538507 -0.138649E-06 0.809E-03 1.81 1.1 T 5 -167.0538515 -0.796890E-06 0.152E-03 1.81 5.6 T 6 -167.0538515 -0.172496E-07 0.515E-04 1.81 16.5 T 7 -167.0538515 -0.631414E-08 0.436E-04 1.81 19.5 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.101 sec * total energy : -164.9101607 Eh change -0.1533284E-04 Eh gradient norm : 0.0009223 Eh/α predicted -0.6851570E-05 ( -55.31%) displ. norm : 0.2483693 α lambda -0.1184401E-04 maximum displ.: 0.1419698 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -167.0540616 -0.167054E+03 0.143E-02 1.81 0.0 T 2 -167.0540604 0.118002E-05 0.133E-02 1.81 1.0 T 3 -167.0540613 -0.843870E-06 0.938E-03 1.81 1.0 T 4 -167.0540616 -0.317812E-06 0.876E-03 1.81 1.0 T 5 -167.0540624 -0.790555E-06 0.182E-03 1.81 4.7 T 6 -167.0540624 -0.384161E-07 0.575E-04 1.81 14.8 T 7 -167.0540625 -0.161321E-07 0.349E-04 1.81 24.4 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.101 sec * total energy : -164.9101744 Eh change -0.1370144E-04 Eh gradient norm : 0.0007008 Eh/α predicted -0.6085929E-05 ( -55.58%) displ. norm : 0.2284591 α lambda -0.1076831E-04 maximum displ.: 0.1332826 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -167.0545245 -0.167055E+03 0.126E-02 1.81 0.0 T 2 -167.0545245 -0.621337E-07 0.972E-03 1.81 1.0 T 3 -167.0545244 0.145700E-06 0.953E-03 1.81 1.0 T 4 -167.0545249 -0.488294E-06 0.336E-03 1.81 2.5 T 5 -167.0545250 -0.856917E-07 0.176E-03 1.81 4.8 T 6 -167.0545250 -0.368733E-07 0.263E-04 1.81 32.3 T 7 -167.0545250 0.127585E-07 0.439E-04 1.81 19.4 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.101 sec * total energy : -164.9101870 Eh change -0.1257196E-04 Eh gradient norm : 0.0004292 Eh/α predicted -0.5511766E-05 ( -56.16%) displ. norm : 0.2240362 α lambda -0.9933386E-05 maximum displ.: 0.1321273 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -167.0548839 -0.167055E+03 0.124E-02 1.81 0.0 T 2 -167.0548839 -0.135090E-07 0.974E-03 1.81 1.0 T 3 -167.0548838 0.887263E-07 0.931E-03 1.81 1.0 T 4 -167.0548842 -0.402436E-06 0.265E-03 1.81 3.2 T 5 -167.0548843 -0.498306E-07 0.131E-03 1.81 6.5 T 6 -167.0548843 -0.198213E-07 0.271E-04 1.81 31.4 T 7 -167.0548843 0.764160E-08 0.365E-04 1.81 23.3 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.101 sec * total energy : -164.9101987 Eh change -0.1169881E-04 Eh gradient norm : 0.0004618 Eh/α predicted -0.5079543E-05 ( -56.58%) displ. norm : 0.2182909 α lambda -0.9006732E-05 maximum displ.: 0.1295516 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -167.0549214 -0.167055E+03 0.121E-02 1.81 0.0 T 2 -167.0549214 -0.910194E-08 0.852E-03 1.81 1.0 T 3 -167.0549206 0.819411E-06 0.109E-02 1.81 1.0 T 4 -167.0549216 -0.105369E-05 0.335E-03 1.81 2.5 T 5 -167.0549217 -0.564248E-07 0.125E-03 1.81 6.8 T 6 -167.0549217 -0.244441E-07 0.331E-04 1.81 25.7 T 7 -167.0549217 0.856949E-08 0.422E-04 1.81 20.2 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.101 sec * total energy : -164.9102097 Eh change -0.1100212E-04 Eh gradient norm : 0.0005132 Eh/α predicted -0.4602170E-05 ( -58.17%) displ. norm : 0.2097886 α lambda -0.8928571E-05 maximum displ.: 0.1256703 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -167.0549385 -0.167055E+03 0.119E-02 1.81 0.0 T 2 -167.0549386 -0.240784E-07 0.835E-03 1.81 1.0 T 3 -167.0549380 0.540247E-06 0.104E-02 1.81 1.0 T 4 -167.0549387 -0.708152E-06 0.283E-03 1.81 3.0 T 5 -167.0549388 -0.489782E-07 0.817E-04 1.81 10.4 T 6 -167.0549388 -0.487569E-08 0.359E-04 1.81 23.7 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.101 sec * total energy : -164.9102211 Eh change -0.1137900E-04 Eh gradient norm : 0.0004165 Eh/α predicted -0.4556557E-05 ( -59.96%) displ. norm : 0.2384631 α lambda -0.1043157E-04 maximum displ.: 0.1433724 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -167.0546551 -0.167055E+03 0.137E-02 1.81 0.0 T 2 -167.0546547 0.367140E-06 0.915E-03 1.81 1.0 T 3 -167.0546495 0.515131E-05 0.137E-02 1.81 1.0 T 4 -167.0546553 -0.570651E-05 0.593E-03 1.81 1.4 T 5 -167.0546555 -0.207923E-06 0.106E-03 1.81 8.1 T 6 -167.0546555 -0.546513E-08 0.544E-04 1.81 15.6 T 7 -167.0546555 0.209883E-08 0.345E-04 1.81 24.7 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.101 sec * total energy : -164.9102347 Eh change -0.1360984E-04 Eh gradient norm : 0.0003631 Eh/α predicted -0.5350556E-05 ( -60.69%) displ. norm : 0.3223628 α lambda -0.1400379E-04 maximum displ.: 0.1934425 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -167.0542162 -0.167054E+03 0.187E-02 1.81 0.0 T 2 -167.0542159 0.354499E-06 0.121E-02 1.80 1.0 T 3 -167.0542071 0.879878E-05 0.174E-02 1.81 1.0 T 4 -167.0542164 -0.934204E-05 0.776E-03 1.81 1.1 T 5 -167.0542169 -0.467287E-06 0.154E-03 1.81 5.5 T 6 -167.0542169 -0.146209E-07 0.762E-04 1.81 11.2 T 7 -167.0542169 0.936097E-09 0.460E-04 1.81 18.5 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.101 sec * total energy : -164.9102527 Eh change -0.1795425E-04 Eh gradient norm : 0.0005692 Eh/α predicted -0.7327347E-05 ( -59.19%) displ. norm : 0.4284398 α lambda -0.1734259E-04 maximum displ.: 0.2556947 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -167.0534380 -0.167053E+03 0.247E-02 1.81 0.0 T 2 -167.0534370 0.104983E-05 0.163E-02 1.80 1.0 T 3 -167.0534217 0.152964E-04 0.227E-02 1.81 1.0 T 4 -167.0534382 -0.165396E-04 0.115E-02 1.80 1.0 T 5 -167.0534393 -0.103383E-05 0.231E-03 1.81 3.7 T 6 -167.0534393 -0.389573E-07 0.106E-03 1.80 8.0 T 7 -167.0534393 -0.141713E-07 0.626E-04 1.81 13.6 T 8 -167.0534393 -0.295299E-07 0.167E-04 1.80 50.9 T SCC iter. ... 0 min, 0.138 sec gradient ... 0 min, 0.101 sec * total energy : -164.9102734 Eh change -0.2072883E-04 Eh gradient norm : 0.0010679 Eh/α predicted -0.9382077E-05 ( -54.74%) displ. norm : 0.4109650 α lambda -0.1621539E-04 maximum displ.: 0.2434475 α in ANC's #2, #1, #3, ... * RMSD in coord.: 0.3480083 α energy gain -0.3283292E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0001019194533408E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010041 0.010057 0.010107 0.010154 0.010198 0.010262 0.010407 0.010486 0.010607 0.010683 0.010783 Highest eigenvalues 1.487524 1.492104 1.509298 1.514735 1.526582 1.532553 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -167.0534096 -0.167053E+03 0.237E-02 1.81 0.0 T 2 -167.0534083 0.126382E-05 0.164E-02 1.80 1.0 T 3 -167.0533989 0.943552E-05 0.204E-02 1.81 1.0 T 4 -167.0534094 -0.105144E-04 0.122E-02 1.80 1.0 T 5 -167.0534108 -0.143303E-05 0.240E-03 1.81 3.5 T 6 -167.0534109 -0.431710E-07 0.106E-03 1.80 8.1 T 7 -167.0534109 -0.278341E-07 0.603E-04 1.80 14.1 T 8 -167.0534109 -0.213799E-07 0.165E-04 1.80 51.7 T SCC iter. ... 0 min, 0.138 sec gradient ... 0 min, 0.101 sec * total energy : -164.9102918 Eh change -0.1842422E-04 Eh gradient norm : 0.0011311 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0305800 α lambda -0.8308927E-05 maximum displ.: 0.0140327 α in ANC's #4, #1, #11, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -167.0550201 -0.167055E+03 0.414E-03 1.80 0.0 T 2 -167.0550198 0.276959E-06 0.561E-03 1.81 1.5 T 3 -167.0550202 -0.360169E-06 0.237E-03 1.80 3.6 T 4 -167.0550202 -0.239178E-07 0.171E-03 1.81 5.0 T 5 -167.0550203 -0.244351E-07 0.484E-04 1.80 17.6 T 6 -167.0550203 -0.349877E-08 0.187E-04 1.81 45.6 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.101 sec * total energy : -164.9103008 Eh change -0.8981023E-05 Eh gradient norm : 0.0004548 Eh/α predicted -0.4171388E-05 ( -53.55%) displ. norm : 0.0695875 α lambda -0.1051573E-04 maximum displ.: 0.0298446 α in ANC's #4, #1, #17, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -167.0561228 -0.167056E+03 0.735E-03 1.81 0.0 T 2 -167.0561222 0.591095E-06 0.890E-03 1.80 1.0 T 3 -167.0561231 -0.876567E-06 0.433E-03 1.81 2.0 T 4 -167.0561233 -0.130975E-06 0.361E-03 1.81 2.4 T 5 -167.0561233 -0.608515E-07 0.139E-03 1.81 6.1 T 6 -167.0561233 -0.184133E-07 0.453E-04 1.81 18.8 T 7 -167.0561233 -0.938846E-08 0.188E-04 1.81 45.4 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.101 sec * total energy : -164.9103110 Eh change -0.1018834E-04 Eh gradient norm : 0.0008950 Eh/α predicted -0.5270374E-05 ( -48.27%) displ. norm : 0.0691883 α lambda 0.1571802E-05 maximum displ.: 0.0296518 α in ANC's #4, #1, #17, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -167.0571779 -0.167057E+03 0.736E-03 1.81 0.0 T 2 -167.0571773 0.639397E-06 0.902E-03 1.80 1.0 T 3 -167.0571782 -0.934022E-06 0.434E-03 1.81 2.0 T 4 -167.0571784 -0.137383E-06 0.358E-03 1.81 2.4 T 5 -167.0571784 -0.557847E-07 0.140E-03 1.81 6.1 T 6 -167.0571784 -0.178016E-07 0.457E-04 1.81 18.6 T 7 -167.0571785 -0.982504E-08 0.187E-04 1.81 45.5 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.101 sec * total energy : -164.9103100 Eh change 0.9743547E-06 Eh gradient norm : 0.0018921 Eh/α predicted 0.7874889E-06 ( -19.18%) displ. norm : 0.0228818 α lambda -0.8930675E-05 maximum displ.: 0.0101924 α in ANC's #4, #1, #21, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -167.0556900 -0.167056E+03 0.459E-03 1.81 0.0 T 2 -167.0556898 0.271412E-06 0.690E-03 1.81 1.2 T 3 -167.0556902 -0.420244E-06 0.218E-03 1.81 3.9 T 4 -167.0556902 0.116505E-07 0.168E-03 1.81 5.1 T 5 -167.0556902 -0.799292E-08 0.991E-04 1.81 8.6 T 6 -167.0556902 -0.298580E-07 0.296E-04 1.81 28.8 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.101 sec * total energy : -164.9103174 Eh change -0.7428449E-05 Eh gradient norm : 0.0009011 Eh/α predicted -0.4466922E-05 ( -39.87%) displ. norm : 0.0301106 α lambda -0.5436246E-05 maximum displ.: 0.0130241 α in ANC's #1, #4, #25, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -167.0544921 -0.167054E+03 0.334E-03 1.81 0.0 T 2 -167.0544921 0.385937E-07 0.408E-03 1.81 2.1 T 3 -167.0544922 -0.967150E-07 0.194E-03 1.81 4.4 T 4 -167.0544922 0.236722E-08 0.117E-03 1.81 7.3 T 5 -167.0544922 -0.803294E-08 0.683E-04 1.81 12.5 T 6 -167.0544922 -0.138879E-07 0.200E-04 1.81 42.5 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.101 sec * total energy : -164.9103223 Eh change -0.4843536E-05 Eh gradient norm : 0.0005797 Eh/α predicted -0.2721677E-05 ( -43.81%) displ. norm : 0.0650824 α lambda -0.5137822E-05 maximum displ.: 0.0340651 α in ANC's #4, #1, #5, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 72 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0198239 Eh -12.4397 kcal/mol total RMSD : 0.9898150 a0 0.5238 Å total power (kW/mol): -0.7228844 (step) -2.6453 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 19.676 sec optimizer setup ... 0 min, 0.001 sec ( 0.008%) model hessian ... 0 min, 1.385 sec ( 7.041%) ANC generation ... 0 min, 0.075 sec ( 0.382%) coordinate transformation ... 0 min, 0.007 sec ( 0.038%) single point calculation ... 0 min, 18.045 sec ( 91.712%) optimization log ... 0 min, 0.048 sec ( 0.244%) hessian update ... 0 min, 0.010 sec ( 0.053%) rational function ... 0 min, 0.034 sec ( 0.172%) ================ final structure: ================ 138 xtb: 6.5.1 (b24c23e) N -3.08211137741933 -3.60593888356502 2.66305729798057 C -3.11366352749778 -4.49109229661881 1.51632793424671 C -2.54555113449381 -5.86951470342294 1.87426696693878 N -3.23346849031765 -6.38351549900035 3.04340147447046 C -4.48573059809269 -7.05564217463483 2.75552497971198 C -5.49914639890221 -6.67750841184432 3.84181789116849 N -5.67975133021766 -5.23431153859700 3.88817884976008 Mo -3.93000352828853 -4.33780599782785 4.29079520143778 N -2.67586580374653 -5.26566882516104 5.50010259869717 C -1.66919933641466 -6.07264797690448 4.85035550250509 C -2.36642992659597 -7.10565446392300 3.95669814409476 H -1.02022413619772 -6.60419776757613 5.54730468797421 H -1.01749841219117 -5.44050468448207 4.22337853335232 H -2.96865581286579 -7.74723125102052 4.60608648060860 H -1.63573248243828 -7.73426257961118 3.42168531026392 H -6.43665208718414 -7.20718147680748 3.64019327748734 H -5.12488423434817 -7.06529847207242 4.80871801833407 H -4.86681780533911 -6.70924062453921 1.79185848079756 H -4.36338746837751 -8.14999696656288 2.70525786167100 H -2.54752925115243 -4.09846117673991 0.67155898663964 H -4.14774649043864 -4.62280366373222 1.15221137930738 H -1.48338020066781 -5.75716075009773 2.11146755015324 H -2.63063781482059 -6.55181165195383 1.01252469014949 C -1.40182322179871 -0.76257293175132 -3.22279630595666 C -1.84742097490814 -0.64691496916590 -1.77020292387691 C -2.56867920077841 -1.92452732412720 -1.31277534954064 N -3.07434314928452 -1.94904691740977 0.04644184522602 C -4.13576223614372 -0.99948226729457 0.31059407557918 C -4.76584793915162 -1.32462804099218 1.66051598363990 C -3.71961213538384 -1.24075753845330 2.76376507328578 C -2.57578976965390 -2.23616873541478 2.47738715723245 C -1.44729891062696 -2.05392690116537 3.53713419839039 C -0.94634517193287 -0.61239037635156 3.76651398838672 C 0.56984899609985 -0.72504301636429 3.93009910773091 C 0.93145628729896 -1.84721536758752 2.96463832603284 C -0.17100780581315 -2.87198745813992 3.22608966531230 C -2.04493637438977 -1.88282834568493 1.06804770021899 C -10.10994912168626 0.61854894185478 3.95113408337588 C -9.84558341011785 -0.76500164636252 4.53463411561379 C -8.47207320492108 -1.29048206024978 4.11523169846445 N -8.28877813969574 -2.68962943044238 4.45767104825643 C -8.28465081033229 -2.90203398657907 5.89934474081878 C -7.57323331128532 -4.20620853993443 6.25153400439915 C -7.82135287647476 -5.23246369692221 5.15449547784311 C -7.08171535976980 -4.78883324240734 3.86496945741882 C -7.84253551303785 -5.34794414714185 2.61939418542179 C -9.28104253372204 -4.81171616230917 2.47233582723517 C -9.49499300376701 -4.65035582455682 0.96811257861619 C -8.13566401076937 -4.16754833644927 0.47635544182250 C -7.14669156205355 -5.01254989122428 1.28226517960518 C -7.09510347438271 -3.24644020387635 3.82910435264923 C -0.59515941646935 -10.38223794460986 9.04543688319095 C -1.35118249234685 -9.06098688083317 8.97868312658071 C -1.92849246414694 -8.82400637910295 7.57368511840046 N -2.72758825714724 -7.62866410236101 7.39089216271591 C -4.06112902284415 -7.70822802185130 7.97932112370318 C -4.57528323210637 -6.33412904025644 8.40345404042763 C -4.25603320001178 -5.29149320357072 7.33999173337538 C -2.74783317235112 -5.21348538006273 6.96526786691613 C -2.18004199116198 -3.84368982952955 7.41501627710038 C -2.34794695980872 -3.42941513297818 8.88083040340522 C -1.42037412746715 -2.21373202753061 9.03625225508844 C -0.40843794357965 -2.30036975742608 7.87767706298585 C -0.67581661229305 -3.65139557858035 7.21408987027316 C -2.04845521586755 -6.38353282736887 7.69241610559266 H -0.89255814954282 0.14511528881107 -3.53875676419038 H -2.26026540249589 -0.91971500462907 -3.87262806855976 H -0.71962535182382 -1.60119671578336 -3.34776548782196 H -2.51927537779771 0.20692371801835 -1.66430653792866 H -0.97584826675298 -0.47238737416916 -1.13584254058405 H -3.42400649137713 -2.10317462140178 -1.97222032220409 H -1.88345870710866 -2.77272964535221 -1.42294001817100 H -3.76591979948128 0.04169077244565 0.33161281681631 H -4.87781961806551 -1.08537919859115 -0.48778242229510 H -5.58508714617887 -0.63278646433786 1.86237233335631 H -5.16473651313641 -2.34096236154117 1.63537399615198 H -3.33395190428898 -0.22268578763509 2.81962903266845 H -4.15305115587080 -1.51522251906274 3.72924871786658 H -1.90823770601167 -2.43414704454837 4.45938936425151 H -1.15815462844304 0.01874912590812 2.90335960633677 H -1.42456998949765 -0.16029253930543 4.63358895449479 H 1.08197347638916 0.21025938333400 3.70674555633782 H 0.81939543293491 -1.02290485118689 4.94932981529313 H 0.88250086415937 -1.48413318116712 1.93698563616487 H 1.92696451158445 -2.25393655027819 3.14063809184820 H 0.10739629188113 -3.46317681686067 4.10033246858941 H -0.31078423378363 -3.56010809520578 2.39306248043803 H -1.22663538636695 -2.54230773849015 0.77042049261937 H -1.63024829414107 -0.86413574661000 1.13774851576116 H -9.34493437268258 1.31998669095206 4.27829147646894 H -10.10027874196601 0.58426525416515 2.86371146841020 H -11.07913916744779 0.98913121552952 4.27633884754110 H -9.90540474384026 -0.71331694075456 5.62252486703615 H -10.60714632696194 -1.46579813368258 4.18747066533581 H -7.68120110602201 -0.65981700768410 4.56257930278334 H -8.38871561309144 -1.20467669435866 3.02779006264805 H -9.32858559563338 -2.94465232331145 6.22852206738916 H -7.78904810653603 -2.06728626501211 6.42370210154025 H -6.49917259740242 -4.02176745093607 6.31701864980735 H -7.92897680781606 -4.56983404973553 7.21702979180195 H -7.46954217645144 -6.21747516812090 5.46888705398031 H -8.89221527176811 -5.29753784154617 4.96370608105259 H -7.90792625773606 -6.43620775677611 2.71780715453185 H -10.01214769792573 -5.49329987063500 2.90692717625955 H -9.36755019503620 -3.84933027598757 2.97234514498226 H -9.73181222242586 -5.61459588947514 0.51272927002939 H -10.29923842541115 -3.95312893612777 0.73667784770584 H -8.01431915662660 -3.10930671603367 0.71270982371711 H -8.00450511364704 -4.29380885646919 -0.59847127917941 H -6.20580366957109 -4.48536074562511 1.45594099949948 H -6.92438579928097 -5.93171072021664 0.73554984838212 H -6.17311189732089 -2.89654467209300 4.31374938006077 H -7.08482693629959 -2.90624595802437 2.79390748113942 H -1.25830802773157 -11.21374875853015 8.81546352250050 H -0.18252552550129 -10.53568726868572 10.04003904905518 H 0.22373997683285 -10.38907946208254 8.32870734229367 H -2.16050498853284 -9.06829447272643 9.71215778344324 H -0.67627401944449 -8.24176022006824 9.23564969066474 H -1.09962586491127 -8.77732113419334 6.85791517635787 H -2.55686045948614 -9.67589333546648 7.29546901431947 H -4.08314907911354 -8.38387966357418 8.84667919786003 H -4.73154008565411 -8.13225775997876 7.21796447758861 H -4.13133053258673 -6.04355495247981 9.35689941552950 H -5.65497943756698 -6.38867515749170 8.55211114427865 H -4.79380204261591 -5.53924779659407 6.41629136831534 H -4.60466015997923 -4.31015934262577 7.65890800156932 H -2.71209124340176 -3.11890346522823 6.78277961999895 H -2.01507930590322 -4.23023522841870 9.54321921557122 H -3.37675473115079 -3.18314883013156 9.13509961185280 H -1.99349027466101 -1.28954492823522 8.96892978119977 H -0.92155737111864 -2.22476512497174 10.00535702090505 H 0.62100933084343 -2.21307575988796 8.22471352762524 H -0.59372908551588 -1.50047962944733 7.16112333652872 H -0.12053207701111 -4.43396421901005 7.73485039518669 H -0.39340638880468 -3.66150541119031 6.16347899308444 H -2.04157724340375 -6.16139409572378 8.76872791048413 H -1.00451465044325 -6.47577404189242 7.39310265146041 N -4.32645447494351 -2.92869450251616 5.20006789139936 Bond Distances (Angstroems) --------------------------- N1-C2=1.4490 N1-Mo8=1.9759 N1-C31=1.4721 C2-N1=1.4490 C2-C3=1.5333 C2-H20=1.0901 C2-H21=1.1042 C3-C2=1.5333 C3-N4=1.4506 C3-H22=1.0941 C3-H23=1.1024 N4-C3=1.4506 N4-C5=1.4501 N4-Mo8=2.4952 N4-C11=1.4517 C5-N4=1.4501 C5-C6=1.5330 C5-H18=1.0926 C5-H19=1.1023 C6-C5=1.5330 C6-N7=1.4552 C6-Mo8=2.8527 C6-H16=1.0955 C6-H17=1.1070 N7-C6=1.4552 N7-Mo8=2.0068 N7-C45=1.4712 Mo8-N1=1.9759 Mo8-N4=2.4952 Mo8-C6=2.8527 Mo8-N7=2.0068 Mo8-N9=1.9739 Mo8-N138=1.7232 N9-Mo8=1.9739 N9-C10=1.4446 N9-C59=1.4679 C10-N9=1.4446 C10-C11=1.5336 C10-H12=1.0906 C10-H13=1.1034 C11-N4=1.4517 C11-C10=1.5336 C11-H14=1.0936 C11-H15=1.1024 H12-C10=1.0906 H13-C10=1.1034 H14-C11=1.0936 H15-C11=1.1024 H16-C6=1.0955 H17-C6=1.1070 H18-C5=1.0926 H19-C5=1.1023 H20-C2=1.0901 H21-C2=1.1042 H22-C3=1.0941 H23-C3=1.1024 C24-C25=1.5238 C24-H66=1.0877 C24-H67=1.0881 C24-H68=1.0883 C25-C24=1.5238 C25-C26=1.5368 C25-H69=1.0916 C25-H70=1.0920 C26-C25=1.5368 C26-N27=1.4504 C26-H71=1.0947 C26-H72=1.0960 N27-C26=1.4504 N27-C28=1.4485 N27-C37=1.4518 C28-N27=1.4485 C28-C29=1.5248 C28-H73=1.1051 C28-H74=1.0934 C29-C28=1.5248 C29-C30=1.5228 C29-H75=1.0911 C29-H76=1.0921 C30-C29=1.5228 C30-C31=1.5431 C30-H77=1.0901 C30-H78=1.0933 C31-N1=1.4721 C31-C30=1.5431 C31-C32=1.5588 C31-C37=1.5469 C32-C31=1.5588 C32-C33=1.5432 C32-C36=1.5475 C32-H79=1.0989 C33-C32=1.5432 C33-C34=1.5291 C33-H80=1.0901 C33-H81=1.0885 C34-C33=1.5291 C34-C35=1.5239 C34-H82=1.0895 C34-H83=1.0908 C35-C34=1.5239 C35-C36=1.5277 C35-H84=1.0910 C35-H85=1.0897 C36-C32=1.5475 C36-C35=1.5277 C36-H86=1.0915 C36-H87=1.0895 C37-N27=1.4518 C37-C31=1.5469 C37-H88=1.0923 C37-H89=1.1021 C38-C39=1.5247 C38-H90=1.0883 C38-H91=1.0880 C38-H92=1.0874 C39-C38=1.5247 C39-C40=1.5292 C39-H93=1.0908 C39-H94=1.0916 C40-C39=1.5292 C40-N41=1.4521 C40-H95=1.1060 C40-H96=1.0940 N41-C40=1.4521 N41-C42=1.4572 N41-C51=1.4594 C42-N41=1.4572 C42-C43=1.5268 C42-H97=1.0954 C42-H98=1.1033 C43-C42=1.5268 C43-C44=1.5226 C43-H99=1.0917 C43-H100=1.0913 C44-C43=1.5226 C44-C45=1.5514 C44-H101=1.0922 C44-H102=1.0897 C45-N7=1.4712 C45-C44=1.5514 C45-C46=1.5630 C45-C51=1.5429 C46-C45=1.5630 C46-C47=1.5422 C46-C50=1.5442 C46-H103=1.0947 C47-C46=1.5422 C47-C48=1.5279 C47-H104=1.0899 C47-H105=1.0880 C48-C47=1.5279 C48-C49=1.5240 C48-H106=1.0923 C48-H107=1.0893 C49-C48=1.5240 C49-C50=1.5302 C49-H108=1.0911 C49-H109=1.0901 C50-C46=1.5442 C50-C49=1.5302 C50-H110=1.0924 C50-H111=1.0923 C51-N41=1.4594 C51-C45=1.5429 C51-H112=1.0988 C51-H113=1.0897 C52-C53=1.5237 C52-H114=1.0881 C52-H115=1.0877 C52-H116=1.0883 C53-C52=1.5237 C53-C54=1.5374 C53-H117=1.0923 C53-H118=1.0921 C54-C53=1.5374 C54-N55=1.4494 C54-H119=1.0961 C54-H120=1.0945 N55-C54=1.4494 N55-C56=1.4598 N55-C65=1.4500 C56-N55=1.4598 C56-C57=1.5272 C56-H121=1.0997 C56-H122=1.0995 C57-C56=1.5272 C57-C58=1.5231 C57-H123=1.0911 C57-H124=1.0912 C58-C57=1.5231 C58-C59=1.5560 C58-H125=1.0972 C58-H126=1.0892 C59-N9=1.4679 C59-C58=1.5560 C59-C60=1.5495 C59-C65=1.5450 C60-C59=1.5495 C60-C61=1.5325 C60-C64=1.5297 C60-H127=1.0991 C61-C60=1.5325 C61-C62=1.5370 C61-H128=1.0913 C61-H129=1.0880 C62-C61=1.5370 C62-C63=1.5407 C62-H130=1.0895 C62-H131=1.0900 C63-C62=1.5407 C63-C64=1.5288 C63-H132=1.0899 C63-H133=1.0898 C64-C60=1.5297 C64-C63=1.5288 C64-H134=1.0918 C64-H135=1.0880 C65-N55=1.4500 C65-C59=1.5450 C65-H136=1.0990 C65-H137=1.0899 H66-C24=1.0877 H67-C24=1.0881 H68-C24=1.0883 H69-C25=1.0916 H70-C25=1.0920 H71-C26=1.0947 H72-C26=1.0960 H73-C28=1.1051 H74-C28=1.0934 H75-C29=1.0911 H76-C29=1.0921 H77-C30=1.0901 H78-C30=1.0933 H79-C32=1.0989 H80-C33=1.0901 H81-C33=1.0885 H82-C34=1.0895 H83-C34=1.0908 H84-C35=1.0910 H85-C35=1.0897 H86-C36=1.0915 H87-C36=1.0895 H88-C37=1.0923 H89-C37=1.1021 H90-C38=1.0883 H91-C38=1.0880 H92-C38=1.0874 H93-C39=1.0908 H94-C39=1.0916 H95-C40=1.1060 H96-C40=1.0940 H97-C42=1.0954 H98-C42=1.1033 H99-C43=1.0917 H100-C43=1.0913 H101-C44=1.0922 H102-C44=1.0897 H103-C46=1.0947 H104-C47=1.0899 H105-C47=1.0880 H106-C48=1.0923 H107-C48=1.0893 H108-C49=1.0911 H109-C49=1.0901 H110-C50=1.0924 H111-C50=1.0923 H112-C51=1.0988 H113-C51=1.0897 H114-C52=1.0881 H115-C52=1.0877 H116-C52=1.0883 H117-C53=1.0923 H118-C53=1.0921 H119-C54=1.0961 H120-C54=1.0945 H121-C56=1.0997 H122-C56=1.0995 H123-C57=1.0911 H124-C57=1.0912 H125-C58=1.0972 H126-C58=1.0892 H127-C60=1.0991 H128-C61=1.0913 H129-C61=1.0880 H130-C62=1.0895 H131-C62=1.0900 H132-C63=1.0899 H133-C63=1.0898 H134-C64=1.0918 H135-C64=1.0880 H136-C65=1.0990 H137-C65=1.0899 N138-Mo8=1.7232 C H Rav=1.0932 sigma=0.0049 Rmin=1.0874 Rmax=1.1070 84 C C Rav=1.5356 sigma=0.0108 Rmin=1.5226 Rmax=1.5630 39 N C Rav=1.4551 sigma=0.0078 Rmin=1.4446 Rmax=1.4721 18 Mo C Rav=2.8527 sigma=0.0000 Rmin=2.8527 Rmax=2.8527 1 Mo N Rav=2.0350 sigma=0.2518 Rmin=1.7232 Rmax=2.4952 5 selected bond angles (degree) -------------------- Mo8-N1-C2=114.60 C31-N1-C2=118.43 C31-N1-Mo8=126.59 C3-C2-N1=110.88 H20-C2-N1=112.46 H20-C2-C3=108.20 H21-C2-N1=110.75 H21-C2-C3=108.47 H21-C2-H20=105.89 N4-C3-C2=109.33 H22-C3-C2=108.54 H22-C3-N4=108.79 H23-C3-C2=110.20 H23-C3-N4=111.97 H23-C3-H22=107.94 C5-N4-C3=114.44 Mo8-N4-C3=104.17 Mo8-N4-C5=103.78 C11-N4-C3=113.58 C11-N4-C5=114.21 C11-N4-Mo8=105.07 C6-C5-N4=108.41 H18-C5-N4=109.23 H18-C5-C6=108.43 H19-C5-N4=111.92 H19-C5-C6=110.52 H19-C5-H18=108.25 N7-C6-C5=110.44 Mo8-C6-C5= 87.15 Mo8-C6-N7= 41.40 H16-C6-C5=108.42 H16-C6-N7=112.28 H16-C6-Mo8=153.67 H17-C6-C5=108.00 H17-C6-N7=111.20 H17-C6-Mo8= 87.93 H17-C6-H16=106.30 Mo8-N7-C6=109.95 C45-N7-C6=114.71 C45-N7-Mo8=134.33 N4-Mo8-N1= 76.82 C6-Mo8-N1=114.22 C6-Mo8-N4= 53.31 N7-Mo8-N1=111.98 N7-Mo8-N4= 77.11 N7-Mo8-C6= 28.65 N9-Mo8-N1=113.96 N9-Mo8-N4= 75.14 N9-Mo8-C6= 93.46 N9-Mo8-N7=117.83 N138-Mo8-N1=103.33 N138-Mo8-N4=176.77 N138-Mo8-C6=128.84 N138-Mo8-N7=105.70 N138-Mo8-N9=101.96 C10-N9-Mo8=115.45 C59-N9-Mo8=124.31 C59-N9-C10=120.20 C11-C10-N9=108.76 H12-C10-N9=113.55 H12-C10-C11=108.34 H13-C10-N9=110.31 H13-C10-C11=108.86 H13-C10-H12=106.91 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=307.29 C3-C2-N1-C31=133.81 H20-C2-N1-Mo8=186.01 H20-C2-N1-C31= 12.53 H21-C2-N1-Mo8= 67.75 H21-C2-N1-C31=254.28 N4-C3-C2-N1= 53.13 N4-C3-C2-H20=176.89 N4-C3-C2-H21=291.32 H22-C3-C2-N1=294.60 H22-C3-C2-H20= 58.36 H22-C3-C2-H21=172.79 H23-C3-C2-N1=176.60 H23-C3-C2-H20=300.36 H23-C3-C2-H21= 54.79 C5-N4-C3-C2= 84.22 C5-N4-C3-H22=202.59 C5-N4-C3-H23=321.80 Mo8-N4-C3-C2=331.60 Mo8-N4-C3-H22= 89.97 Mo8-N4-C3-H23=209.18 C11-N4-C3-C2=217.84 C11-N4-C3-H22=336.22 C11-N4-C3-H23= 95.42 C6-C5-N4-C3=219.50 C6-C5-N4-Mo8=332.35 C6-C5-N4-C11= 86.17 H18-C5-N4-C3=337.47 H18-C5-N4-Mo8= 90.32 H18-C5-N4-C11=204.14 H19-C5-N4-C3= 97.34 H19-C5-N4-Mo8=210.19 H19-C5-N4-C11=324.01 N7-C6-C5-N4= 58.15 N7-C6-C5-H18=299.67 N7-C6-C5-H19=181.16 Mo8-C6-C5-N4= 23.25 Mo8-C6-C5-H18=264.77 Mo8-C6-C5-H19=146.26 H16-C6-C5-N4=181.56 H16-C6-C5-H18= 63.08 H16-C6-C5-H19=304.57 H17-C6-C5-N4=296.36 H17-C6-C5-H18=177.88 H17-C6-C5-H19= 59.37 Mo8-N7-C6-C5=300.21 Mo8-N7-C6-H16=179.06 Mo8-N7-C6-H17= 60.10 C45-N7-C6-C5=130.03 C45-N7-C6-Mo8=189.82 C45-N7-C6-H16= 8.88 C45-N7-C6-H17=249.91 N4-Mo8-N1-C2= 26.03 N4-Mo8-N1-C31=198.88 C6-Mo8-N1-C2=347.12 C6-Mo8-N1-C31=159.98 N7-Mo8-N1-C2=316.00 N7-Mo8-N1-C31=128.86 N9-Mo8-N1-C2= 92.93 N9-Mo8-N1-C31=265.78 N138-Mo8-N1-C2=202.71 N138-Mo8-N1-C31= 15.56 N1-Mo8-N4-C3= 2.83 N1-Mo8-N4-C5=242.75 N1-Mo8-N4-C11=122.53 C6-Mo8-N4-C3=137.25 C6-Mo8-N4-C5= 17.16 C6-Mo8-N4-C11=256.94 N7-Mo8-N4-C3=119.45 N7-Mo8-N4-C5=359.36 N7-Mo8-N4-C11=239.14 N9-Mo8-N4-C3=243.25 N9-Mo8-N4-C5=123.16 N9-Mo8-N4-C11= 2.94 N138-Mo8-N4-C3=269.76 N138-Mo8-N4-C5=149.68 N138-Mo8-N4-C11= 29.45 N1-Mo8-N7-C6=100.58 N1-Mo8-N7-C45=268.08 N4-Mo8-N7-C6= 30.74 N4-Mo8-N7-C45=198.24 C6-Mo8-N7-C45=167.50 N9-Mo8-N7-C6=325.48 N9-Mo8-N7-C45=132.97 N138-Mo8-N7-C6=212.40 N138-Mo8-N7-C45= 19.90 C10-N9-Mo8-N1=320.56 C10-N9-Mo8-N4= 28.47 C10-N9-Mo8-C6= 79.02 C10-N9-Mo8-N7= 94.82 C10-N9-Mo8-N138=209.95 C59-N9-Mo8-N1=142.80 C59-N9-Mo8-N4=210.71 C59-N9-Mo8-C6=261.26 C59-N9-Mo8-N7=277.06 C59-N9-Mo8-N138= 32.19 C11-C10-N9-Mo8=303.14 C11-C10-N9-C59=121.01 H12-C10-N9-Mo8=182.45 H12-C10-N9-C59= 0.31 H13-C10-N9-Mo8= 62.47 H13-C10-N9-C59=240.33 CMA Distance (Angstroems) --------------------------- R(CMA): 1.3877 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 306 : : # atomic orbitals 305 : : # shells 193 : : # electrons 310 : : 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 -167.0544922 -0.167054E+03 0.145E-04 1.81 0.0 T 2 -167.0544922 0.901537E-09 0.300E-04 1.81 28.4 T 3 -167.0544922 -0.112462E-08 0.410E-05 1.81 207.6 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6706993 -18.2507 ... ... ... ... 149 2.0000 -0.3437939 -9.3551 150 2.0000 -0.3415726 -9.2947 151 2.0000 -0.3387102 -9.2168 152 2.0000 -0.3307865 -9.0012 153 2.0000 -0.3194704 -8.6932 154 2.0000 -0.3111494 -8.4668 155 2.0000 -0.2822558 -7.6806 (HOMO) 156 -0.2158370 -5.8732 (LUMO) 157 -0.2137366 -5.8161 158 -0.1513256 -4.1178 159 -0.1424126 -3.8752 160 -0.0696183 -1.8944 ... ... ... 305 2.0098061 54.6896 ------------------------------------------------------------- HL-Gap 0.0664189 Eh 1.8073 eV Fermi-level -0.2490464 Eh -6.7769 eV SCC (total) 0 d, 0 h, 0 min, 0.185 sec SCC setup ... 0 min, 0.004 sec ( 2.057%) Dispersion ... 0 min, 0.005 sec ( 2.651%) classical contributions ... 0 min, 0.000 sec ( 0.199%) integral evaluation ... 0 min, 0.017 sec ( 9.136%) iterations ... 0 min, 0.056 sec ( 30.090%) molecular gradient ... 0 min, 0.101 sec ( 54.870%) printout ... 0 min, 0.002 sec ( 0.966%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -164.910322282326 Eh :: :: total w/o Gsasa/hb -164.866807515251 Eh :: :: gradient norm 0.000579885447 Eh/a0 :: :: HOMO-LUMO gap 1.807349676267 eV :: ::.................................................:: :: SCC energy -167.054492208186 Eh :: :: -> isotropic ES 0.139384964168 Eh :: :: -> anisotropic ES 0.032094890074 Eh :: :: -> anisotropic XC 0.109627865545 Eh :: :: -> dispersion -0.187684710295 Eh :: :: -> Gsolv -0.054910153449 Eh :: :: -> Gelec -0.011395386375 Eh :: :: -> Gsasa -0.048038646947 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.132149704156 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 : 0.00058 estimated CPU time 138.11 min estimated wall time 11.52 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -5.44 7.29 12.60 19.93 24.97 26.37 eigval : 33.64 36.42 39.23 41.28 44.20 49.03 eigval : 52.92 60.53 60.87 66.96 70.54 76.57 eigval : 80.86 84.03 91.22 92.99 95.25 98.35 eigval : 102.73 103.74 111.65 118.72 137.94 147.23 eigval : 151.74 154.07 162.02 166.59 167.60 176.04 eigval : 178.59 184.86 197.50 205.44 213.55 216.65 eigval : 219.01 226.07 227.43 231.51 240.52 246.43 eigval : 247.89 253.32 256.00 264.87 272.58 284.25 eigval : 288.01 292.85 295.85 301.07 311.54 314.07 eigval : 327.54 336.66 342.00 344.96 352.83 361.84 eigval : 367.93 371.59 378.23 385.55 388.15 398.37 eigval : 406.09 409.08 416.03 426.16 432.55 444.36 eigval : 464.76 481.30 482.70 486.46 500.57 509.86 eigval : 520.70 523.36 531.08 537.29 540.63 553.76 eigval : 557.50 575.17 586.78 592.31 599.64 614.11 eigval : 615.54 618.20 649.98 653.81 669.15 752.68 eigval : 760.76 773.05 775.68 780.97 792.45 794.14 eigval : 809.95 836.38 839.22 840.81 841.58 848.23 eigval : 859.73 863.37 868.11 872.88 874.05 880.57 eigval : 889.10 897.29 898.19 904.45 906.05 911.94 eigval : 916.28 919.75 921.72 925.14 928.98 936.55 eigval : 937.81 941.02 950.91 951.76 955.82 958.24 eigval : 961.29 962.50 964.00 971.78 980.62 981.48 eigval : 982.62 985.89 992.52 997.40 998.43 1000.61 eigval : 1001.48 1006.42 1010.82 1014.53 1022.59 1025.00 eigval : 1031.99 1036.29 1047.52 1052.84 1054.37 1057.71 eigval : 1058.68 1062.82 1064.08 1064.92 1078.66 1081.70 eigval : 1084.07 1085.09 1089.72 1091.31 1091.68 1097.60 eigval : 1098.92 1102.73 1104.37 1105.98 1106.78 1107.50 eigval : 1110.90 1111.38 1113.27 1119.43 1123.07 1126.63 eigval : 1128.41 1130.89 1135.41 1138.19 1140.21 1142.84 eigval : 1145.67 1154.80 1158.56 1160.20 1163.22 1164.66 eigval : 1165.58 1165.86 1168.33 1171.82 1177.60 1180.07 eigval : 1183.79 1187.52 1189.58 1203.06 1203.95 1207.30 eigval : 1208.19 1209.54 1209.88 1215.37 1218.13 1222.50 eigval : 1223.98 1225.66 1226.82 1227.66 1229.14 1229.54 eigval : 1235.60 1237.19 1243.05 1249.86 1251.23 1253.68 eigval : 1261.16 1263.95 1264.42 1272.72 1273.57 1276.47 eigval : 1278.19 1286.01 1289.24 1291.49 1294.01 1294.55 eigval : 1294.87 1296.49 1298.69 1299.04 1301.08 1303.04 eigval : 1303.67 1305.75 1309.29 1310.16 1311.08 1314.00 eigval : 1316.36 1317.07 1317.89 1319.40 1321.03 1321.52 eigval : 1322.58 1327.27 1328.44 1329.07 1330.03 1331.15 eigval : 1334.42 1336.95 1337.44 1340.43 1345.77 1347.68 eigval : 1348.76 1349.06 1350.98 1355.56 1357.57 1360.92 eigval : 1361.88 1363.82 1381.68 1409.92 1411.35 1414.97 eigval : 1440.65 1453.28 1453.35 1461.06 1466.39 1468.88 eigval : 1470.63 1472.83 1473.43 1474.02 1476.87 1477.45 eigval : 1479.32 1481.18 1481.99 1482.42 1484.48 1485.28 eigval : 1485.89 1486.40 1488.34 1489.26 1491.18 1491.49 eigval : 1493.56 1493.65 1494.47 1496.65 1496.86 1497.76 eigval : 1497.95 1499.62 1500.04 1500.64 1501.65 1502.53 eigval : 1505.05 1506.55 1508.49 1509.62 1512.93 1531.80 eigval : 2761.75 2785.43 2792.78 2798.77 2812.97 2814.97 eigval : 2828.79 2834.59 2837.46 2843.07 2843.89 2860.15 eigval : 2875.39 2880.42 2885.29 2889.72 2905.21 2911.00 eigval : 2917.08 2918.46 2922.80 2929.66 2940.19 2940.90 eigval : 2944.16 2946.73 2949.59 2952.04 2953.90 2958.63 eigval : 2961.45 2963.26 2963.49 2964.43 2964.63 2965.41 eigval : 2968.02 2968.71 2970.72 2973.94 2973.96 2974.84 eigval : 2975.42 2975.82 2979.70 2980.01 2980.27 2980.29 eigval : 2980.55 2980.90 2982.86 2986.46 2987.04 2988.09 eigval : 2990.03 2990.95 2991.78 2992.32 2993.69 2994.38 eigval : 2995.12 2995.57 2996.12 2997.25 2998.29 3000.21 eigval : 3003.24 3003.33 3004.35 3005.04 3007.05 3011.35 eigval : 3014.10 3018.47 3023.38 3024.05 3025.26 3026.87 eigval : 3027.40 3028.77 3030.35 3032.91 3033.99 3034.74 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6706993 -18.2507 ... ... ... ... 143 2.0000 -0.4047050 -11.0126 144 2.0000 -0.3938499 -10.7172 145 2.0000 -0.3899306 -10.6106 146 2.0000 -0.3807289 -10.3602 147 2.0000 -0.3489732 -9.4960 148 2.0000 -0.3460855 -9.4175 149 2.0000 -0.3437939 -9.3551 150 2.0000 -0.3415725 -9.2947 151 2.0000 -0.3387102 -9.2168 152 2.0000 -0.3307865 -9.0012 153 2.0000 -0.3194703 -8.6932 154 2.0000 -0.3111493 -8.4668 155 2.0000 -0.2822557 -7.6806 (HOMO) 156 -0.2158369 -5.8732 (LUMO) 157 -0.2137366 -5.8161 158 -0.1513255 -4.1178 159 -0.1424126 -3.8752 160 -0.0696183 -1.8944 161 -0.0183039 -0.4981 162 0.0012372 0.0337 163 0.0034684 0.0944 164 0.0096143 0.2616 165 0.0143296 0.3899 166 0.0177211 0.4822 ... ... ... 305 2.0098060 54.6896 ------------------------------------------------------------- HL-Gap 0.0664187 Eh 1.8073 eV Fermi-level -0.2490463 Eh -6.7769 eV # Z covCN q C6AA α(0) 1 7 N 2.676 -0.284 27.326 7.764 2 6 C 3.889 0.025 20.108 6.375 3 6 C 3.769 0.009 20.467 6.447 4 7 N 3.306 -0.140 24.029 7.281 5 6 C 3.769 0.009 20.457 6.446 6 6 C 3.935 0.036 19.904 6.340 7 7 N 2.672 -0.324 28.325 7.904 8 42 Mo 4.648 0.612 357.030 38.863 9 7 N 2.679 -0.297 27.652 7.810 10 6 C 3.883 0.029 20.045 6.365 11 6 C 3.768 0.006 20.514 6.455 12 1 H 0.924 0.036 2.508 2.476 13 1 H 0.923 0.027 2.634 2.538 14 1 H 0.924 0.055 2.262 2.352 15 1 H 0.923 0.019 2.752 2.595 16 1 H 0.924 0.025 2.665 2.553 17 1 H 0.922 0.023 2.692 2.566 18 1 H 0.924 0.046 2.366 2.405 19 1 H 0.923 0.019 2.746 2.591 20 1 H 0.925 0.048 2.344 2.394 21 1 H 0.923 0.026 2.649 2.545 22 1 H 0.924 0.042 2.420 2.433 23 1 H 0.923 0.020 2.727 2.582 24 6 C 3.752 -0.104 22.555 6.772 25 6 C 3.798 -0.060 21.659 6.626 26 6 C 3.752 0.005 20.548 6.464 27 7 N 2.728 -0.198 25.286 7.468 28 6 C 3.761 0.016 20.347 6.430 29 6 C 3.807 -0.058 21.606 6.617 30 6 C 3.813 -0.084 22.100 6.691 31 6 C 3.871 0.088 19.081 6.211 32 6 C 3.867 -0.044 21.321 6.566 33 6 C 3.826 -0.063 21.691 6.627 34 6 C 3.830 -0.059 21.610 6.614 35 6 C 3.827 -0.058 21.589 6.612 36 6 C 3.828 -0.052 21.485 6.595 37 6 C 3.764 0.016 20.341 6.429 38 6 C 3.752 -0.106 22.586 6.777 39 6 C 3.800 -0.060 21.660 6.626 40 6 C 3.760 0.011 20.429 6.443 41 7 N 2.727 -0.198 25.297 7.470 42 6 C 3.761 0.010 20.453 6.447 43 6 C 3.805 -0.068 21.807 6.648 44 6 C 3.809 -0.066 21.766 6.641 45 6 C 3.848 0.088 19.100 6.216 46 6 C 3.863 -0.030 21.065 6.527 47 6 C 3.825 -0.075 21.919 6.662 48 6 C 3.826 -0.056 21.562 6.607 49 6 C 3.824 -0.055 21.549 6.606 50 6 C 3.823 -0.050 21.449 6.591 51 6 C 3.769 -0.016 20.897 6.515 52 6 C 3.752 -0.104 22.551 6.772 53 6 C 3.798 -0.059 21.647 6.625 54 6 C 3.750 0.007 20.525 6.461 55 7 N 2.727 -0.199 25.314 7.472 56 6 C 3.753 0.016 20.357 6.434 57 6 C 3.802 -0.063 21.704 6.633 58 6 C 3.822 -0.072 21.853 6.652 59 6 C 3.882 0.088 19.077 6.210 60 6 C 3.883 -0.045 21.334 6.567 61 6 C 3.829 -0.062 21.669 6.623 62 6 C 3.819 -0.061 21.662 6.624 63 6 C 3.823 -0.060 21.641 6.620 64 6 C 3.833 -0.056 21.557 6.606 65 6 C 3.756 0.016 20.362 6.434 66 1 H 0.925 0.039 2.461 2.453 67 1 H 0.925 0.036 2.500 2.473 68 1 H 0.925 0.035 2.516 2.481 69 1 H 0.924 0.030 2.590 2.517 70 1 H 0.924 0.028 2.620 2.531 71 1 H 0.924 0.035 2.518 2.482 72 1 H 0.924 0.026 2.642 2.542 73 1 H 0.922 0.009 2.901 2.664 74 1 H 0.924 0.032 2.553 2.499 75 1 H 0.924 0.035 2.518 2.481 76 1 H 0.924 0.044 2.399 2.422 77 1 H 0.925 0.036 2.503 2.474 78 1 H 0.924 0.091 1.871 2.139 79 1 H 0.924 0.076 2.025 2.225 80 1 H 0.925 0.034 2.525 2.485 81 1 H 0.925 0.035 2.520 2.483 82 1 H 0.925 0.036 2.503 2.474 83 1 H 0.924 0.038 2.477 2.461 84 1 H 0.924 0.033 2.544 2.494 85 1 H 0.925 0.034 2.535 2.490 86 1 H 0.924 0.027 2.629 2.535 87 1 H 0.925 0.024 2.678 2.559 88 1 H 0.924 0.026 2.649 2.545 89 1 H 0.923 0.015 2.817 2.625 90 1 H 0.925 0.036 2.503 2.474 91 1 H 0.925 0.037 2.484 2.465 92 1 H 0.925 0.042 2.425 2.435 93 1 H 0.924 0.035 2.523 2.484 94 1 H 0.924 0.042 2.416 2.431 95 1 H 0.922 0.002 3.023 2.719 96 1 H 0.924 0.030 2.588 2.516 97 1 H 0.924 0.034 2.525 2.485 98 1 H 0.923 0.010 2.885 2.657 99 1 H 0.924 0.057 2.229 2.335 100 1 H 0.924 0.034 2.532 2.488 101 1 H 0.924 0.022 2.698 2.569 102 1 H 0.925 0.046 2.376 2.410 103 1 H 0.924 0.016 2.801 2.617 104 1 H 0.925 0.027 2.632 2.537 105 1 H 0.925 0.065 2.146 2.291 106 1 H 0.924 0.031 2.569 2.506 107 1 H 0.925 0.033 2.541 2.493 108 1 H 0.924 0.028 2.611 2.527 109 1 H 0.925 0.030 2.591 2.517 110 1 H 0.924 0.026 2.640 2.541 111 1 H 0.924 0.021 2.718 2.578 112 1 H 0.925 0.105 1.742 2.064 113 1 H 0.925 0.033 2.540 2.493 114 1 H 0.925 0.036 2.505 2.475 115 1 H 0.925 0.039 2.458 2.452 116 1 H 0.925 0.035 2.515 2.480 117 1 H 0.924 0.029 2.608 2.525 118 1 H 0.924 0.028 2.611 2.527 119 1 H 0.924 0.026 2.638 2.540 120 1 H 0.924 0.032 2.552 2.498 121 1 H 0.923 0.020 2.730 2.584 122 1 H 0.923 0.020 2.732 2.585 123 1 H 0.924 0.042 2.416 2.431 124 1 H 0.924 0.041 2.432 2.439 125 1 H 0.928 0.082 1.955 2.186 126 1 H 0.925 0.053 2.287 2.365 127 1 H 0.923 0.080 1.981 2.201 128 1 H 0.924 0.029 2.594 2.519 129 1 H 0.925 0.030 2.582 2.513 130 1 H 0.925 0.033 2.541 2.493 131 1 H 0.925 0.035 2.510 2.478 132 1 H 0.925 0.035 2.523 2.484 133 1 H 0.925 0.034 2.536 2.490 134 1 H 0.924 0.027 2.624 2.533 135 1 H 0.925 0.027 2.630 2.536 136 1 H 0.923 0.017 2.774 2.605 137 1 H 0.925 0.028 2.615 2.529 138 7 N 0.857 -0.640 38.423 9.001 Mol. C6AA /au·bohr⁶ : 159976.611124 Mol. C8AA /au·bohr⁸ : 3873822.795940 Mol. α(0) /au : 603.949400 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 3.295 -- 8 Mo 1.064 2 C 1.007 31 C 0.976 2 6 C 3.989 -- 1 N 1.007 3 C 0.981 20 H 0.954 21 H 0.931 3 6 C 3.982 -- 4 N 0.992 2 C 0.981 23 H 0.967 22 H 0.961 4 7 N 3.322 -- 5 C 0.993 3 C 0.992 11 C 0.991 8 Mo 0.191 5 6 C 3.982 -- 4 N 0.993 6 C 0.982 19 H 0.967 18 H 0.962 6 6 C 3.992 -- 7 N 1.007 5 C 0.982 16 H 0.953 17 H 0.929 7 7 N 3.237 -- 6 C 1.007 8 Mo 0.984 45 C 0.982 8 42 Mo 7.129 -- 138 N 2.677 1 N 1.064 9 N 1.012 7 N 0.984 4 N 0.191 9 7 N 3.268 -- 8 Mo 1.012 10 C 1.009 59 C 0.979 10 6 C 3.991 -- 9 N 1.009 11 C 0.978 12 H 0.952 13 H 0.934 11 6 C 3.980 -- 4 N 0.991 10 C 0.978 15 H 0.967 14 H 0.960 12 1 H 0.998 -- 10 C 0.952 13 1 H 0.998 -- 10 C 0.934 14 1 H 0.996 -- 11 C 0.960 15 1 H 0.998 -- 11 C 0.967 16 1 H 0.999 -- 6 C 0.953 17 1 H 0.998 -- 6 C 0.929 18 1 H 0.997 -- 5 C 0.962 19 1 H 0.998 -- 5 C 0.967 20 1 H 0.997 -- 2 C 0.954 21 1 H 0.998 -- 2 C 0.931 22 1 H 0.997 -- 3 C 0.961 23 1 H 0.998 -- 3 C 0.967 24 6 C 3.996 -- 25 C 1.019 68 H 0.988 67 H 0.988 66 H 0.987 25 6 C 3.998 -- 24 C 1.019 26 C 0.991 70 H 0.978 69 H 0.977 26 6 C 3.984 -- 27 N 1.005 25 C 0.991 71 H 0.971 72 H 0.971 27 7 N 3.138 -- 26 C 1.005 28 C 1.003 37 C 1.002 28 6 C 3.988 -- 27 N 1.003 29 C 1.003 74 H 0.973 73 H 0.962 29 6 C 3.996 -- 30 C 1.007 28 C 1.003 75 H 0.975 76 H 0.953 30 6 C 3.991 -- 29 C 1.007 77 H 0.971 31 C 0.964 78 H 0.914 31 6 C 3.978 -- 1 N 0.976 37 C 0.972 30 C 0.964 32 C 0.952 32 6 C 3.984 -- 33 C 0.992 36 C 0.988 31 C 0.952 79 H 0.917 33 6 C 3.996 -- 34 C 1.006 32 C 0.992 81 H 0.980 80 H 0.968 34 6 C 3.996 -- 35 C 1.008 33 C 1.006 82 H 0.979 83 H 0.979 35 6 C 3.996 -- 34 C 1.008 36 C 1.007 85 H 0.979 84 H 0.979 36 6 C 3.996 -- 35 C 1.007 32 C 0.988 87 H 0.968 86 H 0.968 37 6 C 3.987 -- 27 N 1.002 31 C 0.972 88 H 0.961 89 H 0.952 38 6 C 3.996 -- 39 C 1.019 90 H 0.988 91 H 0.988 92 H 0.987 39 6 C 3.996 -- 38 C 1.019 40 C 1.003 93 H 0.978 94 H 0.977 40 6 C 3.985 -- 41 N 1.003 39 C 1.003 96 H 0.970 95 H 0.963 41 7 N 3.124 -- 40 C 1.003 42 C 0.999 51 C 0.994 42 6 C 3.988 -- 43 C 1.004 41 N 0.999 97 H 0.973 98 H 0.966 43 6 C 3.995 -- 44 C 1.008 42 C 1.004 100 H 0.977 99 H 0.951 44 6 C 3.995 -- 43 C 1.008 102 H 0.973 101 H 0.971 45 C 0.963 45 6 C 3.977 -- 7 N 0.982 51 C 0.968 44 C 0.963 46 C 0.956 46 6 C 3.992 -- 47 C 0.991 50 C 0.991 103 H 0.962 45 C 0.956 47 6 C 3.991 -- 48 C 1.006 46 C 0.991 104 H 0.980 105 H 0.964 48 6 C 3.997 -- 49 C 1.008 47 C 1.006 106 H 0.980 107 H 0.979 49 6 C 3.997 -- 48 C 1.008 50 C 1.005 109 H 0.980 108 H 0.977 50 6 C 3.997 -- 49 C 1.005 46 C 0.991 111 H 0.981 110 H 0.952 51 6 C 3.975 -- 41 N 0.994 45 C 0.968 113 H 0.956 112 H 0.887 52 6 C 3.996 -- 53 C 1.019 116 H 0.988 114 H 0.988 115 H 0.987 53 6 C 3.998 -- 52 C 1.019 54 C 0.991 118 H 0.978 117 H 0.975 54 6 C 3.985 -- 55 N 1.007 53 C 0.991 120 H 0.973 119 H 0.970 55 7 N 3.130 -- 54 C 1.007 65 C 1.003 56 C 0.996 56 6 C 3.988 -- 57 C 1.005 55 N 0.996 122 H 0.971 121 H 0.967 57 6 C 3.997 -- 58 C 1.010 56 C 1.005 124 H 0.974 123 H 0.973 58 6 C 3.990 -- 57 C 1.010 126 H 0.961 59 C 0.958 125 H 0.900 59 6 C 3.980 -- 9 N 0.979 65 C 0.971 58 C 0.958 60 C 0.952 60 6 C 3.986 -- 61 C 0.994 64 C 0.994 59 C 0.952 127 H 0.923 61 6 C 3.997 -- 62 C 1.002 60 C 0.994 129 H 0.978 128 H 0.974 62 6 C 3.996 -- 61 C 1.002 63 C 1.000 130 H 0.984 131 H 0.983 63 6 C 3.996 -- 64 C 1.006 62 C 1.000 132 H 0.982 133 H 0.982 64 6 C 3.997 -- 63 C 1.006 60 C 0.994 134 H 0.976 135 H 0.966 65 6 C 3.987 -- 55 N 1.003 59 C 0.971 137 H 0.957 136 H 0.954 66 1 H 0.998 -- 24 C 0.987 67 1 H 0.999 -- 24 C 0.988 68 1 H 0.999 -- 24 C 0.988 69 1 H 0.999 -- 25 C 0.977 70 1 H 0.999 -- 25 C 0.978 71 1 H 0.998 -- 26 C 0.971 72 1 H 0.999 -- 26 C 0.971 73 1 H 0.999 -- 28 C 0.962 74 1 H 0.998 -- 28 C 0.973 75 1 H 0.998 -- 29 C 0.975 76 1 H 0.997 -- 29 C 0.953 77 1 H 0.998 -- 30 C 0.971 78 1 H 0.991 -- 30 C 0.914 79 1 H 0.993 -- 32 C 0.917 80 1 H 0.997 -- 33 C 0.968 81 1 H 0.999 -- 33 C 0.980 82 1 H 0.998 -- 34 C 0.979 83 1 H 0.998 -- 34 C 0.979 84 1 H 0.998 -- 35 C 0.979 85 1 H 0.999 -- 35 C 0.979 86 1 H 0.999 -- 36 C 0.968 87 1 H 0.999 -- 36 C 0.968 88 1 H 0.999 -- 37 C 0.961 89 1 H 0.999 -- 37 C 0.952 90 1 H 0.999 -- 38 C 0.988 91 1 H 0.999 -- 38 C 0.988 92 1 H 0.998 -- 38 C 0.987 93 1 H 0.999 -- 39 C 0.978 94 1 H 0.998 -- 39 C 0.977 95 1 H 1.000 -- 40 C 0.963 96 1 H 0.999 -- 40 C 0.970 97 1 H 0.998 -- 42 C 0.973 98 1 H 1.000 -- 42 C 0.966 99 1 H 0.996 -- 43 C 0.951 100 1 H 0.998 -- 43 C 0.977 101 1 H 0.999 -- 44 C 0.971 102 1 H 0.998 -- 44 C 0.973 103 1 H 0.999 -- 46 C 0.962 104 1 H 0.999 -- 47 C 0.980 105 1 H 0.995 -- 47 C 0.964 106 1 H 0.999 -- 48 C 0.980 107 1 H 0.998 -- 48 C 0.979 108 1 H 0.999 -- 49 C 0.977 109 1 H 0.999 -- 49 C 0.980 110 1 H 0.999 -- 50 C 0.952 111 1 H 0.999 -- 50 C 0.981 112 1 H 0.988 -- 51 C 0.887 113 1 H 0.998 -- 51 C 0.956 114 1 H 0.999 -- 52 C 0.988 115 1 H 0.998 -- 52 C 0.987 116 1 H 0.999 -- 52 C 0.988 117 1 H 0.999 -- 53 C 0.975 118 1 H 0.999 -- 53 C 0.978 119 1 H 0.999 -- 54 C 0.970 120 1 H 0.999 -- 54 C 0.973 121 1 H 0.999 -- 56 C 0.967 122 1 H 0.999 -- 56 C 0.971 123 1 H 0.995 -- 57 C 0.973 124 1 H 0.997 -- 57 C 0.974 125 1 H 0.992 -- 58 C 0.900 126 1 H 0.997 -- 58 C 0.961 127 1 H 0.993 -- 60 C 0.923 128 1 H 0.998 -- 61 C 0.974 129 1 H 0.999 -- 61 C 0.978 130 1 H 0.999 -- 62 C 0.984 131 1 H 0.998 -- 62 C 0.983 132 1 H 0.998 -- 63 C 0.982 133 1 H 0.999 -- 63 C 0.982 134 1 H 0.999 -- 64 C 0.976 135 1 H 0.999 -- 64 C 0.966 136 1 H 0.999 -- 65 C 0.954 137 1 H 0.999 -- 65 C 0.957 138 7 N 2.983 -- 8 Mo 2.677 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 0.618 -0.997 -0.585 full: 1.430 -2.350 -1.170 7.598 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -11.087 1.965 22.693 13.965 -12.374 -11.605 q+dip: -39.004 8.652 60.171 29.647 -25.716 -21.168 full: -38.595 7.685 60.130 28.623 -26.136 -21.535 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 833.1635527 center of mass at/Å : -4.0182221 -4.0467545 4.1639503 moments of inertia/u·Å² : 0.8900345E+04 0.1167467E+05 0.1494937E+05 rotational constants/cm⁻¹ : 0.1894043E-02 0.1443950E-02 0.1127648E-02 * 133 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4489585 2 6 C 3 6 C 1.5332713 3 6 C 4 7 N 1.4506216 4 7 N 5 6 C 1.4500993 5 6 C 6 6 C 1.5329806 6 6 C 7 7 N 1.4551925 1 7 N 8 42 Mo 1.9758750 7 7 N 8 42 Mo 2.0068483 (max) 8 42 Mo 9 7 N 1.9738835 9 7 N 10 6 C 1.4445637 4 7 N 11 6 C 1.4516721 10 6 C 11 6 C 1.5335765 10 6 C 12 1 H 1.0906202 10 6 C 13 1 H 1.1033674 11 6 C 14 1 H 1.0936189 11 6 C 15 1 H 1.1024091 6 6 C 16 1 H 1.0955013 6 6 C 17 1 H 1.1069550 5 6 C 18 1 H 1.0926458 5 6 C 19 1 H 1.1023190 2 6 C 20 1 H 1.0900927 2 6 C 21 1 H 1.1041995 3 6 C 22 1 H 1.0941183 3 6 C 23 1 H 1.1024377 24 6 C 25 6 C 1.5237986 25 6 C 26 6 C 1.5367977 26 6 C 27 7 N 1.4504375 27 7 N 28 6 C 1.4484683 28 6 C 29 6 C 1.5248008 29 6 C 30 6 C 1.5227615 1 7 N 31 6 C 1.4721092 33 6 C 34 6 C 1.5291487 34 6 C 35 6 C 1.5238588 35 6 C 36 6 C 1.5277245 27 7 N 37 6 C 1.4518065 38 6 C 39 6 C 1.5246554 39 6 C 40 6 C 1.5292347 40 6 C 41 7 N 1.4520591 41 7 N 42 6 C 1.4572427 42 6 C 43 6 C 1.5267691 43 6 C 44 6 C 1.5225823 7 7 N 45 6 C 1.4712216 47 6 C 48 6 C 1.5279071 48 6 C 49 6 C 1.5240420 49 6 C 50 6 C 1.5302239 41 7 N 51 6 C 1.4594499 45 6 C 51 6 C 1.5428682 52 6 C 53 6 C 1.5237230 53 6 C 54 6 C 1.5373570 54 6 C 55 7 N 1.4494174 55 7 N 56 6 C 1.4597638 56 6 C 57 6 C 1.5272170 57 6 C 58 6 C 1.5231423 9 7 N 59 6 C 1.4678597 60 6 C 61 6 C 1.5324579 61 6 C 62 6 C 1.5370209 62 6 C 63 6 C 1.5407199 60 6 C 64 6 C 1.5297199 63 6 C 64 6 C 1.5287611 55 7 N 65 6 C 1.4499968 24 6 C 66 1 H 1.0876948 24 6 C 67 1 H 1.0880708 24 6 C 68 1 H 1.0882561 25 6 C 69 1 H 1.0916241 25 6 C 70 1 H 1.0920221 26 6 C 71 1 H 1.0946997 26 6 C 72 1 H 1.0959520 28 6 C 73 1 H 1.1051094 28 6 C 74 1 H 1.0933584 29 6 C 75 1 H 1.0911205 29 6 C 76 1 H 1.0920988 30 6 C 77 1 H 1.0901032 30 6 C 78 1 H 1.0933249 32 6 C 79 1 H 1.0989025 33 6 C 80 1 H 1.0900624 33 6 C 81 1 H 1.0885360 34 6 C 82 1 H 1.0894719 34 6 C 83 1 H 1.0907917 35 6 C 84 1 H 1.0910067 35 6 C 85 1 H 1.0896949 36 6 C 86 1 H 1.0914735 36 6 C 87 1 H 1.0894870 37 6 C 88 1 H 1.0922965 37 6 C 89 1 H 1.1020704 38 6 C 90 1 H 1.0882530 38 6 C 91 1 H 1.0880060 38 6 C 92 1 H 1.0873909 (min) 39 6 C 93 1 H 1.0907596 39 6 C 94 1 H 1.0916119 40 6 C 95 1 H 1.1060457 40 6 C 96 1 H 1.0940021 42 6 C 97 1 H 1.0954333 42 6 C 98 1 H 1.1033479 43 6 C 99 1 H 1.0917479 43 6 C 100 1 H 1.0913108 44 6 C 101 1 H 1.0921816 44 6 C 102 1 H 1.0896705 46 6 C 103 1 H 1.0946593 47 6 C 104 1 H 1.0899270 47 6 C 105 1 H 1.0879705 48 6 C 106 1 H 1.0923445 48 6 C 107 1 H 1.0892650 49 6 C 108 1 H 1.0910836 49 6 C 109 1 H 1.0901363 50 6 C 110 1 H 1.0924111 50 6 C 111 1 H 1.0923252 51 6 C 112 1 H 1.0988068 51 6 C 113 1 H 1.0897112 52 6 C 114 1 H 1.0881472 52 6 C 115 1 H 1.0876797 52 6 C 116 1 H 1.0882759 53 6 C 117 1 H 1.0922644 53 6 C 118 1 H 1.0920924 54 6 C 119 1 H 1.0961415 54 6 C 120 1 H 1.0945146 56 6 C 121 1 H 1.0996819 56 6 C 122 1 H 1.0995073 57 6 C 123 1 H 1.0911396 57 6 C 124 1 H 1.0912462 58 6 C 125 1 H 1.0971783 58 6 C 126 1 H 1.0891578 60 6 C 127 1 H 1.0991429 61 6 C 128 1 H 1.0912712 61 6 C 129 1 H 1.0880007 62 6 C 130 1 H 1.0895487 62 6 C 131 1 H 1.0900019 63 6 C 132 1 H 1.0898699 63 6 C 133 1 H 1.0897736 64 6 C 134 1 H 1.0917629 64 6 C 135 1 H 1.0879527 65 6 C 136 1 H 1.0990179 65 6 C 137 1 H 1.0899124 8 42 Mo 138 7 N 1.7232371 * 4 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 84 1.0931809 1.1069550 1.0873909 6 C 6 C 27 1.5295230 1.5428682 1.5225823 6 C 7 N 18 1.4550522 1.4721092 1.4445637 7 N 42 Mo 4 1.9199610 2.0068483 1.7232371 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -5.44 7.29 12.60 19.93 24.97 26.37 eigval : 33.64 36.42 39.23 41.28 44.20 49.03 eigval : 52.92 60.53 60.87 66.96 70.54 76.57 eigval : 80.86 84.03 91.22 92.99 95.25 98.35 eigval : 102.73 103.74 111.65 118.72 137.94 147.23 eigval : 151.74 154.07 162.02 166.59 167.60 176.04 eigval : 178.59 184.86 197.50 205.44 213.55 216.65 eigval : 219.01 226.07 227.43 231.51 240.52 246.43 eigval : 247.89 253.32 256.00 264.87 272.58 284.25 eigval : 288.01 292.85 295.85 301.07 311.54 314.07 eigval : 327.54 336.66 342.00 344.96 352.83 361.84 eigval : 367.93 371.59 378.23 385.55 388.15 398.37 eigval : 406.09 409.08 416.03 426.16 432.55 444.36 eigval : 464.76 481.30 482.70 486.46 500.57 509.86 eigval : 520.70 523.36 531.08 537.29 540.63 553.76 eigval : 557.50 575.17 586.78 592.31 599.64 614.11 eigval : 615.54 618.20 649.98 653.81 669.15 752.68 eigval : 760.76 773.05 775.68 780.97 792.45 794.14 eigval : 809.95 836.38 839.22 840.81 841.58 848.23 eigval : 859.73 863.37 868.11 872.88 874.05 880.57 eigval : 889.10 897.29 898.19 904.45 906.05 911.94 eigval : 916.28 919.75 921.72 925.14 928.98 936.55 eigval : 937.81 941.02 950.91 951.76 955.82 958.24 eigval : 961.29 962.50 964.00 971.78 980.62 981.48 eigval : 982.62 985.89 992.52 997.40 998.43 1000.61 eigval : 1001.48 1006.42 1010.82 1014.53 1022.59 1025.00 eigval : 1031.99 1036.29 1047.52 1052.84 1054.37 1057.71 eigval : 1058.68 1062.82 1064.08 1064.92 1078.66 1081.70 eigval : 1084.07 1085.09 1089.72 1091.31 1091.68 1097.60 eigval : 1098.92 1102.73 1104.37 1105.98 1106.78 1107.50 eigval : 1110.90 1111.38 1113.27 1119.43 1123.07 1126.63 eigval : 1128.41 1130.89 1135.41 1138.19 1140.21 1142.84 eigval : 1145.67 1154.80 1158.56 1160.20 1163.22 1164.66 eigval : 1165.58 1165.86 1168.33 1171.82 1177.60 1180.07 eigval : 1183.79 1187.52 1189.58 1203.06 1203.95 1207.30 eigval : 1208.19 1209.54 1209.88 1215.37 1218.13 1222.50 eigval : 1223.98 1225.66 1226.82 1227.66 1229.14 1229.54 eigval : 1235.60 1237.19 1243.05 1249.86 1251.23 1253.68 eigval : 1261.16 1263.95 1264.42 1272.72 1273.57 1276.47 eigval : 1278.19 1286.01 1289.24 1291.49 1294.01 1294.55 eigval : 1294.87 1296.49 1298.69 1299.04 1301.08 1303.04 eigval : 1303.67 1305.75 1309.29 1310.16 1311.08 1314.00 eigval : 1316.36 1317.07 1317.89 1319.40 1321.03 1321.52 eigval : 1322.58 1327.27 1328.44 1329.07 1330.03 1331.15 eigval : 1334.42 1336.95 1337.44 1340.43 1345.77 1347.68 eigval : 1348.76 1349.06 1350.98 1355.56 1357.57 1360.92 eigval : 1361.88 1363.82 1381.68 1409.92 1411.35 1414.97 eigval : 1440.65 1453.28 1453.35 1461.06 1466.39 1468.88 eigval : 1470.63 1472.83 1473.43 1474.02 1476.87 1477.45 eigval : 1479.32 1481.18 1481.99 1482.42 1484.48 1485.28 eigval : 1485.89 1486.40 1488.34 1489.26 1491.18 1491.49 eigval : 1493.56 1493.65 1494.47 1496.65 1496.86 1497.76 eigval : 1497.95 1499.62 1500.04 1500.64 1501.65 1502.53 eigval : 1505.05 1506.55 1508.49 1509.62 1512.93 1531.80 eigval : 2761.75 2785.43 2792.78 2798.77 2812.97 2814.97 eigval : 2828.79 2834.59 2837.46 2843.07 2843.89 2860.15 eigval : 2875.39 2880.42 2885.29 2889.72 2905.21 2911.00 eigval : 2917.08 2918.46 2922.80 2929.66 2940.19 2940.90 eigval : 2944.16 2946.73 2949.59 2952.04 2953.90 2958.63 eigval : 2961.45 2963.26 2963.49 2964.43 2964.63 2965.41 eigval : 2968.02 2968.71 2970.72 2973.94 2973.96 2974.84 eigval : 2975.42 2975.82 2979.70 2980.01 2980.27 2980.29 eigval : 2980.55 2980.90 2982.86 2986.46 2987.04 2988.09 eigval : 2990.03 2990.95 2991.78 2992.32 2993.69 2994.38 eigval : 2995.12 2995.57 2996.12 2997.25 2998.29 3000.21 eigval : 3003.24 3003.33 3004.35 3005.04 3007.05 3011.35 eigval : 3014.10 3018.47 3023.38 3024.05 3025.26 3026.87 eigval : 3027.40 3028.77 3030.35 3032.91 3033.99 3034.74 reduced masses (amu) 1: 19.34 2: 12.26 3: 16.60 4: 13.47 5: 13.16 6: 19.17 7: 10.87 8: 10.42 9: 10.62 10: 10.15 11: 10.75 12: 11.17 13: 8.82 14: 7.84 15: 12.97 16: 10.67 17: 9.86 18: 11.79 19: 9.74 20: 9.39 21: 9.48 22: 11.97 23: 11.42 24: 9.77 25: 10.64 26: 9.52 27: 9.23 28: 8.85 29: 8.86 30: 11.98 31: 10.84 32: 12.89 33: 16.94 34: 13.88 35: 18.80 36: 9.76 37: 12.17 38: 16.19 39: 17.06 40: 10.07 41: 20.30 42: 13.81 43: 10.92 44: 19.81 45: 15.78 46: 10.68 47: 11.04 48: 11.76 49: 11.07 50: 16.86 51: 9.44 52: 4.13 53: 12.50 54: 12.14 55: 5.92 56: 13.87 57: 24.76 58: 8.28 59: 19.02 60: 17.56 61: 11.76 62: 9.49 63: 10.59 64: 11.95 65: 11.98 66: 9.51 67: 12.17 68: 10.27 69: 10.16 70: 9.71 71: 11.28 72: 11.45 73: 11.37 74: 10.77 75: 9.51 76: 10.09 77: 9.29 78: 9.42 79: 9.18 80: 8.48 81: 10.42 82: 9.73 83: 8.34 84: 9.20 85: 9.31 86: 8.88 87: 8.41 88: 9.61 89: 10.09 90: 8.31 91: 9.23 92: 8.86 93: 8.89 94: 9.73 95: 9.28 96: 7.93 97: 10.39 98: 9.09 99: 9.39 100: 10.34 101: 8.59 102: 9.87 103: 8.86 104: 9.07 105: 8.87 106: 8.82 107: 9.27 108: 7.78 109: 8.15 110: 7.56 111: 2.57 112: 2.28 113: 2.18 114: 6.99 115: 4.88 116: 6.90 117: 6.48 118: 6.38 119: 5.29 120: 7.36 121: 7.36 122: 7.00 123: 6.44 124: 6.96 125: 5.91 126: 6.39 127: 5.38 128: 4.25 129: 3.88 130: 3.07 131: 4.76 132: 7.01 133: 7.47 134: 7.04 135: 7.30 136: 7.26 137: 7.01 138: 7.13 139: 7.38 140: 7.23 141: 7.46 142: 7.39 143: 7.55 144: 6.67 145: 6.44 146: 7.57 147: 7.75 148: 7.91 149: 8.00 150: 8.50 151: 7.37 152: 7.11 153: 7.44 154: 6.16 155: 7.02 156: 5.44 157: 5.35 158: 6.88 159: 7.43 160: 6.97 161: 8.32 162: 22.41 163: 6.60 164: 8.47 165: 7.83 166: 8.45 167: 6.54 168: 8.41 169: 6.89 170: 8.52 171: 5.57 172: 7.77 173: 8.56 174: 7.11 175: 8.70 176: 8.62 177: 6.12 178: 6.60 179: 8.67 180: 4.81 181: 6.82 182: 7.38 183: 7.52 184: 7.11 185: 4.86 186: 6.90 187: 7.87 188: 7.47 189: 8.80 190: 7.65 191: 7.18 192: 7.65 193: 7.23 194: 6.03 195: 8.80 196: 8.89 197: 4.95 198: 9.20 199: 8.08 200: 6.28 201: 6.85 202: 7.75 203: 5.69 204: 6.87 205: 6.90 206: 6.09 207: 6.12 208: 6.08 209: 4.26 210: 5.52 211: 8.53 212: 8.20 213: 5.28 214: 5.05 215: 7.21 216: 8.39 217: 4.44 218: 6.05 219: 5.95 220: 4.08 221: 5.08 222: 4.99 223: 4.62 224: 4.62 225: 4.99 226: 4.47 227: 4.46 228: 3.90 229: 3.36 230: 2.94 231: 4.58 232: 4.44 233: 5.84 234: 4.69 235: 2.95 236: 3.68 237: 3.22 238: 6.23 239: 5.90 240: 3.73 241: 4.20 242: 3.24 243: 4.23 244: 4.01 245: 3.80 246: 3.93 247: 3.84 248: 3.53 249: 3.86 250: 4.48 251: 4.89 252: 4.61 253: 4.54 254: 4.92 255: 4.40 256: 3.86 257: 4.35 258: 4.39 259: 4.34 260: 4.21 261: 4.25 262: 4.01 263: 4.25 264: 4.09 265: 4.60 266: 4.33 267: 4.48 268: 4.14 269: 4.36 270: 4.86 271: 4.73 272: 4.18 273: 4.24 274: 4.03 275: 4.10 276: 4.17 277: 4.52 278: 4.59 279: 4.47 280: 4.05 281: 4.12 282: 4.62 283: 4.57 284: 4.10 285: 4.25 286: 3.16 287: 3.12 288: 3.12 289: 1.95 290: 1.90 291: 1.91 292: 1.90 293: 1.90 294: 1.92 295: 1.89 296: 1.85 297: 1.86 298: 1.89 299: 1.86 300: 1.89 301: 1.88 302: 1.94 303: 1.90 304: 1.90 305: 1.90 306: 1.96 307: 1.91 308: 1.96 309: 1.96 310: 2.01 311: 1.86 312: 1.87 313: 1.84 314: 1.84 315: 1.81 316: 1.55 317: 1.69 318: 1.95 319: 1.77 320: 1.61 321: 1.60 322: 1.88 323: 1.87 324: 1.67 325: 1.62 326: 2.00 327: 1.98 328: 2.01 329: 1.85 330: 1.76 331: 1.74 332: 1.71 333: 1.71 334: 1.72 335: 1.76 336: 1.73 337: 1.72 338: 1.71 339: 1.72 340: 1.80 341: 1.88 342: 1.75 343: 1.73 344: 1.77 345: 1.45 346: 1.75 347: 1.75 348: 1.75 349: 1.80 350: 1.82 351: 1.64 352: 1.65 353: 1.60 354: 1.74 355: 1.67 356: 1.61 357: 1.96 358: 1.71 359: 1.69 360: 1.71 361: 1.82 362: 1.80 363: 1.76 364: 1.82 365: 1.75 366: 1.59 367: 1.96 368: 1.83 369: 1.88 370: 1.95 371: 1.89 372: 1.97 373: 1.72 374: 1.87 375: 1.69 376: 1.78 377: 1.81 378: 1.87 379: 1.87 380: 1.86 381: 1.53 382: 1.56 383: 1.70 384: 1.60 385: 1.51 386: 1.76 387: 1.53 388: 1.65 389: 1.59 390: 1.75 391: 1.77 392: 1.71 393: 1.58 394: 1.80 395: 1.64 396: 1.69 397: 1.60 398: 1.64 399: 1.67 400: 1.55 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372: 0.00 373: 0.00 374: 0.00 375: 0.00 376: 0.00 377: 0.00 378: 0.00 379: 0.00 380: 0.00 381: 0.00 382: 0.00 383: 0.00 384: 0.00 385: 0.00 386: 0.00 387: 0.00 388: 0.00 389: 0.00 390: 0.00 391: 0.00 392: 0.00 393: 0.00 394: 0.00 395: 0.00 396: 0.00 397: 0.00 398: 0.00 399: 0.00 400: 0.00 401: 0.00 402: 0.00 403: 0.00 404: 0.00 405: 0.00 406: 0.00 407: 0.00 408: 0.00 409: 0.00 410: 0.00 411: 0.00 412: 0.00 413: 0.00 414: 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 inverting freq 1 5.4362911745153566 ................................................... : SETUP : :.................................................: : # frequencies 408 : : # 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 5.44 -2.74956 ( 0.01%) -1.71381 ( 99.99%) -1.71396 2 7.29 -2.57612 ( 0.05%) -1.62711 ( 99.95%) -1.62753 3 12.60 -2.25168 ( 0.40%) -1.46488 ( 99.60%) -1.46803 4 19.93 -1.97998 ( 2.46%) -1.32897 ( 97.54%) -1.34501 5 24.97 -1.84668 ( 5.85%) -1.26226 ( 94.15%) -1.29647 6 26.37 -1.81423 ( 7.19%) -1.24602 ( 92.81%) -1.28685 7 33.64 -1.67029 ( 17.01%) -1.17393 ( 82.99%) -1.25835 8 36.42 -1.62341 ( 21.96%) -1.15043 ( 78.04%) -1.25432 9 39.23 -1.57953 ( 27.47%) -1.12843 ( 72.53%) -1.25237 10 41.28 -1.54934 ( 31.73%) -1.11329 ( 68.27%) -1.25165 11 44.20 -1.50900 ( 37.92%) -1.09305 ( 62.08%) -1.25078 12 49.03 -1.44789 ( 48.04%) -1.06236 ( 51.96%) -1.24755 13 52.92 -1.40289 ( 55.64%) -1.03975 ( 44.36%) -1.24182 14 60.53 -1.32373 ( 68.23%) -0.99993 ( 31.77%) -1.22087 15 60.87 -1.32047 ( 68.71%) -0.99828 ( 31.29%) -1.21966 16 66.96 -1.26442 ( 76.28%) -0.97004 ( 23.72%) -1.19459 17 70.54 -1.23377 ( 79.85%) -0.95457 ( 20.15%) -1.17751 18 76.57 -1.18575 ( 84.61%) -0.93031 ( 15.39%) -1.14645 19 80.86 -1.15384 ( 87.24%) -0.91416 ( 12.76%) -1.12326 20 84.03 -1.13135 ( 88.86%) -0.90276 ( 11.14%) -1.10588 21 91.22 -1.08340 ( 91.72%) -0.87843 ( 8.28%) -1.06643 22 92.99 -1.07222 ( 92.29%) -0.87275 ( 7.71%) -1.05683 23 95.25 -1.05819 ( 92.94%) -0.86561 ( 7.06%) -1.04460 24 98.35 -1.03959 ( 93.74%) -0.85614 ( 6.26%) -1.02810 25 102.73 -1.01429 ( 94.69%) -0.84324 ( 5.31%) -1.00520 26 103.74 -1.00857 ( 94.88%) -0.84032 ( 5.12%) -0.99995 27 111.65 -0.96599 ( 96.13%) -0.81855 ( 3.87%) -0.96029 28 118.72 -0.93057 ( 96.95%) -0.80038 ( 3.05%) -0.92660 29 137.94 -0.84444 ( 98.30%) -0.75593 ( 1.70%) -0.84294 30 147.23 -0.80731 ( 98.69%) -0.73662 ( 1.31%) -0.80638 31 151.74 -0.79018 ( 98.83%) -0.72767 ( 1.17%) -0.78945 32 154.07 -0.78157 ( 98.90%) -0.72317 ( 1.10%) -0.78093 33 162.02 -0.75314 ( 99.10%) -0.70825 ( 0.90%) -0.75274 34 166.59 -0.73749 ( 99.20%) -0.70001 ( 0.80%) -0.73719 35 167.60 -0.73411 ( 99.21%) -0.69822 ( 0.79%) -0.73383 36 176.04 -0.70660 ( 99.35%) -0.68366 ( 0.65%) -0.70645 37 178.59 -0.69860 ( 99.39%) -0.67941 ( 0.61%) -0.69848 38 184.86 -0.67941 ( 99.47%) -0.66919 ( 0.53%) -0.67936 39 197.50 -0.64289 ( 99.59%) -0.64960 ( 0.41%) -0.64292 40 205.44 -0.62129 ( 99.65%) -0.63792 ( 0.35%) -0.62135 41 213.55 -0.60020 ( 99.70%) -0.62645 ( 0.30%) -0.60028 42 216.65 -0.59239 ( 99.72%) -0.62218 ( 0.28%) -0.59248 43 219.01 -0.58653 ( 99.73%) -0.61897 ( 0.27%) -0.58662 44 226.07 -0.56945 ( 99.76%) -0.60958 ( 0.24%) -0.56955 45 227.43 -0.56623 ( 99.77%) -0.60779 ( 0.23%) -0.56632 46 231.51 -0.55672 ( 99.78%) -0.60253 ( 0.22%) -0.55682 47 240.52 -0.53638 ( 99.81%) -0.59122 ( 0.19%) -0.53648 48 246.43 -0.52354 ( 99.83%) -0.58402 ( 0.17%) -0.52364 49 247.89 -0.52042 ( 99.83%) -0.58227 ( 0.17%) -0.52053 50 253.32 -0.50905 ( 99.85%) -0.57586 ( 0.15%) -0.50916 51 256.00 -0.50355 ( 99.85%) -0.57274 ( 0.15%) -0.50365 52 264.87 -0.48583 ( 99.87%) -0.56265 ( 0.13%) -0.48592 53 272.58 -0.47101 ( 99.89%) -0.55415 ( 0.11%) -0.47110 54 284.25 -0.44959 ( 99.90%) -0.54173 ( 0.10%) -0.44968 55 288.01 -0.44293 ( 99.91%) -0.53783 ( 0.09%) -0.44302 56 292.85 -0.43454 ( 99.92%) -0.53290 ( 0.08%) -0.43462 57 295.85 -0.42941 ( 99.92%) -0.52988 ( 0.08%) -0.42949 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.112E+29 34554.693 208.604 220.705 ROT 0.952E+08 888.752 2.981 39.490 INT 0.107E+37 35443.446 211.585 260.195 TR 0.233E+29 1481.254 4.968 46.017 TOT 36924.6995 216.5529 306.2119 1281.1906 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.588433E-01 0.129699E+01 0.145491E+00 0.115150E+01 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -163.758821878300 Eh :: ::.................................................:: :: total energy -164.910322280701 Eh :: :: zero point energy 1.238148304698 Eh :: :: G(RRHO) w/o ZPVE -0.086647902296 Eh :: :: G(RRHO) contrib. 1.151500402402 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: imag cut-off (cm-1) : 5.00 found 1 significant imaginary frequency writing imag mode distorted coords to xtbhess.xyz for further optimization. optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -164.910322280701 Eh | | TOTAL ENTHALPY -163.613330721821 Eh | | TOTAL FREE ENERGY -163.758821878300 Eh | | GRADIENT NORM 0.000579843628 Eh/α | | HOMO-LUMO GAP 1.807345836949 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:31:21.415 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 1 min, 17.289 sec * cpu-time: 0 d, 0 h, 14 min, 53.487 sec * ratio c/w: 11.560 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.398 sec * cpu-time: 0 d, 0 h, 0 min, 4.774 sec * ratio c/w: 11.988 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 19.888 sec * cpu-time: 0 d, 0 h, 3 min, 51.737 sec * ratio c/w: 11.652 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 56.591 sec * cpu-time: 0 d, 0 h, 10 min, 54.196 sec * ratio c/w: 11.560 speedup