----------------------------------------------------------- | ===================== | | 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 12:29:33.554 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node317 coordinate file : orca.xyz omp threads : 12 molecular fragmentation (1/2 indicates fragments): 111111111111111111111111111111111111111111111111111111111111111111111121 1111111111111122 # atoms in fragment 1/2: 85 3 fragment masses (1/2) : 811.64 29.02 CMA distance (Bohr) : 4.340 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 259 : : # atomic orbitals 258 : : # shells 144 : : # electrons 285 : : 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 -161.6261415 -0.161626E+03 0.658E+00 1.47 0.0 T 2 -159.7112608 0.191488E+01 0.674E+00 0.08 1.0 T 3 -161.3413980 -0.163014E+01 0.416E+00 0.41 1.0 T 4 -162.7534014 -0.141200E+01 0.340E+00 0.38 1.0 T 5 -161.8984901 0.854911E+00 0.340E+00 0.20 1.0 T 6 -162.9223671 -0.102388E+01 0.207E+00 0.98 1.0 T 7 -162.9539684 -0.316013E-01 0.929E-01 0.92 1.0 T 8 -162.9673175 -0.133490E-01 0.733E-01 1.06 1.0 T 9 -162.9687000 -0.138256E-02 0.674E-01 1.02 1.0 T 10 -162.9711406 -0.244062E-02 0.427E-01 1.04 1.0 T 11 -162.9701814 0.959248E-03 0.259E-01 1.06 1.0 T 12 -162.9725670 -0.238566E-02 0.142E-01 1.04 1.0 T 13 -162.9729679 -0.400887E-03 0.971E-02 1.03 1.0 T 14 -162.9730949 -0.126977E-03 0.633E-02 1.02 1.0 T 15 -162.9732627 -0.167835E-03 0.510E-02 1.01 1.0 T 16 -162.9733320 -0.692682E-04 0.363E-02 1.00 1.0 T 17 -162.9734097 -0.776718E-04 0.972E-03 0.97 1.1 T 18 -162.9734120 -0.234753E-05 0.299E-03 0.98 3.6 T 19 -162.9734116 0.468832E-06 0.339E-03 0.98 3.1 T 20 -162.9734121 -0.510713E-06 0.157E-03 0.98 6.8 T 21 -162.9734122 -0.121376E-06 0.300E-04 0.98 35.6 T 22 -162.9734122 -0.213296E-08 0.119E-04 0.98 89.6 T *** convergence criteria satisfied after 22 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8476947 -23.0669 ... ... ... ... 137 2.0000 -0.4136378 -11.2557 138 2.0000 -0.4109354 -11.1821 139 2.0000 -0.4094587 -11.1419 140 2.0000 -0.4048280 -11.0159 141 2.0000 -0.3984717 -10.8430 142 1.9760 -0.3508327 -9.5466 143 1.0240 -0.3437957 -9.3552 (HOMO) 144 -0.3078435 -8.3768 (LUMO) 145 -0.3059481 -8.3253 146 -0.3038079 -8.2670 147 -0.2988132 -8.1311 148 -0.2966389 -8.0720 ... ... ... 258 1.1616629 31.6105 ------------------------------------------------------------- HL-Gap 0.0359522 Eh 0.9783 eV Fermi-level -0.3366000 Eh -9.1594 eV SCC (total) 0 d, 0 h, 0 min, 0.306 sec SCC setup ... 0 min, 0.003 sec ( 0.978%) Dispersion ... 0 min, 0.003 sec ( 0.941%) classical contributions ... 0 min, 0.000 sec ( 0.064%) integral evaluation ... 0 min, 0.011 sec ( 3.564%) iterations ... 0 min, 0.249 sec ( 81.365%) molecular gradient ... 0 min, 0.039 sec ( 12.624%) printout ... 0 min, 0.001 sec ( 0.447%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -161.106890592406 Eh :: :: total w/o Gsasa/hb -161.064222375159 Eh :: :: gradient norm 0.103244518636 Eh/a0 :: :: HOMO-LUMO gap 0.978309440460 eV :: ::.................................................:: :: SCC energy -162.973412200637 Eh :: :: -> isotropic ES 0.337760699427 Eh :: :: -> anisotropic ES -0.011698819383 Eh :: :: -> anisotropic XC 0.068185758944 Eh :: :: -> dispersion -0.132453358561 Eh :: :: -> Gsolv -0.093951194543 Eh :: :: -> Gelec -0.051282977296 Eh :: :: -> Gsasa -0.047192097118 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.861743175404 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000902 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 264 : : ANC micro-cycles 20 : : degrees of freedom 258 : :.................................................: : 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 1.0030023378155114E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010087 0.010161 0.010232 0.010262 0.010333 0.010417 0.010687 0.010786 0.010946 0.011053 0.011330 Highest eigenvalues 2.099561 2.105663 2.208273 2.211745 2.232901 2.341206 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -162.9734122 -0.162973E+03 0.599E-05 0.98 0.0 T 2 -162.9734122 -0.151772E-10 0.985E-05 0.98 108.2 T 3 -162.9734122 -0.897273E-10 0.411E-05 0.98 259.6 T SCC iter. ... 0 min, 0.036 sec gradient ... 0 min, 0.039 sec * total energy : -161.1068906 Eh change -0.7096901E-09 Eh gradient norm : 0.1032447 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4083918 α lambda -0.2421431E-01 maximum displ.: 0.1045609 α in ANC's #64, #81, #23, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -163.0676544 -0.163068E+03 0.474E-01 1.08 0.0 T 2 -163.0601443 0.751008E-02 0.901E-01 1.04 1.0 T 3 -163.0719309 -0.117866E-01 0.258E-01 1.04 1.0 T 4 -163.0722790 -0.348054E-03 0.141E-01 1.05 1.0 T 5 -163.0723564 -0.773984E-04 0.113E-01 1.05 1.0 T 6 -163.0724059 -0.494720E-04 0.253E-02 1.06 1.0 T 7 -163.0724259 -0.199953E-04 0.110E-02 1.05 1.0 T 8 -163.0724269 -0.105149E-05 0.680E-03 1.05 1.6 T 9 -163.0724270 -0.139748E-06 0.439E-03 1.05 2.4 T 10 -163.0724272 -0.190994E-06 0.280E-03 1.05 3.8 T 11 -163.0724274 -0.151904E-06 0.788E-04 1.05 13.5 T 12 -163.0724274 -0.166731E-07 0.452E-04 1.05 23.6 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.038 sec * total energy : -161.1230295 Eh change -0.1613886E-01 Eh gradient norm : 0.0441113 Eh/α predicted -0.1413077E-01 ( -12.44%) displ. norm : 0.5910742 α lambda -0.1498329E-01 maximum displ.: 0.1847637 α in ANC's #23, #64, #24, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -163.1533601 -0.163153E+03 0.784E-01 1.00 0.0 T 2 -163.1425344 0.108257E-01 0.139E+00 0.94 1.0 T 3 -163.1612309 -0.186966E-01 0.380E-01 0.95 1.0 T 4 -163.1617935 -0.562539E-03 0.190E-01 0.96 1.0 T 5 -163.1618661 -0.726149E-04 0.129E-01 0.98 1.0 T 6 -163.1619804 -0.114291E-03 0.257E-02 0.97 1.0 T 7 -163.1619980 -0.176649E-04 0.131E-02 0.97 1.0 T 8 -163.1619996 -0.153105E-05 0.766E-03 0.97 1.4 T 9 -163.1619998 -0.172922E-06 0.346E-03 0.97 3.1 T 10 -163.1619999 -0.101258E-06 0.296E-03 0.97 3.6 T 11 -163.1620001 -0.204833E-06 0.761E-04 0.97 14.0 T 12 -163.1620001 -0.596069E-08 0.519E-04 0.97 20.5 T SCC iter. ... 0 min, 0.133 sec gradient ... 0 min, 0.039 sec * total energy : -161.1234765 Eh change -0.4470596E-03 Eh gradient norm : 0.0605043 Eh/α predicted -0.1010894E-01 (2161.21%) displ. norm : 0.3301487 α lambda -0.1062534E-01 maximum displ.: 0.1614148 α in ANC's #23, #24, #22, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -163.1376517 -0.163138E+03 0.431E-01 1.04 0.0 T 2 -163.1351180 0.253366E-02 0.762E-01 1.08 1.0 T 3 -163.1397789 -0.466085E-02 0.267E-01 1.07 1.0 T 4 -163.1399319 -0.153048E-03 0.143E-01 1.08 1.0 T 5 -163.1400594 -0.127448E-03 0.508E-02 1.07 1.0 T 6 -163.1400942 -0.348067E-04 0.200E-02 1.07 1.0 T 7 -163.1400981 -0.389821E-05 0.482E-03 1.07 2.2 T 8 -163.1400983 -0.196469E-06 0.306E-03 1.07 3.5 T 9 -163.1400983 -0.484764E-07 0.174E-03 1.07 6.1 T 10 -163.1400984 -0.787815E-07 0.128E-03 1.07 8.3 T 11 -163.1400984 -0.377349E-07 0.488E-04 1.07 21.9 T 12 -163.1400984 -0.163652E-09 0.354E-04 1.07 30.1 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.038 sec * total energy : -161.1287888 Eh change -0.5312303E-02 Eh gradient norm : 0.0242689 Eh/α predicted -0.5891065E-02 ( 10.89%) displ. norm : 0.2524605 α lambda -0.1536886E-02 maximum displ.: 0.1075440 α in ANC's #14, #42, #16, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -163.1273639 -0.163127E+03 0.126E-01 1.07 0.0 T 2 -163.1271340 0.229887E-03 0.200E-01 1.04 1.0 T 3 -163.1276013 -0.467281E-03 0.478E-02 1.05 1.0 T 4 -163.1275881 0.131551E-04 0.498E-02 1.05 1.0 T 5 -163.1276061 -0.179615E-04 0.275E-02 1.05 1.0 T 6 -163.1276086 -0.252073E-05 0.126E-02 1.05 1.0 T 7 -163.1276113 -0.273534E-05 0.216E-03 1.05 4.9 T 8 -163.1276114 -0.670305E-07 0.193E-03 1.05 5.5 T 9 -163.1276114 -0.237796E-07 0.111E-03 1.05 9.6 T 10 -163.1276114 -0.911302E-08 0.288E-04 1.05 37.0 T 11 -163.1276114 -0.141378E-08 0.170E-04 1.05 62.8 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.039 sec * total energy : -161.1297465 Eh change -0.9576774E-03 Eh gradient norm : 0.0085598 Eh/α predicted -0.8175904E-03 ( -14.63%) displ. norm : 0.3366252 α lambda -0.1096659E-02 maximum displ.: 0.1212502 α in ANC's #14, #30, #26, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -163.1304559 -0.163130E+03 0.133E-01 1.05 0.0 T 2 -163.1299748 0.481070E-03 0.251E-01 1.02 1.0 T 3 -163.1308100 -0.835239E-03 0.651E-02 1.03 1.0 T 4 -163.1308172 -0.720440E-05 0.440E-02 1.03 1.0 T 5 -163.1308285 -0.112740E-04 0.417E-02 1.03 1.0 T 6 -163.1308385 -0.999599E-05 0.697E-03 1.03 1.5 T 7 -163.1308401 -0.158247E-05 0.231E-03 1.03 4.6 T 8 -163.1308402 -0.632432E-07 0.232E-03 1.03 4.6 T 9 -163.1308402 -0.195934E-07 0.116E-03 1.03 9.2 T 10 -163.1308402 -0.206798E-07 0.398E-04 1.03 26.8 T 11 -163.1308402 -0.139707E-08 0.242E-04 1.03 44.1 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.038 sec * total energy : -161.1304887 Eh change -0.7422445E-03 Eh gradient norm : 0.0137624 Eh/α predicted -0.6106134E-03 ( -17.73%) displ. norm : 0.3445725 α lambda -0.7324572E-03 maximum displ.: 0.1407999 α in ANC's #14, #16, #4, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -163.1345421 -0.163135E+03 0.170E-01 1.00 0.0 T 2 -163.1342731 0.268999E-03 0.316E-01 0.99 1.0 T 3 -163.1347017 -0.428558E-03 0.817E-02 0.99 1.0 T 4 -163.1347078 -0.613125E-05 0.643E-02 0.99 1.0 T 5 -163.1347218 -0.139547E-04 0.233E-02 0.99 1.0 T 6 -163.1347249 -0.309162E-05 0.685E-03 0.99 1.6 T 7 -163.1347252 -0.377688E-06 0.261E-03 0.99 4.1 T 8 -163.1347252 -0.105660E-07 0.240E-03 0.99 4.4 T 9 -163.1347253 -0.467413E-07 0.104E-03 0.99 10.2 T 10 -163.1347253 -0.164352E-07 0.317E-04 0.99 33.6 T 11 -163.1347253 -0.148077E-09 0.279E-04 0.99 38.2 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.039 sec * total energy : -161.1309252 Eh change -0.4364203E-03 Eh gradient norm : 0.0122180 Eh/α predicted -0.4097695E-03 ( -6.11%) displ. norm : 0.2721149 α lambda -0.4645429E-03 maximum displ.: 0.0875490 α in ANC's #14, #15, #16, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -163.1415429 -0.163142E+03 0.780E-02 0.97 0.0 T 2 -163.1415315 0.113935E-04 0.116E-01 0.97 1.0 T 3 -163.1415758 -0.443068E-04 0.408E-02 0.97 1.0 T 4 -163.1415737 0.209114E-05 0.442E-02 0.97 1.0 T 5 -163.1415782 -0.440883E-05 0.109E-02 0.97 1.0 T 6 -163.1415797 -0.153287E-05 0.524E-03 0.97 2.0 T 7 -163.1415798 -0.124277E-06 0.185E-03 0.97 5.8 T 8 -163.1415798 0.961251E-09 0.172E-03 0.97 6.2 T 9 -163.1415798 -0.121215E-07 0.673E-04 0.97 15.8 T 10 -163.1415798 -0.642245E-08 0.202E-04 0.97 52.8 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.038 sec * total energy : -161.1312037 Eh change -0.2785039E-03 Eh gradient norm : 0.0069216 Eh/α predicted -0.2494931E-03 ( -10.42%) displ. norm : 0.2775348 α lambda -0.3382105E-03 maximum displ.: 0.0952900 α in ANC's #16, #4, #14, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -163.1415655 -0.163142E+03 0.991E-02 0.95 0.0 T 2 -163.1415022 0.633184E-04 0.169E-01 0.94 1.0 T 3 -163.1415998 -0.976772E-04 0.474E-02 0.94 1.0 T 4 -163.1415987 0.110807E-05 0.478E-02 0.94 1.0 T 5 -163.1416041 -0.535591E-05 0.856E-03 0.94 1.2 T 6 -163.1416052 -0.106312E-05 0.413E-03 0.94 2.6 T 7 -163.1416052 -0.642281E-07 0.183E-03 0.94 5.8 T 8 -163.1416052 -0.562468E-08 0.170E-03 0.94 6.3 T 9 -163.1416052 -0.111593E-07 0.517E-04 0.94 20.6 T 10 -163.1416052 -0.377455E-08 0.192E-04 0.94 55.6 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.039 sec * total energy : -161.1314563 Eh change -0.2526827E-03 Eh gradient norm : 0.0067976 Eh/α predicted -0.1821482E-03 ( -27.91%) displ. norm : 0.3754704 α lambda -0.3626660E-03 maximum displ.: 0.1337128 α in ANC's #16, #4, #15, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -163.1394080 -0.163139E+03 0.105E-01 0.92 0.0 T 2 -163.1393773 0.306836E-04 0.138E-01 0.92 1.0 T 3 -163.1394451 -0.677848E-04 0.512E-02 0.92 1.0 T 4 -163.1394356 0.953393E-05 0.695E-02 0.92 1.0 T 5 -163.1394476 -0.119840E-04 0.156E-02 0.92 1.0 T 6 -163.1394502 -0.260524E-05 0.416E-03 0.92 2.6 T 7 -163.1394503 -0.122193E-06 0.199E-03 0.92 5.4 T 8 -163.1394503 -0.744959E-08 0.198E-03 0.92 5.4 T 9 -163.1394503 -0.190410E-07 0.652E-04 0.92 16.4 T 10 -163.1394503 -0.821953E-08 0.229E-04 0.92 46.6 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.039 sec * total energy : -161.1317156 Eh change -0.2592886E-03 Eh gradient norm : 0.0071334 Eh/α predicted -0.2069208E-03 ( -20.20%) displ. norm : 0.3298362 α lambda -0.2507335E-03 maximum displ.: 0.1207194 α in ANC's #15, #4, #16, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -163.1377704 -0.163138E+03 0.733E-02 0.91 0.0 T 2 -163.1377680 0.240826E-05 0.723E-02 0.90 1.0 T 3 -163.1377863 -0.183328E-04 0.438E-02 0.91 1.0 T 4 -163.1377812 0.505497E-05 0.468E-02 0.91 1.0 T 5 -163.1377887 -0.748521E-05 0.128E-02 0.91 1.0 T 6 -163.1377903 -0.154221E-05 0.298E-03 0.91 3.6 T 7 -163.1377903 -0.611064E-07 0.139E-03 0.90 7.7 T 8 -163.1377903 -0.967520E-08 0.117E-03 0.90 9.1 T 9 -163.1377904 -0.125463E-07 0.557E-04 0.90 19.1 T 10 -163.1377904 -0.214777E-08 0.191E-04 0.90 55.9 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.038 sec * total energy : -161.1319014 Eh change -0.1857301E-03 Eh gradient norm : 0.0053985 Eh/α predicted -0.1390159E-03 ( -25.15%) displ. norm : 0.3262122 α lambda -0.2282810E-03 maximum displ.: 0.1212343 α in ANC's #4, #15, #8, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -163.1370975 -0.163137E+03 0.640E-02 0.91 0.0 T 2 -163.1371003 -0.281044E-05 0.461E-02 0.90 1.0 T 3 -163.1370926 0.768845E-05 0.608E-02 0.90 1.0 T 4 -163.1371045 -0.119091E-04 0.293E-02 0.90 1.0 T 5 -163.1371153 -0.107818E-04 0.114E-02 0.90 1.0 T 6 -163.1371171 -0.181460E-05 0.334E-03 0.90 3.2 T 7 -163.1371172 -0.120483E-06 0.127E-03 0.90 8.4 T 8 -163.1371173 -0.200190E-07 0.610E-04 0.90 17.5 T 9 -163.1371173 -0.863426E-08 0.288E-04 0.90 37.1 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.038 sec * total energy : -161.1320686 Eh change -0.1672418E-03 Eh gradient norm : 0.0038772 Eh/α predicted -0.1262958E-03 ( -24.48%) displ. norm : 0.2991562 α lambda -0.1819542E-03 maximum displ.: 0.1176432 α in ANC's #4, #2, #6, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -163.1379270 -0.163138E+03 0.568E-02 0.90 0.0 T 2 -163.1379243 0.264343E-05 0.481E-02 0.90 1.0 T 3 -163.1379331 -0.880008E-05 0.388E-02 0.90 1.0 T 4 -163.1379372 -0.401162E-05 0.234E-02 0.90 1.0 T 5 -163.1379414 -0.427006E-05 0.807E-03 0.90 1.3 T 6 -163.1379420 -0.580745E-06 0.370E-03 0.90 2.9 T 7 -163.1379421 -0.977673E-07 0.148E-03 0.90 7.2 T 8 -163.1379421 -0.161961E-07 0.862E-04 0.90 12.4 T 9 -163.1379421 -0.249608E-08 0.478E-04 0.90 22.3 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.038 sec * total energy : -161.1321941 Eh change -0.1254862E-03 Eh gradient norm : 0.0043221 Eh/α predicted -0.9912590E-04 ( -21.01%) displ. norm : 0.2814066 α lambda -0.1294216E-03 maximum displ.: 0.1285324 α in ANC's #4, #2, #6, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -163.1382624 -0.163138E+03 0.524E-02 0.89 0.0 T 2 -163.1382649 -0.258125E-05 0.415E-02 0.89 1.0 T 3 -163.1382621 0.285437E-05 0.496E-02 0.89 1.0 T 4 -163.1382670 -0.495501E-05 0.263E-02 0.89 1.0 T 5 -163.1382712 -0.416381E-05 0.785E-03 0.89 1.4 T 6 -163.1382716 -0.431129E-06 0.178E-03 0.89 6.0 T 7 -163.1382717 -0.785012E-07 0.112E-03 0.89 9.5 T 8 -163.1382717 -0.236688E-07 0.693E-04 0.89 15.4 T 9 -163.1382717 -0.114881E-08 0.374E-04 0.89 28.5 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.039 sec * total energy : -161.1322764 Eh change -0.8229153E-04 Eh gradient norm : 0.0055620 Eh/α predicted -0.6983968E-04 ( -15.13%) displ. norm : 0.2438469 α lambda -0.1353040E-03 maximum displ.: 0.1136107 α in ANC's #4, #6, #2, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -163.1418568 -0.163142E+03 0.414E-02 0.89 0.0 T 2 -163.1418525 0.422985E-05 0.556E-02 0.89 1.0 T 3 -163.1418654 -0.128826E-04 0.220E-02 0.89 1.0 T 4 -163.1418631 0.229769E-05 0.269E-02 0.89 1.0 T 5 -163.1418658 -0.272719E-05 0.701E-03 0.89 1.5 T 6 -163.1418662 -0.386299E-06 0.288E-03 0.89 3.7 T 7 -163.1418663 -0.606195E-07 0.871E-04 0.89 12.2 T 8 -163.1418663 -0.987927E-08 0.730E-04 0.89 14.6 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.039 sec * total energy : -161.1323468 Eh change -0.7039894E-04 Eh gradient norm : 0.0056085 Eh/α predicted -0.7168059E-04 ( 1.82%) displ. norm : 0.2192322 α lambda -0.1009790E-03 maximum displ.: 0.1235863 α in ANC's #4, #2, #6, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -163.1416362 -0.163142E+03 0.387E-02 0.88 0.0 T 2 -163.1416332 0.305367E-05 0.526E-02 0.88 1.0 T 3 -163.1416397 -0.653824E-05 0.252E-02 0.88 1.0 T 4 -163.1416384 0.131348E-05 0.247E-02 0.88 1.0 T 5 -163.1416407 -0.227023E-05 0.332E-03 0.88 3.2 T 6 -163.1416409 -0.221656E-06 0.194E-03 0.88 5.5 T 7 -163.1416409 -0.204992E-07 0.683E-04 0.88 15.6 T 8 -163.1416409 -0.165517E-08 0.566E-04 0.88 18.9 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.038 sec * total energy : -161.1324196 Eh change -0.7278803E-04 Eh gradient norm : 0.0029987 Eh/α predicted -0.5291876E-04 ( -27.30%) displ. norm : 0.2131594 α lambda -0.1105084E-03 maximum displ.: 0.1191198 α in ANC's #4, #2, #6, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -163.1414237 -0.163141E+03 0.348E-02 0.87 0.0 T 2 -163.1414182 0.553172E-05 0.590E-02 0.87 1.0 T 3 -163.1414281 -0.987023E-05 0.184E-02 0.87 1.0 T 4 -163.1414267 0.134345E-05 0.211E-02 0.87 1.0 T 5 -163.1414287 -0.194620E-05 0.296E-03 0.87 3.6 T 6 -163.1414288 -0.146212E-06 0.196E-03 0.87 5.4 T 7 -163.1414288 -0.230456E-07 0.709E-04 0.87 15.0 T 8 -163.1414288 -0.123254E-08 0.604E-04 0.87 17.7 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.038 sec * total energy : -161.1325029 Eh change -0.8334968E-04 Eh gradient norm : 0.0036821 Eh/α predicted -0.5777036E-04 ( -30.69%) displ. norm : 0.2701004 α lambda -0.1058032E-03 maximum displ.: 0.1486630 α in ANC's #4, #2, #6, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -163.1403526 -0.163140E+03 0.433E-02 0.87 0.0 T 2 -163.1403381 0.145064E-04 0.849E-02 0.86 1.0 T 3 -163.1403584 -0.202944E-04 0.202E-02 0.86 1.0 T 4 -163.1403563 0.211046E-05 0.211E-02 0.86 1.0 T 5 -163.1403592 -0.287821E-05 0.417E-03 0.86 2.6 T 6 -163.1403593 -0.143724E-06 0.210E-03 0.86 5.1 T 7 -163.1403594 -0.412820E-07 0.654E-04 0.86 16.3 T 8 -163.1403594 -0.181657E-08 0.337E-04 0.86 31.6 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.039 sec * total energy : -161.1325815 Eh change -0.7862331E-04 Eh gradient norm : 0.0031692 Eh/α predicted -0.5676663E-04 ( -27.80%) displ. norm : 0.3063349 α lambda -0.9018022E-04 maximum displ.: 0.1674380 α in ANC's #4, #6, #2, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -163.1393340 -0.163139E+03 0.458E-02 0.86 0.0 T 2 -163.1393187 0.153254E-04 0.879E-02 0.85 1.0 T 3 -163.1393397 -0.209768E-04 0.226E-02 0.85 1.0 T 4 -163.1393385 0.117164E-05 0.221E-02 0.85 1.0 T 5 -163.1393405 -0.195077E-05 0.519E-03 0.85 2.1 T 6 -163.1393407 -0.232458E-06 0.197E-03 0.85 5.4 T 7 -163.1393407 -0.247264E-07 0.599E-04 0.85 17.8 T 8 -163.1393407 -0.240465E-08 0.435E-04 0.85 24.5 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.039 sec * total energy : -161.1326527 Eh change -0.7117980E-04 Eh gradient norm : 0.0027224 Eh/α predicted -0.4932490E-04 ( -30.70%) displ. norm : 0.4071872 α lambda -0.1076562E-03 maximum displ.: 0.2230057 α in ANC's #4, #6, #2, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -163.1386437 -0.163139E+03 0.594E-02 0.85 0.0 T 2 -163.1386242 0.195383E-04 0.992E-02 0.84 1.0 T 3 -163.1386550 -0.308316E-04 0.339E-02 0.84 1.0 T 4 -163.1386505 0.446698E-05 0.334E-02 0.84 1.0 T 5 -163.1386569 -0.637037E-05 0.796E-03 0.84 1.3 T 6 -163.1386573 -0.434863E-06 0.279E-03 0.84 3.8 T 7 -163.1386574 -0.991764E-07 0.851E-04 0.84 12.5 T 8 -163.1386574 -0.511903E-08 0.673E-04 0.84 15.8 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.039 sec * total energy : -161.1327363 Eh change -0.8356621E-04 Eh gradient norm : 0.0027520 Eh/α predicted -0.6275853E-04 ( -24.90%) displ. norm : 0.4248263 α lambda -0.1089443E-03 maximum displ.: 0.2304696 α in ANC's #4, #6, #2, ... * RMSD in coord.: 0.4484311 α energy gain -0.2584570E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0043102200765061E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010103 0.010189 0.010317 0.010325 0.010424 0.010561 0.010791 0.010815 0.011084 0.011178 0.011333 Highest eigenvalues 2.179038 2.191399 2.291728 2.306204 2.358199 2.450835 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -163.1386506 -0.163139E+03 0.667E-02 0.83 0.0 T 2 -163.1386339 0.167085E-04 0.103E-01 0.83 1.0 T 3 -163.1386632 -0.292886E-04 0.398E-02 0.83 1.0 T 4 -163.1386616 0.158989E-05 0.400E-02 0.83 1.0 T 5 -163.1386660 -0.433458E-05 0.785E-03 0.83 1.4 T 6 -163.1386665 -0.546941E-06 0.324E-03 0.83 3.3 T 7 -163.1386666 -0.558534E-07 0.990E-04 0.83 10.8 T 8 -163.1386666 -0.492099E-08 0.831E-04 0.83 12.8 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.039 sec * total energy : -161.1328224 Eh change -0.8610538E-04 Eh gradient norm : 0.0034971 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0449681 α lambda -0.4550212E-04 maximum displ.: 0.0164402 α in ANC's #17, #9, #19, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -163.1402837 -0.163140E+03 0.182E-02 0.82 0.0 T 2 -163.1402811 0.258142E-05 0.346E-02 0.83 1.0 T 3 -163.1402851 -0.396042E-05 0.896E-03 0.83 1.2 T 4 -163.1402850 0.938471E-07 0.957E-03 0.83 1.1 T 5 -163.1402853 -0.271772E-06 0.137E-03 0.82 7.8 T 6 -163.1402853 -0.514114E-07 0.106E-03 0.83 10.0 T 7 -163.1402853 -0.864151E-08 0.366E-04 0.83 29.1 T 8 -163.1402853 -0.271967E-09 0.246E-04 0.83 43.4 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.039 sec * total energy : -161.1328594 Eh change -0.3700299E-04 Eh gradient norm : 0.0016381 Eh/α predicted -0.2350486E-04 ( -36.48%) displ. norm : 0.2618430 α lambda -0.1247173E-03 maximum displ.: 0.0987785 α in ANC's #17, #9, #20, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -163.1454283 -0.163145E+03 0.808E-02 0.81 0.0 T 2 -163.1454275 0.823210E-06 0.923E-02 0.81 1.0 T 3 -163.1454533 -0.258479E-04 0.381E-02 0.81 1.0 T 4 -163.1454524 0.910476E-06 0.252E-02 0.81 1.0 T 5 -163.1454564 -0.403662E-05 0.116E-02 0.81 1.0 T 6 -163.1454570 -0.549619E-06 0.370E-03 0.81 2.9 T 7 -163.1454572 -0.188313E-06 0.225E-03 0.81 4.7 T 8 -163.1454573 -0.897689E-07 0.570E-04 0.81 18.7 T 9 -163.1454573 -0.127261E-07 0.423E-04 0.81 25.2 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.038 sec * total energy : -161.1328158 Eh change 0.4360458E-04 Eh gradient norm : 0.0087447 Eh/α predicted -0.6425932E-04 (-247.37%) displ. norm : 0.0692940 α lambda -0.1947777E-03 maximum displ.: 0.0361121 α in ANC's #32, #9, #4, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -163.1444779 -0.163144E+03 0.649E-02 0.81 0.0 T 2 -163.1444409 0.370172E-04 0.125E-01 0.81 1.0 T 3 -163.1444951 -0.542318E-04 0.308E-02 0.81 1.0 T 4 -163.1444956 -0.501769E-06 0.277E-02 0.81 1.0 T 5 -163.1444983 -0.267889E-05 0.462E-03 0.81 2.3 T 6 -163.1444985 -0.210384E-06 0.150E-03 0.81 7.1 T 7 -163.1444985 -0.510556E-08 0.102E-03 0.81 10.4 T 8 -163.1444985 -0.740459E-08 0.798E-04 0.81 13.4 T 9 -163.1444985 -0.101838E-08 0.242E-04 0.81 44.1 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.039 sec * total energy : -161.1329297 Eh change -0.1138555E-03 Eh gradient norm : 0.0061675 Eh/α predicted -0.9785789E-04 ( -14.05%) displ. norm : 0.0460415 α lambda -0.7569333E-04 maximum displ.: 0.0156404 α in ANC's #36, #16, #37, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -163.1414690 -0.163141E+03 0.170E-02 0.81 0.0 T 2 -163.1414673 0.161955E-05 0.243E-02 0.81 1.0 T 3 -163.1414719 -0.461099E-05 0.977E-03 0.81 1.1 T 4 -163.1414717 0.212096E-06 0.993E-03 0.81 1.1 T 5 -163.1414720 -0.285295E-06 0.346E-03 0.81 3.1 T 6 -163.1414722 -0.147745E-06 0.159E-03 0.81 6.7 T 7 -163.1414722 -0.126806E-07 0.405E-04 0.81 26.3 T 8 -163.1414722 -0.202817E-08 0.334E-04 0.81 31.9 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.039 sec * total energy : -161.1329720 Eh change -0.4232634E-04 Eh gradient norm : 0.0017429 Eh/α predicted -0.3792753E-04 ( -10.39%) displ. norm : 0.0938575 α lambda -0.2564856E-04 maximum displ.: 0.0407780 α in ANC's #2, #9, #4, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -163.1404088 -0.163140E+03 0.292E-02 0.80 0.0 T 2 -163.1404048 0.397915E-05 0.459E-02 0.80 1.0 T 3 -163.1404119 -0.705803E-05 0.142E-02 0.80 1.0 T 4 -163.1404117 0.218087E-06 0.149E-02 0.80 1.0 T 5 -163.1404121 -0.461607E-06 0.467E-03 0.80 2.3 T 6 -163.1404123 -0.182238E-06 0.113E-03 0.80 9.5 T 7 -163.1404123 -0.120556E-07 0.602E-04 0.80 17.7 T 8 -163.1404123 -0.211813E-08 0.560E-04 0.80 19.1 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.038 sec * total energy : -161.1330024 Eh change -0.3045806E-04 Eh gradient norm : 0.0012907 Eh/α predicted -0.1287506E-04 ( -57.73%) displ. norm : 0.3107185 α lambda -0.5882461E-04 maximum displ.: 0.1292777 α in ANC's #2, #9, #4, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -163.1390258 -0.163139E+03 0.915E-02 0.79 0.0 T 2 -163.1389868 0.390113E-04 0.145E-01 0.79 1.0 T 3 -163.1390551 -0.683854E-04 0.428E-02 0.79 1.0 T 4 -163.1390507 0.441682E-05 0.522E-02 0.79 1.0 T 5 -163.1390572 -0.649973E-05 0.127E-02 0.79 1.0 T 6 -163.1390587 -0.146746E-05 0.420E-03 0.79 2.5 T 7 -163.1390588 -0.123942E-06 0.198E-03 0.79 5.4 T 8 -163.1390588 -0.135902E-07 0.170E-03 0.79 6.3 T 9 -163.1390588 -0.587642E-08 0.590E-04 0.79 18.1 T 10 -163.1390588 -0.597183E-08 0.213E-04 0.79 50.1 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.038 sec * total energy : -161.1330605 Eh change -0.5803538E-04 Eh gradient norm : 0.0019535 Eh/α predicted -0.3068007E-04 ( -47.14%) displ. norm : 0.2261999 α lambda -0.3162417E-04 maximum displ.: 0.1054559 α in ANC's #2, #9, #4, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -163.1401522 -0.163140E+03 0.660E-02 0.78 0.0 T 2 -163.1401310 0.211886E-04 0.107E-01 0.78 1.0 T 3 -163.1401714 -0.403594E-04 0.296E-02 0.78 1.0 T 4 -163.1401702 0.116622E-05 0.331E-02 0.78 1.0 T 5 -163.1401723 -0.207799E-05 0.101E-02 0.78 1.1 T 6 -163.1401732 -0.915237E-06 0.358E-03 0.78 3.0 T 7 -163.1401733 -0.896461E-07 0.150E-03 0.78 7.1 T 8 -163.1401733 -0.926667E-08 0.122E-03 0.78 8.8 T 9 -163.1401733 -0.211423E-08 0.479E-04 0.78 22.3 T 10 -163.1401733 -0.365301E-08 0.168E-04 0.78 63.6 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.039 sec * total energy : -161.1330952 Eh change -0.3469598E-04 Eh gradient norm : 0.0015764 Eh/α predicted -0.1617204E-04 ( -53.39%) displ. norm : 0.2956927 α lambda -0.4143851E-04 maximum displ.: 0.1450797 α in ANC's #2, #4, #7, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -163.1412166 -0.163141E+03 0.803E-02 0.78 0.0 T 2 -163.1411862 0.303811E-04 0.123E-01 0.77 1.0 T 3 -163.1412508 -0.646041E-04 0.274E-02 0.77 1.0 T 4 -163.1412468 0.404966E-05 0.268E-02 0.77 1.0 T 5 -163.1412521 -0.538049E-05 0.782E-03 0.77 1.4 T 6 -163.1412527 -0.556783E-06 0.418E-03 0.77 2.6 T 7 -163.1412528 -0.510339E-07 0.261E-03 0.77 4.1 T 8 -163.1412528 -0.126102E-07 0.192E-03 0.77 5.6 T 9 -163.1412528 -0.640443E-08 0.645E-04 0.77 16.5 T 10 -163.1412528 -0.618317E-08 0.206E-04 0.77 51.6 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.038 sec * total energy : -161.1331431 Eh change -0.4794601E-04 Eh gradient norm : 0.0019008 Eh/α predicted -0.2152530E-04 ( -55.11%) displ. norm : 0.4240558 α lambda -0.6209591E-04 maximum displ.: 0.2124501 α in ANC's #2, #4, #7, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -163.1415753 -0.163142E+03 0.106E-01 0.78 0.0 T 2 -163.1415201 0.552523E-04 0.169E-01 0.77 1.0 T 3 -163.1416362 -0.116098E-03 0.420E-02 0.77 1.0 T 4 -163.1416315 0.470260E-05 0.548E-02 0.77 1.0 T 5 -163.1416373 -0.587519E-05 0.177E-02 0.77 1.0 T 6 -163.1416398 -0.245197E-05 0.765E-03 0.77 1.4 T 7 -163.1416402 -0.445434E-06 0.250E-03 0.77 4.3 T 8 -163.1416402 -0.238044E-07 0.183E-03 0.77 5.8 T 9 -163.1416403 -0.417609E-08 0.845E-04 0.77 12.6 T 10 -163.1416403 -0.983718E-08 0.258E-04 0.77 41.2 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.039 sec * total energy : -161.1332152 Eh change -0.7210976E-04 Eh gradient norm : 0.0020311 Eh/α predicted -0.3353166E-04 ( -53.50%) displ. norm : 0.3500958 α lambda -0.7665815E-04 maximum displ.: 0.1777358 α in ANC's #2, #7, #4, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -163.1422654 -0.163142E+03 0.730E-02 0.78 0.0 T 2 -163.1422476 0.177928E-04 0.104E-01 0.77 1.0 T 3 -163.1422940 -0.464507E-04 0.298E-02 0.78 1.0 T 4 -163.1422896 0.446821E-05 0.277E-02 0.78 1.0 T 5 -163.1422953 -0.571813E-05 0.135E-02 0.78 1.0 T 6 -163.1422961 -0.780629E-06 0.549E-03 0.78 1.9 T 7 -163.1422962 -0.197052E-06 0.190E-03 0.78 5.6 T 8 -163.1422963 -0.109638E-07 0.134E-03 0.78 8.0 T 9 -163.1422963 -0.374166E-08 0.653E-04 0.78 16.3 T 10 -163.1422963 -0.552217E-08 0.180E-04 0.78 59.3 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.039 sec * total energy : -161.1332767 Eh change -0.6143837E-04 Eh gradient norm : 0.0022100 Eh/α predicted -0.4303160E-04 ( -29.96%) displ. norm : 0.3512234 α lambda -0.7701041E-04 maximum displ.: 0.1784342 α in ANC's #2, #7, #4, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -163.1427941 -0.163143E+03 0.635E-02 0.78 0.0 T 2 -163.1427858 0.829898E-05 0.819E-02 0.78 1.0 T 3 -163.1428123 -0.265183E-04 0.316E-02 0.78 1.0 T 4 -163.1428081 0.421103E-05 0.418E-02 0.78 1.0 T 5 -163.1428138 -0.565199E-05 0.888E-03 0.78 1.2 T 6 -163.1428145 -0.782185E-06 0.378E-03 0.78 2.8 T 7 -163.1428147 -0.173278E-06 0.166E-03 0.78 6.4 T 8 -163.1428147 -0.495240E-08 0.965E-04 0.78 11.0 T 9 -163.1428147 -0.853194E-08 0.526E-04 0.78 20.3 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.039 sec * total energy : -161.1333334 Eh change -0.5672921E-04 Eh gradient norm : 0.0020178 Eh/α predicted -0.4325785E-04 ( -23.75%) displ. norm : 0.2436257 α lambda -0.5745696E-04 maximum displ.: 0.1214712 α in ANC's #2, #7, #4, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -163.1431953 -0.163143E+03 0.396E-02 0.78 0.0 T 2 -163.1431961 -0.794889E-06 0.387E-02 0.78 1.0 T 3 -163.1431988 -0.273774E-05 0.281E-02 0.78 1.0 T 4 -163.1431983 0.537229E-06 0.278E-02 0.78 1.0 T 5 -163.1432004 -0.214588E-05 0.453E-03 0.78 2.4 T 6 -163.1432006 -0.230618E-06 0.115E-03 0.78 9.3 T 7 -163.1432007 -0.126061E-07 0.847E-04 0.78 12.6 T 8 -163.1432007 -0.109273E-08 0.477E-04 0.78 22.4 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.039 sec * total energy : -161.1333776 Eh change -0.4424747E-04 Eh gradient norm : 0.0015504 Eh/α predicted -0.3043443E-04 ( -31.22%) displ. norm : 0.3707314 α lambda -0.5416552E-04 maximum displ.: 0.1853394 α in ANC's #2, #7, #4, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -163.1420375 -0.163142E+03 0.616E-02 0.78 0.0 T 2 -163.1420370 0.440631E-06 0.624E-02 0.77 1.0 T 3 -163.1420440 -0.697810E-05 0.440E-02 0.78 1.0 T 4 -163.1420430 0.101316E-05 0.433E-02 0.78 1.0 T 5 -163.1420478 -0.482188E-05 0.638E-03 0.78 1.7 T 6 -163.1420483 -0.456117E-06 0.263E-03 0.78 4.0 T 7 -163.1420483 -0.708212E-07 0.139E-03 0.78 7.6 T 8 -163.1420483 -0.735321E-08 0.532E-04 0.78 20.0 T 9 -163.1420484 -0.581670E-08 0.393E-04 0.78 27.1 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.039 sec * total energy : -161.1334238 Eh change -0.4617586E-04 Eh gradient norm : 0.0020901 Eh/α predicted -0.2873974E-04 ( -37.76%) displ. norm : 0.0709297 α lambda -0.2113208E-04 maximum displ.: 0.0358955 α in ANC's #2, #4, #5, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -163.1421110 -0.163142E+03 0.135E-02 0.77 0.0 T 2 -163.1421104 0.647402E-06 0.177E-02 0.77 1.0 T 3 -163.1421115 -0.116050E-05 0.612E-03 0.77 1.7 T 4 -163.1421113 0.230342E-06 0.652E-03 0.77 1.6 T 5 -163.1421116 -0.283526E-06 0.149E-03 0.77 7.2 T 6 -163.1421116 -0.208819E-07 0.757E-04 0.77 14.1 T 7 -163.1421116 -0.311525E-08 0.195E-04 0.77 54.6 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.038 sec * total energy : -161.1334419 Eh change -0.1812826E-04 Eh gradient norm : 0.0014843 Eh/α predicted -0.1062408E-04 ( -41.39%) displ. norm : 0.2739793 α lambda -0.5308456E-04 maximum displ.: 0.1299293 α in ANC's #2, #4, #5, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -163.1422128 -0.163142E+03 0.552E-02 0.77 0.0 T 2 -163.1422002 0.126385E-04 0.773E-02 0.77 1.0 T 3 -163.1422220 -0.218893E-04 0.238E-02 0.77 1.0 T 4 -163.1422185 0.354232E-05 0.290E-02 0.77 1.0 T 5 -163.1422228 -0.427434E-05 0.616E-03 0.77 1.7 T 6 -163.1422231 -0.321127E-06 0.338E-03 0.77 3.2 T 7 -163.1422232 -0.684561E-07 0.704E-04 0.77 15.1 T 8 -163.1422232 -0.392532E-08 0.459E-04 0.77 23.2 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.039 sec * total energy : -161.1334770 Eh change -0.3507856E-04 Eh gradient norm : 0.0019400 Eh/α predicted -0.2743021E-04 ( -21.80%) displ. norm : 0.0912643 α lambda -0.1368972E-04 maximum displ.: 0.0505725 α in ANC's #2, #4, #5, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -163.1417409 -0.163142E+03 0.170E-02 0.77 0.0 T 2 -163.1417401 0.816994E-06 0.213E-02 0.77 1.0 T 3 -163.1417423 -0.215653E-05 0.776E-03 0.77 1.4 T 4 -163.1417421 0.121626E-06 0.428E-03 0.77 2.5 T 5 -163.1417423 -0.183835E-06 0.359E-03 0.77 3.0 T 6 -163.1417424 -0.459881E-07 0.712E-04 0.77 15.0 T 7 -163.1417424 -0.729409E-08 0.428E-04 0.77 24.9 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.039 sec * total energy : -161.1334921 Eh change -0.1506785E-04 Eh gradient norm : 0.0013786 Eh/α predicted -0.6874208E-05 ( -54.38%) displ. norm : 0.1259830 α lambda -0.2236284E-04 maximum displ.: 0.0675850 α in ANC's #2, #4, #5, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -163.1431433 -0.163143E+03 0.236E-02 0.78 0.0 T 2 -163.1431408 0.242463E-05 0.324E-02 0.77 1.0 T 3 -163.1431457 -0.489508E-05 0.124E-02 0.78 1.0 T 4 -163.1431449 0.846994E-06 0.165E-02 0.78 1.0 T 5 -163.1431460 -0.111577E-05 0.308E-03 0.78 3.5 T 6 -163.1431461 -0.712307E-07 0.107E-03 0.78 9.9 T 7 -163.1431461 -0.933272E-08 0.543E-04 0.78 19.6 T 8 -163.1431461 -0.261852E-08 0.296E-04 0.78 36.0 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.039 sec * total energy : -161.1335124 Eh change -0.2035389E-04 Eh gradient norm : 0.0012884 Eh/α predicted -0.1126096E-04 ( -44.67%) displ. norm : 0.1401920 α lambda -0.1061115E-04 maximum displ.: 0.0801749 α in ANC's #2, #4, #5, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -163.1426827 -0.163143E+03 0.202E-02 0.78 0.0 T 2 -163.1426802 0.250440E-05 0.288E-02 0.78 1.0 T 3 -163.1426841 -0.397037E-05 0.992E-03 0.78 1.1 T 4 -163.1426834 0.721812E-06 0.143E-02 0.78 1.0 T 5 -163.1426842 -0.818499E-06 0.249E-03 0.78 4.3 T 6 -163.1426843 -0.700212E-07 0.997E-04 0.78 10.7 T 7 -163.1426843 -0.634097E-08 0.444E-04 0.78 24.0 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.039 sec * total energy : -161.1335240 Eh change -0.1156930E-04 Eh gradient norm : 0.0010447 Eh/α predicted -0.5355818E-05 ( -53.71%) displ. norm : 0.1546913 α lambda -0.9702108E-05 maximum displ.: 0.0883496 α in ANC's #2, #4, #5, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -163.1426331 -0.163143E+03 0.232E-02 0.78 0.0 T 2 -163.1426276 0.547536E-05 0.439E-02 0.78 1.0 T 3 -163.1426348 -0.719985E-05 0.103E-02 0.78 1.0 T 4 -163.1426345 0.302369E-06 0.127E-02 0.78 1.0 T 5 -163.1426349 -0.418794E-06 0.237E-03 0.78 4.5 T 6 -163.1426350 -0.721974E-07 0.896E-04 0.78 11.9 T 7 -163.1426350 -0.197073E-08 0.350E-04 0.78 30.5 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.038 sec * total energy : -161.1335346 Eh change -0.1057423E-04 Eh gradient norm : 0.0006157 Eh/α predicted -0.4904532E-05 ( -53.62%) displ. norm : 0.1430325 α lambda -0.7588870E-05 maximum displ.: 0.0842573 α in ANC's #2, #4, #5, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -163.1423733 -0.163142E+03 0.194E-02 0.77 0.0 T 2 -163.1423703 0.297935E-05 0.340E-02 0.77 1.0 T 3 -163.1423744 -0.405156E-05 0.907E-03 0.77 1.2 T 4 -163.1423741 0.303900E-06 0.122E-02 0.77 1.0 T 5 -163.1423744 -0.384367E-06 0.216E-03 0.77 4.9 T 6 -163.1423745 -0.510025E-07 0.786E-04 0.77 13.6 T 7 -163.1423745 -0.204685E-08 0.355E-04 0.77 30.0 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.039 sec * total energy : -161.1335433 Eh change -0.8741585E-05 Eh gradient norm : 0.0005707 Eh/α predicted -0.3830430E-05 ( -56.18%) displ. norm : 0.1581881 α lambda -0.7865123E-05 maximum displ.: 0.0944688 α in ANC's #2, #4, #5, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -163.1422304 -0.163142E+03 0.205E-02 0.77 0.0 T 2 -163.1422279 0.254298E-05 0.311E-02 0.77 1.0 T 3 -163.1422314 -0.352274E-05 0.114E-02 0.77 1.0 T 4 -163.1422309 0.525629E-06 0.146E-02 0.77 1.0 T 5 -163.1422316 -0.696204E-06 0.200E-03 0.77 5.3 T 6 -163.1422316 -0.399196E-07 0.937E-04 0.77 11.4 T 7 -163.1422316 -0.268690E-08 0.362E-04 0.77 29.5 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.038 sec * total energy : -161.1335526 Eh change -0.9255149E-05 Eh gradient norm : 0.0009113 Eh/α predicted -0.3978601E-05 ( -57.01%) displ. norm : 0.1889899 α lambda -0.8819143E-05 maximum displ.: 0.1136621 α in ANC's #2, #4, #5, ... * RMSD in coord.: 0.4001776 α energy gain -0.8162906E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0043893298196587E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010126 0.010208 0.010321 0.010340 0.010427 0.010605 0.010736 0.010823 0.011130 0.011184 0.011311 Highest eigenvalues 2.178540 2.192588 2.294506 2.311923 2.354534 2.454815 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -163.1425990 -0.163143E+03 0.260E-02 0.77 0.0 T 2 -163.1425954 0.367918E-05 0.398E-02 0.77 1.0 T 3 -163.1426005 -0.514114E-05 0.148E-02 0.77 1.0 T 4 -163.1425999 0.658984E-06 0.181E-02 0.77 1.0 T 5 -163.1426008 -0.945526E-06 0.245E-03 0.77 4.4 T 6 -163.1426009 -0.784195E-07 0.122E-03 0.77 8.7 T 7 -163.1426009 -0.509735E-08 0.478E-04 0.77 22.3 T 8 -163.1426009 -0.328035E-08 0.162E-04 0.77 65.9 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.039 sec * total energy : -161.1335621 Eh change -0.9559479E-05 Eh gradient norm : 0.0007022 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0167326 α lambda -0.2391404E-05 maximum displ.: 0.0066018 α in ANC's #13, #2, #6, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -163.1426651 -0.163143E+03 0.465E-03 0.77 0.0 T 2 -163.1426651 0.306364E-07 0.510E-03 0.77 2.1 T 3 -163.1426652 -0.689150E-07 0.313E-03 0.77 3.4 T 4 -163.1426652 0.122993E-07 0.328E-03 0.77 3.3 T 5 -163.1426652 -0.335482E-07 0.505E-04 0.77 21.1 T 6 -163.1426652 -0.234340E-08 0.267E-04 0.77 39.9 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.039 sec * total energy : -161.1335644 Eh change -0.2301377E-05 Eh gradient norm : 0.0004480 Eh/α predicted -0.1224017E-05 ( -46.81%) displ. norm : 0.0447331 α lambda -0.4203232E-05 maximum displ.: 0.0179965 α in ANC's #6, #13, #2, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 44 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0266739 Eh -16.7381 kcal/mol total RMSD : 0.7708825 a0 0.4079 Å total power (kW/mol): -1.5916405 (step) -9.8094 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 7.139 sec optimizer setup ... 0 min, 0.001 sec ( 0.016%) model hessian ... 0 min, 0.329 sec ( 4.605%) ANC generation ... 0 min, 0.022 sec ( 0.308%) coordinate transformation ... 0 min, 0.003 sec ( 0.038%) single point calculation ... 0 min, 6.677 sec ( 93.530%) optimization log ... 0 min, 0.020 sec ( 0.282%) hessian update ... 0 min, 0.003 sec ( 0.049%) rational function ... 0 min, 0.019 sec ( 0.262%) ================ final structure: ================ 88 xtb: 6.5.1 (b24c23e) N -2.51819264918742 1.39842914471371 4.21002499692392 Mo -4.47365655938563 2.13295802808655 4.26553387402990 N -4.71903869137787 1.73550034452735 6.33954959228140 C -3.95037781917205 1.83276713504594 7.54633340575449 C -2.53258197169241 2.28304007770063 7.15042440785310 N -2.58286620660462 3.21088990008363 6.02553053843827 C -1.35929940156842 3.23920224957983 5.23520378256119 C -1.20108013077356 1.92655147949156 4.43723719545652 C -3.10528024151867 4.52642391153607 6.36274893220136 C -4.51455542285904 4.71302850499281 5.76782321882955 N -4.54169799563263 4.11611854653225 4.44259971080196 H -0.71610070930216 2.14436490574850 3.47726641950707 H -0.58241137078765 1.19639043708232 4.97388998404806 H -1.44509452741617 4.06857574711236 4.52776025987849 H -0.47094983060332 3.39752475342331 5.86321751387592 H -5.26954545462244 4.22139261664521 6.38885092359858 H -4.75139660044772 5.77899896420170 5.69873843962786 H -3.15070878155015 4.66695661965636 7.44631224254197 H -2.45785692638702 5.30247298144603 5.94676184369743 H -3.90783435819822 0.87582984968434 8.08171154052510 H -4.41715671577965 2.56968119215108 8.21282602106124 H -1.96195558033657 1.40300331474621 6.84902008836856 H -2.03295697557990 2.73355892570160 8.01960000508249 C -8.47162532798237 -2.58890582286433 -0.14181142218489 C -7.70641175386655 -1.55187636543755 0.62185551154193 O -7.31438286455093 -0.51752076609828 0.12050763650363 C -7.43871807531139 -1.85366631045663 2.05881390106473 C -8.32590448829465 -2.59236115547289 2.84151301805896 C -8.04734009913706 -2.83055241016280 4.17427988873753 C -6.85068887379997 -2.38139671821707 4.70264385165401 F -6.58095714723618 -2.63211104975901 6.00045392462093 C -5.93355486983352 -1.65875229306667 3.94454468642770 C -4.56372486785436 -1.35362319531370 4.45678965495259 O -3.90641993489802 -2.19856344726732 5.05089999661484 N -4.10290944046899 -0.10187853143140 4.16607119780469 C -2.79740958570844 0.14024608621508 4.29485187375923 C -6.26437549197803 -1.36896065155490 2.62643291395929 C -6.15506717672734 13.07686851774804 1.21704255249508 C -6.64981393124068 11.68937133529394 1.51327559912360 O -7.80344855075044 11.36141466270467 1.32084612605660 C -5.65706897162461 10.71505351581269 2.05170506850895 C -4.38405153059266 11.08272661618219 2.48939211913795 C -3.51205134305144 10.12695533727041 2.97628718349303 C -3.90966030753467 8.80227242694971 3.03140726863396 F -3.01838937904967 7.89680893046727 3.48773502226093 C -5.17359358253825 8.39814495997229 2.60752891236919 C -5.62592005074645 6.97686513460038 2.62580415953635 O -6.52592037493165 6.57916964350758 1.89506026758877 N -5.04561507206499 6.21978907466588 3.58741517231867 C -4.80909707280909 4.95796332475425 3.44767963975086 C -6.02944400836288 9.37498761531177 2.11504074434089 C -10.60420777906639 1.16538026466767 -0.93332721308117 C -10.22860081916620 0.63273036524532 0.41544011072092 O -10.55824272905573 -0.47678255640946 0.78701188657842 C -9.40545481644298 1.51139045379710 1.29496962788267 C -9.05511143492808 2.82023586062389 0.96313776920462 C -8.30591990275430 3.58648809438779 1.83907910950269 C -7.86475345131892 3.01285411286178 3.01549216620187 F -7.19785412248494 3.78718831857955 3.90922167044326 C -8.13938039170200 1.69000317378823 3.35405459365360 C -7.63679916312236 1.08844602907027 4.62467318809392 O -8.30753053773656 0.31125346345243 5.28926671705098 N -6.38771719740150 1.51183365955390 4.97854177415294 C -5.91889846779899 1.30026278158869 6.23252205002924 C -8.95632397028355 0.96964742152008 2.49702000422806 H -9.53022977402337 -2.43988782631836 0.07256420376152 H -8.31675782646118 -2.44743996044285 -1.20831949316662 H -8.18834131850102 -3.59231253714752 0.15993826743775 H -9.25200626662875 -2.94901631916035 2.42048472825221 H -8.73599495655441 -3.36748167177439 4.80689694974538 H -2.06784337923212 -0.65953121121487 4.45438618685675 H -5.58130707016112 -0.79141063247948 2.01785512138995 H -5.87551714242727 13.57133217132859 2.14482436835676 H -5.28533527050508 13.03664072881156 0.56639272405165 H -6.94752489684649 13.64583525318869 0.73736367087202 H -4.06512101501228 12.11120923991148 2.45843995133956 H -2.52187449660625 10.39261602164501 3.31205485831572 H -4.78376480509412 4.52691116054851 2.44071338558950 H -7.01068389518900 9.07896407535942 1.77243269610978 H -11.18859248752059 0.42072012772036 -1.46775525216982 H -9.70024976770273 1.39183510748255 -1.49434424193947 H -11.18659996917000 2.07736682468904 -0.82835371234520 H -9.37755109222382 3.26139625313535 0.03483949766696 H -8.04861008127992 4.61417585344218 1.62737342992419 H -6.53924919805203 0.85081467691737 7.01465424414821 H -9.24103017087472 -0.03655482705032 2.76457785287078 N -4.47898887867425 2.23348791122221 2.43325553497935 N -4.46420136426355 2.22708704323254 1.29902116719909 Bond Distances (Angstroems) --------------------------- N1-Mo2=2.0896 N1-C8=1.4371 N1-C36=1.2916 Mo2-N1=2.0896 Mo2-N3=2.1260 Mo2-N6=2.7990 Mo2-N11=1.9922 Mo2-N35=2.2676 Mo2-C36=2.6041 Mo2-N63=2.1349 Mo2-C64=2.5790 Mo2-N87=1.8350 N3-Mo2=2.1260 N3-C4=1.4341 N3-C64=1.2808 C4-N3=1.4341 C4-C5=1.5394 C4-H20=1.0973 C4-H21=1.0978 C5-C4=1.5394 C5-N6=1.4590 C5-H22=1.0913 C5-H23=1.0991 N6-Mo2=2.7990 N6-C5=1.4590 N6-C7=1.4569 N6-C9=1.4551 C7-N6=1.4569 C7-C8=1.5443 C7-H14=1.0935 C7-H15=1.0994 C8-N1=1.4371 C8-C7=1.5443 C8-H12=1.0974 C8-H13=1.0972 C9-N6=1.4551 C9-C10=1.5410 C9-H18=1.0936 C9-H19=1.0929 C10-C9=1.5410 C10-N11=1.4537 C10-H16=1.0943 C10-H17=1.0941 N11-Mo2=1.9922 N11-C10=1.4537 N11-C50=1.3304 H12-C8=1.0974 H13-C8=1.0972 H14-C7=1.0935 H15-C7=1.0994 H16-C10=1.0943 H17-C10=1.0941 H18-C9=1.0936 H19-C9=1.0929 H20-C4=1.0973 H21-C4=1.0978 H22-C5=1.0913 H23-C5=1.0991 C24-C25=1.4981 C24-H66=1.0903 C24-H67=1.0869 C24-H68=1.0854 C25-C24=1.4981 C25-O26=1.2145 C25-C27=1.4925 O26-C25=1.2145 C27-C25=1.4925 C27-C28=1.3948 C27-C37=1.3915 C28-C27=1.3948 C28-C29=1.3822 C28-H69=1.0780 C29-C28=1.3822 C29-C30=1.3831 C29-H70=1.0783 C30-C29=1.3831 C30-F31=1.3490 C30-C32=1.3921 F31-C30=1.3490 C32-C30=1.3921 C32-C33=1.4940 C32-C37=1.3895 C33-C32=1.4940 C33-O34=1.2243 C33-N35=1.3652 O34-C33=1.2243 N35-Mo2=2.2676 N35-C33=1.3652 N35-C36=1.3340 C36-N1=1.2916 C36-Mo2=2.6041 C36-N35=1.3340 C36-H71=1.0942 C37-C27=1.3915 C37-C32=1.3895 C37-H72=1.0819 C38-C39=1.5026 C38-H73=1.0879 C38-H74=1.0869 C38-H75=1.0871 C39-C38=1.5026 C39-O40=1.2147 C39-C41=1.4916 O40-C39=1.2147 C41-C39=1.4916 C41-C42=1.3955 C41-C51=1.3923 C42-C41=1.3955 C42-C43=1.3824 C42-H76=1.0772 C43-C42=1.3824 C43-C44=1.3842 C43-H77=1.0788 C44-C43=1.3842 C44-F45=1.3500 C44-C46=1.3930 F45-C44=1.3500 C46-C44=1.3930 C46-C47=1.4916 C46-C51=1.3890 C47-C46=1.4916 C47-O48=1.2256 C47-N49=1.3545 O48-C47=1.2256 N49-C47=1.3545 N49-C50=1.2914 C50-N11=1.3304 C50-N49=1.2914 C50-H78=1.0956 C51-C41=1.3923 C51-C46=1.3890 C51-H79=1.0807 C52-C53=1.4980 C52-H80=1.0870 C52-H81=1.0877 C52-H82=1.0872 C53-C52=1.4980 C53-O54=1.2156 C53-C55=1.4910 O54-C53=1.2156 C55-C53=1.4910 C55-C56=1.3950 C55-C65=1.3929 C56-C55=1.3950 C56-C57=1.3841 C56-H83=1.0772 C57-C56=1.3841 C57-C58=1.3812 C57-H84=1.0804 C58-C57=1.3812 C58-F59=1.3576 C58-C60=1.3928 F59-C58=1.3576 C60-C58=1.3928 C60-C61=1.4930 C60-C65=1.3859 C61-C60=1.4930 C61-O62=1.2229 C61-N63=1.3655 O62-C61=1.2229 N63-Mo2=2.1349 N63-C61=1.3655 N63-C64=1.3554 C64-Mo2=2.5790 C64-N3=1.2808 C64-N63=1.3554 C64-H85=1.0948 C65-C55=1.3929 C65-C60=1.3859 C65-H86=1.0794 H66-C24=1.0903 H67-C24=1.0869 H68-C24=1.0854 H69-C28=1.0780 H70-C29=1.0783 H71-C36=1.0942 H72-C37=1.0819 H73-C38=1.0879 H74-C38=1.0869 H75-C38=1.0871 H76-C42=1.0772 H77-C43=1.0788 H78-C50=1.0956 H79-C51=1.0807 H80-C52=1.0870 H81-C52=1.0877 H82-C52=1.0872 H83-C56=1.0772 H84-C57=1.0804 H85-C64=1.0948 H86-C65=1.0794 N87-Mo2=1.8350 N87-N88=1.1343 N88-N87=1.1343 C H Rav=1.0888 sigma=0.0071 Rmin=1.0772 Rmax=1.0994 33 C C Rav=1.4359 sigma=0.0591 Rmin=1.3812 Rmax=1.5443 30 N C Rav=1.3777 sigma=0.0638 Rmin=1.2808 Rmax=1.4590 15 N N Rav=1.1343 sigma=0.0000 Rmin=1.1343 Rmax=1.1343 1 O C Rav=1.2196 sigma=0.0048 Rmin=1.2145 Rmax=1.2256 6 F C Rav=1.3522 sigma=0.0038 Rmin=1.3490 Rmax=1.3576 3 Mo C Rav=2.5916 sigma=0.0126 Rmin=2.5790 Rmax=2.6041 2 Mo N Rav=2.1778 sigma=0.2824 Rmin=1.8350 Rmax=2.7990 7 selected bond angles (degree) -------------------- C8-N1-Mo2=136.41 C36-N1-Mo2= 97.95 C36-N1-C8=123.07 N3-Mo2-N1= 93.91 N6-Mo2-N1= 61.31 N6-Mo2-N3= 62.39 N11-Mo2-N1=112.60 N11-Mo2-N3= 95.48 N11-Mo2-N6= 65.41 N35-Mo2-N1= 59.96 N35-Mo2-N3= 82.96 N35-Mo2-N6=107.26 N35-Mo2-N11=172.13 C36-Mo2-N1= 29.42 C36-Mo2-N3= 85.43 C36-Mo2-N6= 81.53 C36-Mo2-N11=141.51 C36-Mo2-N35= 30.81 N63-Mo2-N1=138.21 N63-Mo2-N3= 61.07 N63-Mo2-N6=120.51 N63-Mo2-N11=103.26 N63-Mo2-N35= 82.79 N63-Mo2-C36=110.53 C64-Mo2-N1=115.54 C64-Mo2-N3= 29.64 C64-Mo2-N6= 91.34 C64-Mo2-N11=103.56 C64-Mo2-N35= 78.86 C64-Mo2-C36= 96.03 C64-Mo2-N63= 31.67 N87-Mo2-N1= 89.74 N87-Mo2-N3=169.74 N87-Mo2-N6=127.50 N87-Mo2-N11= 91.95 N87-Mo2-N35= 90.61 N87-Mo2-C36= 93.15 N87-Mo2-N63=110.29 N87-Mo2-C64=141.04 C4-N3-Mo2=138.28 C64-N3-Mo2= 95.17 C64-N3-C4=126.55 C5-C4-N3=107.28 H20-C4-N3=111.85 H20-C4-C5=110.17 H21-C4-N3=109.18 H21-C4-C5=110.57 H21-C4-H20=107.80 N6-C5-C4=110.64 H22-C5-C4=108.47 H22-C5-N6=108.54 H23-C5-C4=109.58 H23-C5-N6=111.39 H23-C5-H22=108.14 C5-N6-Mo2=105.26 C7-N6-Mo2=103.52 C7-N6-C5=113.68 C9-N6-Mo2=104.56 C9-N6-C5=114.12 C9-N6-C7=114.18 C8-C7-N6=110.48 H14-C7-N6=107.45 H14-C7-C8=108.57 H15-C7-N6=111.81 H15-C7-C8=109.56 H15-C7-H14=108.89 C7-C8-N1=107.47 H12-C8-N1=109.86 H12-C8-C7=109.18 H13-C8-N1=110.46 H13-C8-C7=111.76 H13-C8-H12=108.11 C10-C9-N6=110.39 H18-C9-N6=111.14 H18-C9-C10=109.21 H19-C9-N6=109.94 H19-C9-C10=107.99 H19-C9-H18=108.09 N11-C10-C9=108.62 H16-C10-C9=110.94 H16-C10-N11=108.66 H17-C10-C9=109.90 H17-C10-N11=109.78 H17-C10-H16=108.92 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=272.43 N3-Mo2-N1-C36= 73.50 N6-Mo2-N1-C8=327.89 N6-Mo2-N1-C36=128.96 N11-Mo2-N1-C8= 10.02 N11-Mo2-N1-C36=171.09 N35-Mo2-N1-C8=192.89 N35-Mo2-N1-C36=353.96 C36-Mo2-N1-C8=198.93 N63-Mo2-N1-C8=223.05 N63-Mo2-N1-C36= 24.12 C64-Mo2-N1-C8=251.31 C64-Mo2-N1-C36= 52.38 N87-Mo2-N1-C8=102.03 N87-Mo2-N1-C36=263.10 C4-N3-Mo2-N1= 40.31 C4-N3-Mo2-N6=345.68 C4-N3-Mo2-N11=287.14 C4-N3-Mo2-N35= 99.38 C4-N3-Mo2-C36= 68.51 C4-N3-Mo2-N63=185.01 C4-N3-Mo2-C64=179.22 C4-N3-Mo2-N87=150.92 C64-N3-Mo2-N1=221.09 C64-N3-Mo2-N6=166.46 C64-N3-Mo2-N11=107.92 C64-N3-Mo2-N35=280.16 C64-N3-Mo2-C36=249.29 C64-N3-Mo2-N63= 5.79 C64-N3-Mo2-N87=331.70 C5-C4-N3-Mo2=355.65 C5-C4-N3-C64=174.68 H20-C4-N3-Mo2=234.72 H20-C4-N3-C64= 53.76 H21-C4-N3-Mo2=115.51 H21-C4-N3-C64=294.54 N6-C5-C4-N3= 35.34 N6-C5-C4-H20=157.32 N6-C5-C4-H21=276.38 H22-C5-C4-N3=276.40 H22-C5-C4-H20= 38.37 H22-C5-C4-H21=157.43 H23-C5-C4-N3=158.55 H23-C5-C4-H20=280.53 H23-C5-C4-H21= 39.59 Mo2-N6-C5-C4=317.52 Mo2-N6-C5-H22= 76.43 Mo2-N6-C5-H23=195.37 C7-N6-C5-C4=204.93 C7-N6-C5-H22=323.84 C7-N6-C5-H23= 82.78 C9-N6-C5-C4= 71.58 C9-N6-C5-H22=190.48 C9-N6-C5-H23=309.42 C8-C7-N6-Mo2=316.87 C8-C7-N6-C5= 70.51 C8-C7-N6-C9=203.84 H14-C7-N6-Mo2= 75.15 H14-C7-N6-C5=188.79 H14-C7-N6-C9=322.11 H15-C7-N6-Mo2=194.57 H15-C7-N6-C5=308.21 H15-C7-N6-C9= 81.53 C7-C8-N1-Mo2= 17.92 C7-C8-N1-C36=220.46 H12-C8-N1-Mo2=259.24 H12-C8-N1-C36=101.79 H13-C8-N1-Mo2=140.08 H13-C8-N1-C36=342.62 N1-C8-C7-N6= 27.02 N1-C8-C7-H14=269.43 N1-C8-C7-H15=150.63 H12-C8-C7-N6=146.13 H12-C8-C7-H14= 28.54 H12-C8-C7-H15=269.74 H13-C8-C7-N6=265.68 H13-C8-C7-H14=148.09 H13-C8-C7-H15= 29.29 C10-C9-N6-Mo2= 6.51 C10-C9-N6-C5=252.04 C10-C9-N6-C7=118.92 H18-C9-N6-Mo2=127.84 H18-C9-N6-C5= 13.37 H18-C9-N6-C7=240.26 H19-C9-N6-Mo2=247.47 H19-C9-N6-C5=133.01 H19-C9-N6-C7=359.89 N11-C10-C9-N6=320.66 N11-C10-C9-H18=198.18 N11-C10-C9-H19= 80.87 H16-C10-C9-N6= 80.04 H16-C10-C9-H18=317.56 H16-C10-C9-H19=200.25 H17-C10-C9-N6=200.55 H17-C10-C9-H18= 78.07 H17-C10-C9-H19=320.76 CMA Distance (Angstroems) --------------------------- R(CMA): 2.2301 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 259 : : # atomic orbitals 258 : : # shells 144 : : # electrons 285 : : 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 -163.1426652 -0.163143E+03 0.836E-05 0.77 0.0 T 2 -163.1426652 -0.583782E-10 0.871E-05 0.77 122.4 T 3 -163.1426652 -0.784155E-10 0.490E-05 0.77 217.5 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8584016 -23.3583 ... ... ... ... 137 2.0000 -0.4137056 -11.2575 138 2.0000 -0.4111280 -11.1874 139 2.0000 -0.4081978 -11.1076 140 2.0000 -0.4062077 -11.0535 141 2.0000 -0.4035158 -10.9802 142 1.9706 -0.3558583 -9.6834 143 1.0294 -0.3492108 -9.5025 (HOMO) 144 0.0000 -0.3208518 -8.7308 (LUMO) 145 -0.3070646 -8.3557 146 -0.3007512 -8.1839 147 -0.2991114 -8.1392 148 -0.2981486 -8.1130 ... ... ... 258 1.1863735 32.2829 ------------------------------------------------------------- HL-Gap 0.0283591 Eh 0.7717 eV Fermi-level -0.3437827 Eh -9.3548 eV SCC (total) 0 d, 0 h, 0 min, 0.091 sec SCC setup ... 0 min, 0.002 sec ( 2.460%) Dispersion ... 0 min, 0.002 sec ( 2.187%) classical contributions ... 0 min, 0.000 sec ( 0.185%) integral evaluation ... 0 min, 0.010 sec ( 11.212%) iterations ... 0 min, 0.036 sec ( 39.985%) molecular gradient ... 0 min, 0.039 sec ( 42.482%) printout ... 0 min, 0.001 sec ( 1.433%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -161.133564442770 Eh :: :: total w/o Gsasa/hb -161.091811639419 Eh :: :: gradient norm 0.000447892151 Eh/a0 :: :: HOMO-LUMO gap 0.771689143171 eV :: ::.................................................:: :: SCC energy -163.142665207468 Eh :: :: -> isotropic ES 0.326042967067 Eh :: :: -> anisotropic ES -0.012969271488 Eh :: :: -> anisotropic XC 0.062143483782 Eh :: :: -> dispersion -0.136494433141 Eh :: :: -> Gsolv -0.086346433274 Eh :: :: -> Gelec -0.044593629924 Eh :: :: -> Gsasa -0.046276683222 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.004662299497 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000301 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00045 estimated CPU time 46.53 min estimated wall time 3.88 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 -0.00 0.00 eigval : 8.48 9.60 14.18 17.67 20.39 28.05 eigval : 29.87 35.34 35.75 40.31 44.00 51.16 eigval : 58.10 65.77 66.71 68.13 77.97 88.14 eigval : 89.90 95.72 97.82 99.94 108.00 113.73 eigval : 116.77 119.61 123.83 141.10 143.81 147.03 eigval : 149.05 154.01 167.75 169.41 180.71 187.44 eigval : 189.12 194.31 200.46 209.65 214.04 219.81 eigval : 225.63 234.49 250.70 260.04 268.67 276.34 eigval : 279.43 281.16 289.29 295.20 306.61 310.01 eigval : 314.13 318.71 325.31 328.43 334.62 339.53 eigval : 348.86 357.12 367.35 371.46 381.36 392.22 eigval : 414.11 415.57 421.92 435.03 440.06 444.54 eigval : 449.59 450.95 453.83 458.09 466.82 479.61 eigval : 491.34 510.09 513.62 531.57 549.17 551.77 eigval : 558.21 558.69 561.20 565.08 575.56 583.86 eigval : 591.81 607.78 612.59 625.47 632.12 642.43 eigval : 647.97 665.39 669.20 676.37 682.83 705.80 eigval : 706.32 719.13 727.14 728.63 740.26 789.54 eigval : 815.63 819.50 820.97 825.14 832.05 841.61 eigval : 845.30 848.57 857.47 864.04 872.54 887.33 eigval : 890.74 898.28 905.60 908.09 909.22 913.06 eigval : 915.89 920.77 925.38 972.39 976.65 980.29 eigval : 982.96 985.41 994.96 995.68 1006.08 1022.59 eigval : 1044.51 1053.48 1059.61 1061.12 1075.51 1077.89 eigval : 1087.28 1096.93 1097.83 1099.23 1114.58 1122.44 eigval : 1140.94 1144.09 1147.75 1149.54 1156.57 1169.63 eigval : 1172.11 1189.77 1191.70 1194.09 1197.01 1199.75 eigval : 1204.14 1207.13 1212.18 1218.65 1221.88 1222.75 eigval : 1223.67 1228.40 1245.20 1264.86 1265.55 1273.06 eigval : 1278.33 1295.76 1304.35 1305.63 1309.88 1321.09 eigval : 1322.76 1326.98 1328.43 1343.31 1350.51 1352.11 eigval : 1355.53 1356.38 1358.39 1383.51 1394.51 1396.27 eigval : 1403.53 1408.51 1433.86 1440.09 1441.12 1441.72 eigval : 1442.77 1443.15 1444.08 1448.62 1449.82 1454.76 eigval : 1458.31 1458.93 1459.91 1462.80 1469.75 1566.03 eigval : 1567.15 1567.48 1569.26 1575.78 1577.71 1585.82 eigval : 1599.05 1631.65 1633.89 1639.34 1646.86 1697.74 eigval : 1698.35 1704.79 2091.07 2880.86 2884.07 2889.64 eigval : 2896.49 2902.54 2904.32 2906.61 2916.41 2919.06 eigval : 2930.09 2950.56 2958.16 2962.22 2972.43 2994.29 eigval : 3004.23 3026.72 3030.33 3034.08 3038.34 3047.57 eigval : 3055.51 3055.59 3058.41 3070.51 3092.12 3093.53 eigval : 3105.34 3105.37 3109.18 3118.60 3121.35 3121.70 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8584016 -23.3583 ... ... ... ... 131 2.0000 -0.4304305 -11.7126 132 2.0000 -0.4293377 -11.6829 133 2.0000 -0.4270364 -11.6203 134 2.0000 -0.4247021 -11.5567 135 2.0000 -0.4201233 -11.4321 136 2.0000 -0.4165657 -11.3353 137 2.0000 -0.4137056 -11.2575 138 2.0000 -0.4111280 -11.1874 139 2.0000 -0.4081978 -11.1076 140 2.0000 -0.4062077 -11.0535 141 2.0000 -0.4035158 -10.9802 142 1.9706 -0.3558583 -9.6834 143 1.0294 -0.3492109 -9.5025 (HOMO) 144 0.0000 -0.3208518 -8.7308 (LUMO) 145 -0.3070646 -8.3557 146 -0.3007512 -8.1839 147 -0.2991114 -8.1392 148 -0.2981486 -8.1130 149 -0.2909053 -7.9159 150 -0.2834154 -7.7121 151 -0.2636378 -7.1739 152 -0.2619518 -7.1281 153 -0.2444123 -6.6508 154 -0.2374855 -6.4623 ... ... ... 258 1.1863735 32.2829 ------------------------------------------------------------- HL-Gap 0.0283590 Eh 0.7717 eV Fermi-level -0.3437828 Eh -9.3548 eV # Z covCN q C6AA α(0) 1 7 N 2.717 -0.163 24.514 7.354 2 42 Mo 6.538 0.488 364.760 39.281 3 7 N 2.722 -0.200 25.344 7.477 4 6 C 3.746 0.007 20.533 6.464 5 6 C 3.754 -0.015 20.897 6.518 6 7 N 2.906 -0.111 23.419 7.187 7 6 C 3.753 -0.017 20.940 6.526 8 6 C 3.753 -0.004 20.713 6.490 9 6 C 3.751 -0.021 21.009 6.537 10 6 C 3.847 -0.010 20.726 6.476 11 7 N 2.680 -0.168 24.647 7.373 12 1 H 0.924 0.088 1.894 2.152 13 1 H 0.924 0.072 2.062 2.246 14 1 H 0.924 0.082 1.957 2.188 15 1 H 0.923 0.078 1.997 2.210 16 1 H 0.924 0.067 2.121 2.277 17 1 H 0.924 0.086 1.917 2.165 18 1 H 0.924 0.079 1.991 2.207 19 1 H 0.924 0.077 2.012 2.218 20 1 H 0.924 0.064 2.154 2.295 21 1 H 0.924 0.070 2.082 2.256 22 1 H 0.924 0.067 2.121 2.277 23 1 H 0.923 0.072 2.066 2.248 24 6 C 3.754 -0.150 23.461 6.907 25 6 C 2.818 0.246 22.890 7.839 26 8 O 0.857 -0.404 21.752 6.253 27 6 C 2.969 -0.013 28.335 8.731 28 6 C 2.924 -0.022 28.544 8.762 29 6 C 2.915 -0.040 29.001 8.831 30 6 C 2.788 0.181 24.106 8.042 31 9 F 0.787 -0.225 11.502 4.006 32 6 C 2.969 -0.033 28.824 8.806 33 6 C 2.794 0.300 21.906 7.667 34 8 O 0.858 -0.455 22.808 6.403 35 7 N 2.660 -0.259 26.714 7.676 36 6 C 3.340 0.144 22.591 7.517 37 6 C 2.932 -0.021 28.534 8.760 38 6 C 3.754 -0.148 23.418 6.901 39 6 C 2.818 0.241 22.968 7.852 40 8 O 0.857 -0.398 21.634 6.236 41 6 C 2.966 -0.014 28.353 8.734 42 6 C 2.923 -0.023 28.578 8.767 43 6 C 2.915 -0.045 29.128 8.850 44 6 C 2.787 0.174 24.242 8.065 45 9 F 0.787 -0.224 11.488 4.004 46 6 C 2.969 -0.032 28.801 8.803 47 6 C 2.790 0.296 21.989 7.681 48 8 O 0.858 -0.477 23.274 6.468 49 7 N 1.836 -0.293 28.445 7.904 50 6 C 2.917 0.172 24.299 8.083 51 6 C 2.935 -0.010 28.267 8.719 52 6 C 3.754 -0.150 23.459 6.906 53 6 C 2.819 0.245 22.899 7.841 54 8 O 0.858 -0.398 21.645 6.238 55 6 C 2.967 -0.007 28.199 8.710 56 6 C 2.925 -0.018 28.454 8.748 57 6 C 2.913 -0.042 29.053 8.839 58 6 C 2.792 0.174 24.248 8.066 59 9 F 0.787 -0.206 11.298 3.970 60 6 C 2.969 -0.033 28.814 8.805 61 6 C 2.778 0.298 21.949 7.673 62 8 O 0.858 -0.453 22.779 6.399 63 7 N 2.723 -0.225 25.916 7.561 64 6 C 3.353 0.152 22.195 7.416 65 6 C 2.935 -0.010 28.268 8.720 66 1 H 0.924 0.112 1.679 2.027 67 1 H 0.925 0.082 1.958 2.188 68 1 H 0.925 0.081 1.965 2.192 69 1 H 0.926 0.093 1.851 2.127 70 1 H 0.926 0.086 1.913 2.163 71 1 H 0.924 0.057 2.234 2.337 72 1 H 0.925 0.062 2.178 2.308 73 1 H 0.925 0.091 1.871 2.139 74 1 H 0.925 0.086 1.917 2.165 75 1 H 0.925 0.076 2.024 2.225 76 1 H 0.926 0.091 1.872 2.140 77 1 H 0.926 0.086 1.915 2.164 78 1 H 0.924 0.067 2.115 2.274 79 1 H 0.926 0.076 2.019 2.222 80 1 H 0.925 0.083 1.946 2.181 81 1 H 0.925 0.093 1.847 2.125 82 1 H 0.925 0.092 1.860 2.133 83 1 H 0.926 0.098 1.807 2.102 84 1 H 0.926 0.098 1.799 2.098 85 1 H 0.924 0.046 2.365 2.405 86 1 H 0.926 0.076 2.025 2.225 87 7 N 1.837 -0.035 22.627 7.049 88 7 N 1.038 -0.182 24.278 7.060 Mol. C6AA /au·bohr⁶ : 107286.944601 Mol. C8AA /au·bohr⁸ : 2910642.117977 Mol. α(0) /au : 513.632876 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 3.494 -- 36 C 1.519 8 C 0.996 2 Mo 0.685 35 N 0.118 2 42 Mo 6.012 -- 87 N 1.145 11 N 0.891 1 N 0.685 63 N 0.655 3 N 0.499 35 N 0.465 88 N 0.429 6 N 0.225 3 7 N 3.401 -- 64 C 1.604 4 C 1.005 2 Mo 0.499 63 N 0.110 4 6 C 3.973 -- 3 N 1.005 5 C 0.991 20 H 0.956 21 H 0.950 5 6 C 3.975 -- 6 N 0.993 4 C 0.991 22 H 0.964 23 H 0.959 6 7 N 3.329 -- 9 C 0.995 7 C 0.994 5 C 0.993 2 Mo 0.225 7 6 C 3.969 -- 6 N 0.994 8 C 0.976 15 H 0.959 14 H 0.956 8 6 C 3.966 -- 1 N 0.996 7 C 0.976 13 H 0.960 12 H 0.945 9 6 C 3.972 -- 6 N 0.995 10 C 0.970 19 H 0.965 18 H 0.962 10 6 C 3.969 -- 11 N 0.984 9 C 0.970 17 H 0.956 16 H 0.940 11 7 N 3.485 -- 50 C 1.343 10 C 0.984 2 Mo 0.891 49 N 0.105 12 1 H 0.988 -- 8 C 0.945 13 1 H 0.993 -- 8 C 0.960 14 1 H 0.992 -- 7 C 0.956 15 1 H 0.989 -- 7 C 0.959 16 1 H 0.995 -- 10 C 0.940 17 1 H 0.991 -- 10 C 0.956 18 1 H 0.992 -- 9 C 0.962 19 1 H 0.993 -- 9 C 0.965 20 1 H 0.995 -- 4 C 0.956 21 1 H 0.992 -- 4 C 0.950 22 1 H 0.995 -- 5 C 0.964 23 1 H 0.991 -- 5 C 0.959 24 6 C 3.987 -- 25 C 1.020 67 H 0.976 68 H 0.969 66 H 0.927 25 6 C 3.911 -- 26 O 1.804 24 C 1.020 27 C 1.005 26 8 O 2.035 -- 25 C 1.804 27 6 C 3.986 -- 37 C 1.398 28 C 1.379 25 C 1.005 28 6 C 3.980 -- 29 C 1.451 27 C 1.379 69 H 0.961 29 6 C 3.984 -- 28 C 1.451 30 C 1.394 70 H 0.962 37 C 0.102 30 6 C 3.880 -- 29 C 1.394 32 C 1.351 31 F 0.961 31 9 F 1.091 -- 30 C 0.961 32 6 C 3.985 -- 37 C 1.397 30 C 1.351 33 C 0.978 33 6 C 3.936 -- 34 O 1.661 35 N 1.180 32 C 0.978 34 8 O 1.973 -- 33 C 1.661 35 N 0.127 35 7 N 3.341 -- 36 C 1.298 33 C 1.180 2 Mo 0.465 34 O 0.127 1 N 0.118 36 6 C 3.956 -- 1 N 1.519 35 N 1.298 71 H 0.924 37 6 C 3.986 -- 27 C 1.398 32 C 1.397 72 H 0.956 29 C 0.102 38 6 C 3.990 -- 39 C 1.015 75 H 0.981 74 H 0.959 73 H 0.949 39 6 C 3.914 -- 40 O 1.807 41 C 1.016 38 C 1.015 40 8 O 2.040 -- 39 C 1.807 41 6 C 3.986 -- 51 C 1.395 42 C 1.378 39 C 1.016 42 6 C 3.982 -- 43 C 1.452 41 C 1.378 76 H 0.960 43 6 C 3.985 -- 42 C 1.452 44 C 1.396 77 H 0.962 51 C 0.100 44 6 C 3.884 -- 43 C 1.396 46 C 1.348 45 F 0.961 45 9 F 1.093 -- 44 C 0.961 46 6 C 3.985 -- 51 C 1.404 44 C 1.348 47 C 0.992 47 6 C 3.942 -- 48 O 1.646 49 N 1.214 46 C 0.992 48 8 O 1.962 -- 47 C 1.646 49 N 0.140 49 7 N 3.183 -- 50 C 1.544 47 C 1.214 48 O 0.140 11 N 0.105 50 6 C 3.964 -- 49 N 1.544 11 N 1.343 78 H 0.891 51 6 C 3.981 -- 46 C 1.404 41 C 1.395 79 H 0.961 43 C 0.100 52 6 C 3.989 -- 53 C 1.022 80 H 0.980 82 H 0.951 81 H 0.950 53 6 C 3.915 -- 54 O 1.794 52 C 1.022 55 C 1.015 54 8 O 2.035 -- 53 C 1.794 55 6 C 3.985 -- 65 C 1.391 56 C 1.384 53 C 1.015 56 6 C 3.978 -- 57 C 1.443 55 C 1.384 83 H 0.959 57 6 C 3.981 -- 56 C 1.443 58 C 1.403 84 H 0.956 65 C 0.101 58 6 C 3.871 -- 57 C 1.403 60 C 1.338 59 F 0.933 59 9 F 1.147 -- 58 C 0.933 60 6 C 3.985 -- 65 C 1.407 58 C 1.338 61 C 0.981 61 6 C 3.945 -- 62 O 1.659 63 N 1.178 60 C 0.981 62 8 O 1.981 -- 61 C 1.659 63 N 0.129 63 7 N 3.429 -- 64 C 1.211 61 C 1.178 2 Mo 0.655 62 O 0.129 3 N 0.110 64 6 C 3.966 -- 3 N 1.604 63 N 1.211 85 H 0.923 65 6 C 3.979 -- 60 C 1.407 55 C 1.391 86 H 0.957 57 C 0.101 66 1 H 0.987 -- 24 C 0.927 67 1 H 0.993 -- 24 C 0.976 68 1 H 0.993 -- 24 C 0.969 69 1 H 0.991 -- 28 C 0.961 70 1 H 0.991 -- 29 C 0.962 71 1 H 0.995 -- 36 C 0.924 72 1 H 0.996 -- 37 C 0.956 73 1 H 0.992 -- 38 C 0.949 74 1 H 0.992 -- 38 C 0.959 75 1 H 0.994 -- 38 C 0.981 76 1 H 0.991 -- 42 C 0.960 77 1 H 0.992 -- 43 C 0.962 78 1 H 0.994 -- 50 C 0.891 79 1 H 0.994 -- 51 C 0.961 80 1 H 0.993 -- 52 C 0.980 81 1 H 0.991 -- 52 C 0.950 82 1 H 0.991 -- 52 C 0.951 83 1 H 0.990 -- 56 C 0.959 84 1 H 0.989 -- 57 C 0.956 85 1 H 0.997 -- 64 C 0.923 86 1 H 0.994 -- 65 C 0.957 87 7 N 3.512 -- 88 N 2.260 2 Mo 1.145 88 7 N 2.771 -- 87 N 2.260 2 Mo 0.429 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 3.819 3.074 0.964 full: 4.052 2.554 1.884 13.081 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -96.203 32.087 64.151 63.837 73.181 32.053 q+dip: -106.540 41.461 55.372 49.311 68.267 51.168 full: -105.455 37.231 53.745 44.693 72.201 51.710 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 840.6602936 center of mass at/Å : -5.7627469 2.8646008 3.4415140 moments of inertia/u·Å² : 0.6992492E+04 0.1496971E+05 0.1976524E+05 rotational constants/cm⁻¹ : 0.2410819E-02 0.1126116E-02 0.8528927E-03 * 80 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 2.0896061 2 42 Mo 3 7 N 2.1259650 3 7 N 4 6 C 1.4340948 4 6 C 5 6 C 1.5393619 5 6 C 6 7 N 1.4590478 6 7 N 7 6 C 1.4568919 1 7 N 8 6 C 1.4371236 6 7 N 9 6 C 1.4550817 9 6 C 10 6 C 1.5410434 2 42 Mo 11 7 N 1.9922119 10 6 C 11 7 N 1.4537042 8 6 C 12 1 H 1.0973568 8 6 C 13 1 H 1.0972158 7 6 C 14 1 H 1.0934797 7 6 C 15 1 H 1.0993782 10 6 C 16 1 H 1.0942538 10 6 C 17 1 H 1.0941479 9 6 C 18 1 H 1.0935826 9 6 C 19 1 H 1.0929111 4 6 C 20 1 H 1.0973463 4 6 C 21 1 H 1.0977875 5 6 C 22 1 H 1.0912946 5 6 C 23 1 H 1.0991173 25 6 C 26 8 O 1.2144662 27 6 C 28 6 C 1.3947717 28 6 C 29 6 C 1.3822449 29 6 C 30 6 C 1.3830704 30 6 C 32 6 C 1.3921438 33 6 C 34 8 O 1.2243125 33 6 C 35 7 N 1.3651861 1 7 N 36 6 C 1.2915814 35 7 N 36 6 C 1.3339936 27 6 C 37 6 C 1.3914783 32 6 C 37 6 C 1.3895469 39 6 C 40 8 O 1.2146842 41 6 C 42 6 C 1.3954667 42 6 C 43 6 C 1.3823712 43 6 C 44 6 C 1.3841663 44 6 C 46 6 C 1.3930253 47 6 C 48 8 O 1.2256220 47 6 C 49 7 N 1.3544793 11 7 N 50 6 C 1.3304402 49 7 N 50 6 C 1.2913835 41 6 C 51 6 C 1.3922829 46 6 C 51 6 C 1.3889732 53 6 C 54 8 O 1.2156268 55 6 C 56 6 C 1.3949658 56 6 C 57 6 C 1.3840896 57 6 C 58 6 C 1.3811705 58 6 C 60 6 C 1.3928314 61 6 C 62 8 O 1.2229447 2 42 Mo 63 7 N 2.1349016 (max) 61 6 C 63 7 N 1.3655351 3 7 N 64 6 C 1.2808397 63 7 N 64 6 C 1.3553671 55 6 C 65 6 C 1.3928853 60 6 C 65 6 C 1.3859357 24 6 C 66 1 H 1.0903242 24 6 C 67 1 H 1.0869389 24 6 C 68 1 H 1.0854160 28 6 C 69 1 H 1.0780225 29 6 C 70 1 H 1.0783057 36 6 C 71 1 H 1.0942404 37 6 C 72 1 H 1.0819028 38 6 C 73 1 H 1.0878519 38 6 C 74 1 H 1.0869210 38 6 C 75 1 H 1.0871083 42 6 C 76 1 H 1.0772425 43 6 C 77 1 H 1.0787798 50 6 C 78 1 H 1.0956409 51 6 C 79 1 H 1.0806675 52 6 C 80 1 H 1.0870316 52 6 C 81 1 H 1.0877326 52 6 C 82 1 H 1.0871614 56 6 C 83 1 H 1.0771851 (min) 57 6 C 84 1 H 1.0803564 64 6 C 85 1 H 1.0947920 65 6 C 86 1 H 1.0793924 2 42 Mo 87 7 N 1.8350420 87 7 N 88 7 N 1.1343489 * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 33 1.0888147 1.0993782 1.0771851 6 C 6 C 20 1.4040913 1.5410434 1.3811705 6 C 7 N 15 1.3776500 1.4590478 1.2808397 7 N 7 N 1 1.1343489 1.1343489 1.1343489 6 C 8 O 6 1.2196094 1.2256220 1.2144662 7 N 42 Mo 5 2.0355453 2.1349016 1.8350420 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 -0.00 0.00 eigval : 8.48 9.60 14.18 17.67 20.39 28.05 eigval : 29.87 35.34 35.75 40.31 44.00 51.16 eigval : 58.10 65.77 66.71 68.13 77.97 88.14 eigval : 89.90 95.72 97.82 99.94 108.00 113.73 eigval : 116.77 119.61 123.83 141.10 143.81 147.03 eigval : 149.05 154.01 167.75 169.41 180.71 187.44 eigval : 189.12 194.31 200.46 209.65 214.04 219.81 eigval : 225.63 234.49 250.70 260.04 268.67 276.34 eigval : 279.43 281.16 289.29 295.20 306.61 310.01 eigval : 314.13 318.71 325.31 328.43 334.62 339.53 eigval : 348.86 357.12 367.35 371.46 381.36 392.22 eigval : 414.11 415.57 421.92 435.03 440.06 444.54 eigval : 449.59 450.95 453.83 458.09 466.82 479.61 eigval : 491.34 510.09 513.62 531.57 549.17 551.77 eigval : 558.21 558.69 561.20 565.08 575.56 583.86 eigval : 591.81 607.78 612.59 625.47 632.12 642.43 eigval : 647.97 665.39 669.20 676.37 682.83 705.80 eigval : 706.32 719.13 727.14 728.63 740.26 789.54 eigval : 815.63 819.50 820.97 825.14 832.05 841.61 eigval : 845.30 848.57 857.47 864.04 872.54 887.33 eigval : 890.74 898.28 905.60 908.09 909.22 913.06 eigval : 915.89 920.77 925.38 972.39 976.65 980.29 eigval : 982.96 985.41 994.96 995.68 1006.08 1022.59 eigval : 1044.51 1053.48 1059.61 1061.12 1075.51 1077.89 eigval : 1087.28 1096.93 1097.83 1099.23 1114.58 1122.44 eigval : 1140.94 1144.09 1147.75 1149.54 1156.57 1169.63 eigval : 1172.11 1189.77 1191.70 1194.09 1197.01 1199.75 eigval : 1204.14 1207.13 1212.18 1218.65 1221.88 1222.75 eigval : 1223.67 1228.40 1245.20 1264.86 1265.55 1273.06 eigval : 1278.33 1295.76 1304.35 1305.63 1309.88 1321.09 eigval : 1322.76 1326.98 1328.43 1343.31 1350.51 1352.11 eigval : 1355.53 1356.38 1358.39 1383.51 1394.51 1396.27 eigval : 1403.53 1408.51 1433.86 1440.09 1441.12 1441.72 eigval : 1442.77 1443.15 1444.08 1448.62 1449.82 1454.76 eigval : 1458.31 1458.93 1459.91 1462.80 1469.75 1566.03 eigval : 1567.15 1567.48 1569.26 1575.78 1577.71 1585.82 eigval : 1599.05 1631.65 1633.89 1639.34 1646.86 1697.74 eigval : 1698.35 1704.79 2091.07 2880.86 2884.07 2889.64 eigval : 2896.49 2902.54 2904.32 2906.61 2916.41 2919.06 eigval : 2930.09 2950.56 2958.16 2962.22 2972.43 2994.29 eigval : 3004.23 3026.72 3030.33 3034.08 3038.34 3047.57 eigval : 3055.51 3055.59 3058.41 3070.51 3092.12 3093.53 eigval : 3105.34 3105.37 3109.18 3118.60 3121.35 3121.70 reduced masses (amu) 1: 24.45 2: 14.21 3: 17.44 4: 21.05 5: 17.29 6: 14.33 7: 12.29 8: 15.40 9: 13.81 10: 14.49 11: 13.58 12: 17.04 13: 14.26 14: 14.33 15: 15.55 16: 14.06 17: 15.38 18: 13.64 19: 14.89 20: 14.72 21: 12.71 22: 17.69 23: 18.10 24: 18.68 25: 13.82 26: 16.80 27: 17.27 28: 15.97 29: 20.47 30: 15.18 31: 18.19 32: 15.19 33: 13.80 34: 21.16 35: 13.59 36: 20.62 37: 12.41 38: 14.67 39: 16.26 40: 21.28 41: 13.50 42: 6.16 43: 2.18 44: 9.32 45: 2.61 46: 18.22 47: 18.16 48: 13.31 49: 14.09 50: 12.74 51: 15.45 52: 13.98 53: 18.31 54: 12.59 55: 12.88 56: 18.62 57: 14.01 58: 14.02 59: 14.55 60: 15.84 61: 12.75 62: 15.51 63: 13.60 64: 13.92 65: 13.37 66: 12.03 67: 15.16 68: 12.59 69: 12.91 70: 13.70 71: 18.08 72: 16.20 73: 11.38 74: 11.71 75: 12.96 76: 11.07 77: 10.34 78: 11.15 79: 11.84 80: 11.89 81: 11.58 82: 11.41 83: 10.86 84: 10.41 85: 12.95 86: 21.17 87: 11.20 88: 12.53 89: 12.82 90: 22.30 91: 12.16 92: 12.63 93: 20.56 94: 10.29 95: 12.74 96: 13.45 97: 10.20 98: 11.69 99: 11.71 100: 11.64 101: 11.91 102: 11.39 103: 11.25 104: 10.99 105: 11.11 106: 11.01 107: 11.78 108: 12.10 109: 12.18 110: 12.04 111: 12.09 112: 11.98 113: 12.36 114: 6.60 115: 11.26 116: 11.86 117: 11.61 118: 4.30 119: 4.41 120: 4.11 121: 6.48 122: 5.84 123: 5.84 124: 5.32 125: 8.32 126: 3.31 127: 3.36 128: 10.23 129: 9.02 130: 5.14 131: 4.21 132: 3.93 133: 9.17 134: 9.63 135: 3.70 136: 9.10 137: 6.57 138: 8.23 139: 6.31 140: 6.10 141: 6.54 142: 6.60 143: 6.47 144: 7.63 145: 9.03 146: 8.48 147: 8.19 148: 9.15 149: 10.09 150: 10.47 151: 8.40 152: 6.86 153: 6.93 154: 8.30 155: 9.58 156: 9.97 157: 7.60 158: 6.25 159: 6.20 160: 5.44 161: 5.93 162: 3.94 163: 3.86 164: 6.37 165: 7.48 166: 6.35 167: 6.32 168: 5.38 169: 5.75 170: 5.68 171: 8.35 172: 6.52 173: 6.02 174: 4.92 175: 6.26 176: 6.18 177: 5.68 178: 11.05 179: 11.10 180: 6.48 181: 10.39 182: 3.67 183: 5.25 184: 4.59 185: 3.93 186: 11.96 187: 4.24 188: 11.92 189: 11.87 190: 4.61 191: 3.18 192: 4.27 193: 9.45 194: 3.28 195: 3.90 196: 12.34 197: 10.44 198: 10.78 199: 10.83 200: 11.14 201: 1.89 202: 1.88 203: 2.85 204: 2.41 205: 1.88 206: 1.92 207: 1.72 208: 1.97 209: 1.65 210: 9.08 211: 4.54 212: 7.43 213: 9.38 214: 1.85 215: 1.92 216: 11.72 217: 11.82 218: 11.72 219: 11.91 220: 11.73 221: 11.75 222: 12.47 223: 12.57 224: 12.80 225: 13.30 226: 13.26 227: 13.35 228: 13.31 229: 13.33 230: 13.35 231: 14.02 232: 1.74 233: 1.74 234: 1.74 235: 1.96 236: 1.75 237: 1.97 238: 1.76 239: 1.48 240: 1.46 241: 1.81 242: 1.76 243: 1.65 244: 1.72 245: 1.74 246: 1.72 247: 1.74 248: 1.78 249: 1.91 250: 1.46 251: 1.60 252: 1.44 253: 1.80 254: 1.79 255: 1.99 256: 1.83 257: 1.83 258: 1.84 259: 1.82 260: 1.82 261: 1.80 262: 1.89 263: 1.87 264: 1.86 IR intensities (km·mol⁻¹) 1: 0.11 2: 0.16 3: 0.20 4: 0.25 5: 0.02 6: 0.20 7: 1.78 8: 0.51 9: 3.69 10: 3.49 11: 2.44 12: 0.53 13: 0.20 14: 12.66 15: 7.35 16: 1.02 17: 5.95 18: 2.85 19: 1.60 20: 0.21 21: 2.42 22: 0.90 23: 7.37 24: 9.02 25: 3.36 26: 5.84 27: 0.14 28: 13.34 29: 10.31 30: 11.73 31: 7.34 32: 1.21 33: 12.15 34: 3.03 35: 3.83 36: 7.08 37: 2.42 38: 1.19 39: 5.35 40: 11.75 41: 6.33 42: 1.31 43: 0.85 44: 3.99 45: 1.84 46: 5.79 47: 9.58 48: 17.03 49: 3.03 50: 18.90 51: 20.19 52: 1.47 53: 6.94 54: 5.08 55: 2.70 56: 24.86 57: 10.39 58: 10.13 59: 7.12 60: 15.12 61: 2.81 62: 14.08 63: 17.14 64: 10.79 65: 12.70 66: 1.59 67: 15.58 68: 11.13 69: 4.36 70: 41.51 71: 1.05 72: 0.40 73: 15.23 74: 35.13 75: 33.69 76: 2.76 77: 26.66 78: 17.20 79: 21.05 80: 6.88 81: 4.58 82: 2.81 83: 4.02 84: 1.04 85: 16.73 86: 2.46 87: 11.41 88: 26.21 89: 30.52 90: 15.40 91: 49.04 92: 94.87 93: 21.55 94: 3.16 95: 40.70 96: 65.35 97: 16.47 98: 28.17 99: 8.79 100: 44.92 101: 14.25 102: 9.18 103: 9.07 104: 8.79 105: 0.73 106: 3.26 107: 6.36 108: 10.02 109: 67.20 110: 40.27 111: 33.76 112: 36.94 113: 26.99 114: 13.02 115: 27.46 116: 24.21 117: 55.61 118: 31.58 119: 42.79 120: 40.82 121: 57.64 122: 14.07 123: 5.19 124: 14.71 125: 19.61 126: 1.79 127: 8.90 128: 9.52 129: 15.96 130: 5.82 131: 16.12 132: 3.49 133:119.21 134: 66.50 135: 2.61 136: 10.40 137: 47.51 138: 3.48 139: 30.16 140: 14.83 141: 32.27 142: 38.06 143: 17.91 144: 48.75 145: 91.28 146: 8.77 147: 24.96 148: 12.05 149: 25.29 150:105.57 151:167.63 152: 38.87 153: 66.46 154:180.15 155: 6.17 156:149.31 157: 81.28 158: 6.24 159: 10.05 160: 20.39 161: 42.70 162: 16.34 163: 15.48 164:305.52 165: 84.59 166:353.60 167:241.50 168: 67.16 169: 34.39 170:118.17 171:550.56 172: 77.44 173:234.71 174: 38.90 175:365.60 176:225.14 177: 26.56 178: 86.82 179:140.41 180: 59.30 181:302.58 182: 26.39 183:214.27 184:110.34 185: 15.57 186: 15.86 187: 5.60 188: 0.62 189: 2.78 190: 32.10 191:110.85 192:243.58 193:278.08 194: 81.52 195: 34.16 196:****** 197: 29.41 198: 19.61 199: 20.58 200: 70.02 201: 38.23 202: 21.26 203: 28.88 204: 24.55 205: 7.20 206: 4.69 207: 3.52 208: 10.77 209: 13.94 210: 5.84 211: 7.41 212: 38.61 213: 19.80 214: 8.71 215: 8.88 216:146.66 217:367.58 218: 16.29 219:****** 220: 71.70 221:164.17 222:****** 223: 97.99 224:136.19 225:702.24 226:413.14 227:717.40 228:283.59 229:474.33 230:609.65 231:****** 232: 20.41 233: 89.68 234: 47.79 235: 13.90 236: 25.90 237: 5.72 238: 24.75 239: 63.00 240: 35.17 241: 11.78 242: 28.85 243: 5.65 244: 15.50 245: 18.61 246: 15.44 247: 9.36 248: 2.81 249: 1.69 250: 1.49 251: 1.93 252: 2.21 253: 13.53 254: 15.11 255: 9.38 256: 9.62 257: 0.16 258: 7.59 259: 1.70 260: 1.88 261: 1.17 262: 2.43 263: 2.49 264: 0.36 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo ................................................... : SETUP : :.................................................: : # frequencies 258 : : # 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 8.48 -2.48630 ( 0.08%) -1.58220 ( 99.92%) -1.58295 2 9.60 -2.41246 ( 0.14%) -1.54528 ( 99.86%) -1.54646 3 14.18 -2.18182 ( 0.64%) -1.42995 ( 99.36%) -1.43477 4 17.67 -2.05117 ( 1.54%) -1.36459 ( 98.46%) -1.37515 5 20.39 -1.96665 ( 2.69%) -1.32230 ( 97.31%) -1.33963 6 28.05 -1.77776 ( 9.01%) -1.22776 ( 90.99%) -1.27734 7 29.87 -1.74062 ( 11.30%) -1.20916 ( 88.70%) -1.26920 8 35.34 -1.64110 ( 19.98%) -1.15930 ( 80.02%) -1.25557 9 35.75 -1.63436 ( 20.72%) -1.15592 ( 79.28%) -1.25505 10 40.31 -1.56345 ( 29.70%) -1.12037 ( 70.30%) -1.25195 11 44.00 -1.51169 ( 37.49%) -1.09440 ( 62.51%) -1.25085 12 51.16 -1.42283 ( 52.28%) -1.04977 ( 47.72%) -1.24482 13 58.10 -1.34790 ( 64.57%) -1.01209 ( 35.43%) -1.22892 14 65.77 -1.27492 ( 74.96%) -0.97533 ( 25.04%) -1.19991 15 66.71 -1.26659 ( 76.01%) -0.97113 ( 23.99%) -1.19572 16 68.13 -1.25426 ( 77.51%) -0.96491 ( 22.49%) -1.18918 17 77.97 -1.17509 ( 85.54%) -0.92492 ( 14.46%) -1.13891 18 88.14 -1.10342 ( 90.62%) -0.88860 ( 9.38%) -1.08326 19 89.90 -1.09191 ( 91.27%) -0.88276 ( 8.73%) -1.07364 20 95.72 -1.05536 ( 93.07%) -0.86417 ( 6.93%) -1.04211 21 97.82 -1.04273 ( 93.61%) -0.85774 ( 6.39%) -1.03091 22 99.94 -1.03024 ( 94.10%) -0.85138 ( 5.90%) -1.01970 23 108.00 -0.98524 ( 95.61%) -0.82840 ( 4.39%) -0.97835 24 113.73 -0.95534 ( 96.40%) -0.81309 ( 3.60%) -0.95022 25 116.77 -0.94013 ( 96.75%) -0.80529 ( 3.25%) -0.93574 26 119.61 -0.92624 ( 97.04%) -0.79816 ( 2.96%) -0.92245 27 123.83 -0.90629 ( 97.41%) -0.78789 ( 2.59%) -0.90322 28 141.10 -0.83150 ( 98.45%) -0.74921 ( 1.55%) -0.83022 29 143.81 -0.82066 ( 98.56%) -0.74357 ( 1.44%) -0.81955 30 147.03 -0.80808 ( 98.68%) -0.73702 ( 1.32%) -0.80714 31 149.05 -0.80032 ( 98.75%) -0.73297 ( 1.25%) -0.79948 32 154.01 -0.78178 ( 98.90%) -0.72328 ( 1.10%) -0.78114 33 167.75 -0.73361 ( 99.22%) -0.69796 ( 0.78%) -0.73333 34 169.41 -0.72808 ( 99.25%) -0.69504 ( 0.75%) -0.72783 35 180.71 -0.69202 ( 99.42%) -0.67591 ( 0.58%) -0.69192 36 187.44 -0.67174 ( 99.50%) -0.66509 ( 0.50%) -0.67170 37 189.12 -0.66680 ( 99.51%) -0.66244 ( 0.49%) -0.66677 38 194.31 -0.65186 ( 99.56%) -0.65443 ( 0.44%) -0.65187 39 200.46 -0.63473 ( 99.61%) -0.64520 ( 0.39%) -0.63477 40 209.65 -0.61022 ( 99.68%) -0.63191 ( 0.32%) -0.61029 41 214.04 -0.59897 ( 99.70%) -0.62577 ( 0.30%) -0.59905 42 219.81 -0.58457 ( 99.73%) -0.61789 ( 0.27%) -0.58466 43 225.63 -0.57050 ( 99.76%) -0.61015 ( 0.24%) -0.57060 44 234.49 -0.54988 ( 99.79%) -0.59874 ( 0.21%) -0.54998 45 250.70 -0.51451 ( 99.84%) -0.57894 ( 0.16%) -0.51461 46 260.04 -0.49537 ( 99.86%) -0.56810 ( 0.14%) -0.49547 47 268.67 -0.47846 ( 99.88%) -0.55843 ( 0.12%) -0.47855 48 276.34 -0.46398 ( 99.89%) -0.55009 ( 0.11%) -0.46407 49 279.43 -0.45830 ( 99.90%) -0.54680 ( 0.10%) -0.45840 50 281.16 -0.45515 ( 99.90%) -0.54497 ( 0.10%) -0.45524 51 289.29 -0.44069 ( 99.91%) -0.53652 ( 0.09%) -0.44078 52 295.20 -0.43052 ( 99.92%) -0.53053 ( 0.08%) -0.43060 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.230E+27 32057.281 182.923 205.429 ROT 0.110E+09 888.752 2.981 39.775 INT 0.252E+35 32946.034 185.903 245.204 TR 0.236E+29 1481.254 4.968 46.043 TOT 34427.2876 190.8716 291.2475 1218.5794 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.548634E-01 0.690743E+00 0.138381E+00 0.552362E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -160.581202298084 Eh :: ::.................................................:: :: total energy -161.133564445327 Eh :: :: zero point energy 0.635879845249 Eh :: :: G(RRHO) w/o ZPVE -0.083517698006 Eh :: :: G(RRHO) contrib. 0.552362147243 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -161.133564445327 Eh | | TOTAL ENTHALPY -160.442821225113 Eh | | TOTAL FREE ENERGY -160.581202298084 Eh | | GRADIENT NORM 0.000447936915 Eh/α | | HOMO-LUMO GAP 0.771688511823 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:30:00.641 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 27.087 sec * cpu-time: 0 d, 0 h, 5 min, 19.110 sec * ratio c/w: 11.781 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.307 sec * cpu-time: 0 d, 0 h, 0 min, 3.667 sec * ratio c/w: 11.927 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 7.273 sec * cpu-time: 0 d, 0 h, 1 min, 27.194 sec * ratio c/w: 11.989 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 19.208 sec * cpu-time: 0 d, 0 h, 3 min, 45.526 sec * ratio c/w: 11.741 speedup