----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 12:30:04.124 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 1 --ohess -- orca.xyz hostname : node311 coordinate file : orca.xyz omp threads : 12 ######################################################################## [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 262 : : # atomic orbitals 261 : : # shells 147 : : # electrons 287 : : 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 -162.4827586 -0.162483E+03 0.747E+00 1.52 0.0 T 2 -161.5533241 0.929434E+00 0.103E+01 0.17 1.0 T 3 -163.9257929 -0.237247E+01 0.296E+00 0.16 1.0 T 4 -163.9872737 -0.614808E-01 0.209E+00 0.91 1.0 T 5 -163.7893654 0.197908E+00 0.261E+00 0.48 1.0 T 6 -164.0996263 -0.310261E+00 0.240E+00 0.78 1.0 T 7 -164.1130123 -0.133860E-01 0.130E+00 0.71 1.0 T 8 -164.1266830 -0.136707E-01 0.636E-01 0.47 1.0 T 9 -164.1307068 -0.402376E-02 0.145E-01 0.30 1.0 T 10 -164.1308887 -0.181893E-03 0.688E-02 0.28 1.0 T 11 -164.1309337 -0.449935E-04 0.619E-02 0.26 1.0 T 12 -164.1309234 0.103308E-04 0.486E-02 0.27 1.0 T 13 -164.1309753 -0.519949E-04 0.154E-02 0.26 1.0 T 14 -164.1309753 0.697260E-07 0.906E-03 0.26 1.2 T 15 -164.1309766 -0.133031E-05 0.512E-03 0.26 2.0 T 16 -164.1309769 -0.289378E-06 0.138E-03 0.26 7.6 T 17 -164.1309769 -0.313958E-07 0.115E-03 0.26 9.2 T 18 -164.1309769 -0.610541E-08 0.955E-04 0.26 11.0 T 19 -164.1309769 -0.321259E-08 0.820E-04 0.26 12.8 T *** convergence criteria satisfied after 19 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8603244 -23.4106 ... ... ... ... 138 2.0000 -0.4333174 -11.7912 139 2.0000 -0.4312490 -11.7349 140 2.0000 -0.4279772 -11.6459 141 2.0000 -0.4277079 -11.6385 142 2.0000 -0.4237868 -11.5318 143 2.0000 -0.4061762 -11.0526 144 0.9933 -0.3594168 -9.7802 (HOMO) 145 0.0067 -0.3499280 -9.5220 (LUMO) 146 0.0000 -0.3395239 -9.2389 147 -0.3325844 -9.0501 148 -0.3218613 -8.7583 149 -0.3188777 -8.6771 ... ... ... 261 1.3556180 36.8882 ------------------------------------------------------------- HL-Gap 0.0094888 Eh 0.2582 eV Fermi-level -0.3687345 Eh -10.0338 eV SCC (total) 0 d, 0 h, 0 min, 0.286 sec SCC setup ... 0 min, 0.004 sec ( 1.281%) Dispersion ... 0 min, 0.003 sec ( 1.046%) classical contributions ... 0 min, 0.000 sec ( 0.065%) integral evaluation ... 0 min, 0.011 sec ( 3.921%) iterations ... 0 min, 0.226 sec ( 78.913%) molecular gradient ... 0 min, 0.041 sec ( 14.227%) printout ... 0 min, 0.002 sec ( 0.528%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -162.254290735728 Eh :: :: total w/o Gsasa/hb -162.215181422949 Eh :: :: gradient norm 0.092442374999 Eh/a0 :: :: HOMO-LUMO gap 0.258204356557 eV :: ::.................................................:: :: SCC energy -164.130976936418 Eh :: :: -> isotropic ES 0.359634516581 Eh :: :: -> anisotropic ES -0.023844914254 Eh :: :: -> anisotropic XC 0.061481154355 Eh :: :: -> dispersion -0.135630777961 Eh :: :: -> Gsolv -0.106953693240 Eh :: :: -> Gelec -0.067844380461 Eh :: :: -> Gsasa -0.043633192651 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.869181260071 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 273 : : ANC micro-cycles 20 : : degrees of freedom 267 : :.................................................: : 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 1.0008568109410147E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010082 0.010237 0.010259 0.010327 0.010378 0.010455 0.010760 0.010834 0.011270 0.011360 0.011511 Highest eigenvalues 2.084545 2.094955 2.105755 2.227103 2.247534 2.249594 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -164.1309769 -0.164131E+03 0.808E-05 0.26 0.0 T 2 -164.1309769 0.171866E-09 0.204E-04 0.26 51.3 T 3 -164.1309769 -0.254943E-09 0.483E-05 0.26 216.8 T SCC iter. ... 0 min, 0.037 sec gradient ... 0 min, 0.040 sec * total energy : -162.2542907 Eh change -0.8354704E-08 Eh gradient norm : 0.0924425 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3911674 α lambda -0.1797209E-01 maximum displ.: 0.1047106 α in ANC's #61, #49, #33, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -164.2221971 -0.164222E+03 0.417E-01 0.20 0.0 T 2 -164.2064033 0.157938E-01 0.143E+00 0.60 1.0 T 3 -164.2219821 -0.155788E-01 0.486E-01 0.37 1.0 T 4 -164.2211631 0.819007E-03 0.576E-01 0.20 1.0 T 5 -164.2250754 -0.391237E-02 0.121E-01 0.23 1.0 T 6 -164.2251272 -0.517203E-04 0.168E-01 0.28 1.0 T 7 -164.2254725 -0.345362E-03 0.775E-02 0.26 1.0 T 8 -164.2255563 -0.838060E-04 0.208E-02 0.25 1.0 T 9 -164.2255543 0.207606E-05 0.171E-02 0.25 1.0 T 10 -164.2255612 -0.698942E-05 0.192E-03 0.25 5.5 T 11 -164.2255613 -0.517809E-07 0.217E-03 0.25 4.8 T 12 -164.2255613 -0.351751E-07 0.871E-04 0.25 12.0 T 13 -164.2255613 -0.675936E-08 0.344E-04 0.25 30.5 T SCC iter. ... 0 min, 0.148 sec gradient ... 0 min, 0.040 sec * total energy : -162.2668276 Eh change -0.1253689E-01 Eh gradient norm : 0.0404965 Eh/α predicted -0.1037289E-01 ( -17.26%) displ. norm : 0.4874219 α lambda -0.8802104E-02 maximum displ.: 0.1477576 α in ANC's #12, #61, #33, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -164.2874978 -0.164287E+03 0.377E-01 0.26 0.0 T 2 -164.2787922 0.870553E-02 0.119E+00 0.46 1.0 T 3 -164.2884404 -0.964819E-02 0.179E-01 0.31 1.0 T 4 -164.2879749 0.465507E-03 0.260E-01 0.26 1.0 T 5 -164.2887815 -0.806595E-03 0.782E-02 0.30 1.0 T 6 -164.2888060 -0.244455E-04 0.346E-02 0.29 1.0 T 7 -164.2888239 -0.179310E-04 0.777E-03 0.29 1.3 T 8 -164.2888241 -0.219217E-06 0.537E-03 0.29 2.0 T 9 -164.2888244 -0.231312E-06 0.266E-03 0.29 3.9 T 10 -164.2888244 -0.434819E-07 0.138E-03 0.29 7.6 T 11 -164.2888244 -0.842508E-08 0.101E-03 0.29 10.4 T 12 -164.2888244 -0.819841E-08 0.612E-04 0.29 17.1 T 13 -164.2888244 -0.349803E-08 0.219E-04 0.29 47.8 T SCC iter. ... 0 min, 0.150 sec gradient ... 0 min, 0.040 sec * total energy : -162.2716438 Eh change -0.4816161E-02 Eh gradient norm : 0.0273223 Eh/α predicted -0.5446659E-02 ( 13.09%) displ. norm : 0.4849492 α lambda -0.4822243E-02 maximum displ.: 0.1819880 α in ANC's #12, #39, #15, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -164.2962158 -0.164296E+03 0.630E-01 0.26 0.0 T 2 -164.2624156 0.338002E-01 0.226E+00 0.72 1.0 T 3 -164.2957381 -0.333225E-01 0.686E-01 0.43 1.0 T 4 -164.3016049 -0.586676E-02 0.250E-01 0.29 1.0 T 5 -164.3014080 0.196836E-03 0.252E-01 0.28 1.0 T 6 -164.3020540 -0.645956E-03 0.152E-01 0.32 1.0 T 7 -164.3023659 -0.311924E-03 0.332E-02 0.31 1.0 T 8 -164.3023837 -0.177738E-04 0.113E-02 0.30 1.0 T 9 -164.3023843 -0.618116E-06 0.824E-03 0.31 1.3 T 10 -164.3023850 -0.666467E-06 0.344E-03 0.30 3.0 T 11 -164.3023851 -0.177449E-06 0.953E-04 0.30 11.0 T 12 -164.3023852 -0.193609E-07 0.549E-04 0.30 19.1 T SCC iter. ... 0 min, 0.138 sec gradient ... 0 min, 0.040 sec * total energy : -162.2741931 Eh change -0.2549306E-02 Eh gradient norm : 0.0263429 Eh/α predicted -0.2978166E-02 ( 16.82%) displ. norm : 0.4457134 α lambda -0.3046641E-02 maximum displ.: 0.2064531 α in ANC's #12, #15, #18, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -164.2903889 -0.164290E+03 0.380E-01 0.29 0.0 T 2 -164.2758519 0.145370E-01 0.148E+00 0.48 1.0 T 3 -164.2910916 -0.152397E-01 0.258E-01 0.34 1.0 T 4 -164.2917580 -0.666450E-03 0.133E-01 0.30 1.0 T 5 -164.2918187 -0.606928E-04 0.109E-01 0.31 1.0 T 6 -164.2919179 -0.991793E-04 0.557E-02 0.32 1.0 T 7 -164.2919588 -0.409555E-04 0.219E-02 0.31 1.0 T 8 -164.2919642 -0.530358E-05 0.100E-02 0.31 1.0 T 9 -164.2919658 -0.160167E-05 0.172E-03 0.31 6.1 T 10 -164.2919656 0.146250E-06 0.356E-03 0.31 2.9 T 11 -164.2919658 -0.171757E-06 0.612E-04 0.31 17.1 T 12 -164.2919658 0.834291E-09 0.470E-04 0.31 22.3 T SCC iter. ... 0 min, 0.139 sec gradient ... 0 min, 0.041 sec * total energy : -162.2766408 Eh change -0.2447655E-02 Eh gradient norm : 0.0160204 Eh/α predicted -0.1825954E-02 ( -25.40%) displ. norm : 0.6522060 α lambda -0.3264598E-02 maximum displ.: 0.3151156 α in ANC's #12, #18, #15, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -164.2761554 -0.164276E+03 0.564E-01 0.29 0.0 T 2 -164.2455608 0.305946E-01 0.215E+00 0.58 1.0 T 3 -164.2768691 -0.313083E-01 0.461E-01 0.36 1.0 T 4 -164.2795488 -0.267965E-02 0.166E-01 0.31 1.0 T 5 -164.2794752 0.735657E-04 0.178E-01 0.31 1.0 T 6 -164.2797701 -0.294887E-03 0.925E-02 0.32 1.0 T 7 -164.2798998 -0.129740E-03 0.290E-02 0.31 1.0 T 8 -164.2799092 -0.935053E-05 0.128E-02 0.32 1.0 T 9 -164.2799119 -0.268705E-05 0.292E-03 0.32 3.6 T 10 -164.2799116 0.300081E-06 0.497E-03 0.32 2.1 T 11 -164.2799119 -0.341254E-06 0.135E-03 0.32 7.7 T 12 -164.2799119 -0.185138E-07 0.708E-04 0.32 14.8 T 13 -164.2799119 -0.786642E-08 0.155E-04 0.32 67.8 T SCC iter. ... 0 min, 0.150 sec gradient ... 0 min, 0.040 sec * total energy : -162.2791510 Eh change -0.2510231E-02 Eh gradient norm : 0.0144983 Eh/α predicted -0.2326641E-02 ( -7.31%) displ. norm : 0.6625184 α lambda -0.2362374E-02 maximum displ.: 0.3210782 α in ANC's #12, #18, #15, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -164.2715934 -0.164272E+03 0.627E-01 0.29 0.0 T 2 -164.2267650 0.448285E-01 0.248E+00 0.61 1.0 T 3 -164.2711741 -0.444091E-01 0.603E-01 0.36 1.0 T 4 -164.2770389 -0.586480E-02 0.111E-01 0.30 1.0 T 5 -164.2763086 0.730232E-03 0.231E-01 0.30 1.0 T 6 -164.2769559 -0.647224E-03 0.110E-01 0.31 1.0 T 7 -164.2771820 -0.226150E-03 0.169E-02 0.31 1.0 T 8 -164.2771844 -0.237019E-05 0.744E-03 0.31 1.4 T 9 -164.2771849 -0.479343E-06 0.410E-03 0.31 2.6 T 10 -164.2771849 -0.646645E-07 0.284E-03 0.31 3.7 T 11 -164.2771850 -0.528703E-07 0.242E-03 0.31 4.3 T 12 -164.2771851 -0.843403E-07 0.625E-04 0.31 16.8 T 13 -164.2771851 -0.586058E-08 0.231E-04 0.31 45.3 T SCC iter. ... 0 min, 0.148 sec gradient ... 0 min, 0.040 sec * total energy : -162.2811518 Eh change -0.2000857E-02 Eh gradient norm : 0.0187918 Eh/α predicted -0.1699647E-02 ( -15.05%) displ. norm : 0.7080720 α lambda -0.2546621E-02 maximum displ.: 0.3345303 α in ANC's #12, #18, #15, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -164.2745114 -0.164275E+03 0.660E-01 0.29 0.0 T 2 -164.2188172 0.556942E-01 0.267E+00 0.60 1.0 T 3 -164.2726754 -0.538582E-01 0.682E-01 0.34 1.0 T 4 -164.2815325 -0.885704E-02 0.942E-02 0.29 1.0 T 5 -164.2809783 0.554220E-03 0.191E-01 0.28 1.0 T 6 -164.2814088 -0.430506E-03 0.999E-02 0.29 1.0 T 7 -164.2816143 -0.205544E-03 0.335E-02 0.28 1.0 T 8 -164.2816304 -0.161127E-04 0.134E-02 0.29 1.0 T 9 -164.2816336 -0.315503E-05 0.233E-03 0.29 4.5 T 10 -164.2816334 0.180926E-06 0.292E-03 0.29 3.6 T 11 -164.2816335 -0.139522E-06 0.241E-03 0.29 4.4 T 12 -164.2816336 -0.733831E-07 0.505E-04 0.29 20.7 T 13 -164.2816336 -0.300514E-08 0.310E-04 0.29 33.9 T SCC iter. ... 0 min, 0.148 sec gradient ... 0 min, 0.041 sec * total energy : -162.2833539 Eh change -0.2202077E-02 Eh gradient norm : 0.0164786 Eh/α predicted -0.1911706E-02 ( -13.19%) displ. norm : 0.7325518 α lambda -0.2629927E-02 maximum displ.: 0.3270166 α in ANC's #12, #6, #15, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -164.2828034 -0.164283E+03 0.651E-01 0.27 0.0 T 2 -164.2183754 0.644280E-01 0.266E+00 0.55 1.0 T 3 -164.2794385 -0.610631E-01 0.678E-01 0.30 1.0 T 4 -164.2909415 -0.115030E-01 0.994E-02 0.26 1.0 T 5 -164.2904666 0.474892E-03 0.171E-01 0.25 1.0 T 6 -164.2908348 -0.368229E-03 0.966E-02 0.25 1.0 T 7 -164.2910834 -0.248530E-03 0.346E-02 0.25 1.0 T 8 -164.2911081 -0.246891E-04 0.108E-02 0.25 1.0 T 9 -164.2911102 -0.212732E-05 0.288E-03 0.25 3.6 T 10 -164.2911098 0.346543E-06 0.403E-03 0.25 2.6 T 11 -164.2911103 -0.437971E-06 0.770E-04 0.25 13.6 T 12 -164.2911103 -0.256654E-08 0.563E-04 0.25 18.6 T SCC iter. ... 0 min, 0.138 sec gradient ... 0 min, 0.041 sec * total energy : -162.2856559 Eh change -0.2302027E-02 Eh gradient norm : 0.0116730 Eh/α predicted -0.2020616E-02 ( -12.22%) displ. norm : 0.8014693 α lambda -0.2611371E-02 maximum displ.: 0.3548520 α in ANC's #12, #6, #5, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -164.2890786 -0.164289E+03 0.575E-01 0.25 0.0 T 2 -164.2262716 0.628070E-01 0.229E+00 0.46 1.0 T 3 -164.2870554 -0.607838E-01 0.512E-01 0.24 1.0 T 4 -164.2964101 -0.935468E-02 0.137E-01 0.23 1.0 T 5 -164.2966428 -0.232748E-03 0.112E-01 0.22 1.0 T 6 -164.2967023 -0.594752E-04 0.819E-02 0.22 1.0 T 7 -164.2969336 -0.231338E-03 0.315E-02 0.22 1.0 T 8 -164.2969698 -0.361986E-04 0.849E-03 0.22 1.2 T 9 -164.2969710 -0.118128E-05 0.260E-03 0.22 4.0 T 10 -164.2969706 0.462329E-06 0.386E-03 0.22 2.7 T 11 -164.2969711 -0.511503E-06 0.871E-04 0.22 12.0 T 12 -164.2969711 -0.183263E-07 0.474E-04 0.22 22.1 T SCC iter. ... 0 min, 0.138 sec gradient ... 0 min, 0.041 sec * total energy : -162.2880175 Eh change -0.2361512E-02 Eh gradient norm : 0.0100255 Eh/α predicted -0.2144400E-02 ( -9.19%) displ. norm : 0.8784584 α lambda -0.2778052E-02 maximum displ.: 0.3683761 α in ANC's #12, #6, #5, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -164.2881081 -0.164288E+03 0.470E-01 0.24 0.0 T 2 -164.2262006 0.619075E-01 0.164E+00 0.36 1.0 T 3 -164.2931715 -0.669709E-01 0.193E-01 0.18 1.0 T 4 -164.2944215 -0.125001E-02 0.140E-01 0.20 1.0 T 5 -164.2951136 -0.692144E-03 0.598E-02 0.18 1.0 T 6 -164.2951760 -0.623531E-04 0.435E-02 0.19 1.0 T 7 -164.2951828 -0.680821E-05 0.269E-02 0.19 1.0 T 8 -164.2952342 -0.514267E-04 0.650E-03 0.19 1.6 T 9 -164.2952359 -0.171586E-05 0.285E-03 0.19 3.7 T 10 -164.2952356 0.380586E-06 0.355E-03 0.19 3.0 T 11 -164.2952361 -0.541090E-06 0.833E-04 0.19 12.6 T 12 -164.2952361 -0.425027E-08 0.564E-04 0.19 18.6 T SCC iter. ... 0 min, 0.139 sec gradient ... 0 min, 0.041 sec * total energy : -162.2905258 Eh change -0.2508343E-02 Eh gradient norm : 0.0187530 Eh/α predicted -0.2460922E-02 ( -1.89%) displ. norm : 0.8345350 α lambda -0.3394009E-02 maximum displ.: 0.3142020 α in ANC's #12, #6, #5, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -164.3012435 -0.164301E+03 0.316E-01 0.19 0.0 T 2 -164.2528523 0.483912E-01 0.100E+00 0.22 1.0 T 3 -164.3037165 -0.508642E-01 0.171E-01 0.18 1.0 T 4 -164.3047809 -0.106439E-02 0.689E-02 0.16 1.0 T 5 -164.3047286 0.522541E-04 0.718E-02 0.15 1.0 T 6 -164.3047949 -0.662984E-04 0.319E-02 0.15 1.0 T 7 -164.3048090 -0.140919E-04 0.124E-02 0.15 1.0 T 8 -164.3048100 -0.995686E-06 0.580E-03 0.15 1.8 T 9 -164.3048107 -0.725204E-06 0.468E-03 0.16 2.2 T 10 -164.3048117 -0.101545E-05 0.139E-03 0.15 7.5 T 11 -164.3048118 -0.886074E-07 0.566E-04 0.15 18.5 T 12 -164.3048118 0.115964E-07 0.492E-04 0.15 21.3 T SCC iter. ... 0 min, 0.138 sec gradient ... 0 min, 0.041 sec * total energy : -162.2931674 Eh change -0.2641617E-02 Eh gradient norm : 0.0242269 Eh/α predicted -0.2878880E-02 ( 8.98%) displ. norm : 0.7751813 α lambda -0.3011088E-02 maximum displ.: 0.3679225 α in ANC's #12, #6, #5, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -164.2905975 -0.164291E+03 0.228E-01 0.22 0.0 T 2 -164.2577497 0.328478E-01 0.696E-01 0.15 1.0 T 3 -164.2916646 -0.339149E-01 0.163E-01 0.20 1.0 T 4 -164.2928479 -0.118332E-02 0.800E-02 0.18 1.0 T 5 -164.2928769 -0.289460E-04 0.790E-02 0.17 1.0 T 6 -164.2928805 -0.364540E-05 0.268E-02 0.16 1.0 T 7 -164.2929265 -0.459706E-04 0.893E-03 0.17 1.2 T 8 -164.2929199 0.655868E-05 0.950E-03 0.16 1.1 T 9 -164.2929270 -0.707786E-05 0.316E-03 0.17 3.3 T 10 -164.2929275 -0.548140E-06 0.210E-03 0.17 5.0 T 11 -164.2929276 -0.855672E-07 0.991E-04 0.17 10.6 T 12 -164.2929276 0.258808E-09 0.374E-04 0.17 28.0 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.041 sec * total energy : -162.2953680 Eh change -0.2200571E-02 Eh gradient norm : 0.0206289 Eh/α predicted -0.2410243E-02 ( 9.53%) displ. norm : 0.5352534 α lambda -0.3297289E-02 maximum displ.: 0.2074086 α in ANC's #6, #10, #12, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -164.3053078 -0.164305E+03 0.204E-01 0.18 0.0 T 2 -164.2984303 0.687747E-02 0.435E-01 0.13 1.0 T 3 -164.3050708 -0.664050E-02 0.133E-01 0.20 1.0 T 4 -164.3057971 -0.726291E-03 0.704E-02 0.16 1.0 T 5 -164.3057850 0.120740E-04 0.444E-02 0.17 1.0 T 6 -164.3059828 -0.197713E-03 0.230E-02 0.16 1.0 T 7 -164.3059934 -0.106890E-04 0.608E-03 0.17 1.7 T 8 -164.3059931 0.321600E-06 0.334E-03 0.17 3.1 T 9 -164.3059934 -0.288072E-06 0.247E-03 0.17 4.2 T 10 -164.3059936 -0.196578E-06 0.103E-03 0.17 10.2 T 11 -164.3059937 -0.413538E-07 0.502E-04 0.17 20.9 T 12 -164.3059937 -0.130345E-08 0.352E-04 0.17 29.7 T SCC iter. ... 0 min, 0.138 sec gradient ... 0 min, 0.041 sec * total energy : -162.2959594 Eh change -0.5914258E-03 Eh gradient norm : 0.0358582 Eh/α predicted -0.2120980E-02 ( 258.62%) displ. norm : 0.4788691 α lambda -0.3323368E-02 maximum displ.: 0.2074093 α in ANC's #6, #12, #5, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -164.3000639 -0.164300E+03 0.119E-01 0.21 0.0 T 2 -164.2993086 0.755320E-03 0.270E-01 0.16 1.0 T 3 -164.3003504 -0.104178E-02 0.667E-02 0.18 1.0 T 4 -164.2999333 0.417141E-03 0.830E-02 0.17 1.0 T 5 -164.3003279 -0.394615E-03 0.436E-02 0.19 1.0 T 6 -164.3004042 -0.763171E-04 0.156E-02 0.18 1.0 T 7 -164.3004066 -0.241448E-05 0.513E-03 0.18 2.0 T 8 -164.3004069 -0.309105E-06 0.260E-03 0.18 4.0 T 9 -164.3004070 -0.454255E-07 0.175E-03 0.18 6.0 T 10 -164.3004070 -0.219216E-07 0.677E-04 0.18 15.5 T 11 -164.3004070 -0.160835E-07 0.414E-04 0.18 25.3 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.041 sec * total energy : -162.2976439 Eh change -0.1684535E-02 Eh gradient norm : 0.0190571 Eh/α predicted -0.2042740E-02 ( 21.26%) displ. norm : 0.3351917 α lambda -0.1624524E-02 maximum displ.: 0.1684055 α in ANC's #6, #12, #7, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -164.3023200 -0.164302E+03 0.821E-02 0.19 0.0 T 2 -164.3018545 0.465543E-03 0.143E-01 0.22 1.0 T 3 -164.3023934 -0.538908E-03 0.459E-02 0.19 1.0 T 4 -164.3023884 0.493792E-05 0.433E-02 0.20 1.0 T 5 -164.3023908 -0.232858E-05 0.188E-02 0.19 1.0 T 6 -164.3024208 -0.300467E-04 0.614E-03 0.20 1.7 T 7 -164.3024224 -0.158507E-05 0.251E-03 0.20 4.2 T 8 -164.3024224 -0.398433E-07 0.177E-03 0.20 5.9 T 9 -164.3024225 -0.808862E-07 0.780E-04 0.20 13.4 T 10 -164.3024225 -0.746775E-08 0.248E-04 0.20 42.3 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.041 sec * total energy : -162.2982507 Eh change -0.6067029E-03 Eh gradient norm : 0.0237912 Eh/α predicted -0.9035229E-03 ( 48.92%) displ. norm : 0.3773866 α lambda -0.1241336E-02 maximum displ.: 0.2085550 α in ANC's #6, #12, #5, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -164.3017812 -0.164302E+03 0.654E-02 0.20 0.0 T 2 -164.3017134 0.678068E-04 0.972E-02 0.19 1.0 T 3 -164.3017857 -0.723263E-04 0.317E-02 0.20 1.0 T 4 -164.3016997 0.860199E-04 0.433E-02 0.19 1.0 T 5 -164.3017941 -0.944557E-04 0.143E-02 0.20 1.0 T 6 -164.3018027 -0.859864E-05 0.320E-03 0.20 3.3 T 7 -164.3018028 -0.365085E-07 0.163E-03 0.20 6.4 T 8 -164.3018028 -0.571335E-07 0.900E-04 0.20 11.6 T 9 -164.3018029 -0.270484E-07 0.650E-04 0.20 16.1 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.041 sec * total energy : -162.2991567 Eh change -0.9060190E-03 Eh gradient norm : 0.0136743 Eh/α predicted -0.7090671E-03 ( -21.74%) displ. norm : 0.5304683 α lambda -0.1392856E-02 maximum displ.: 0.3051147 α in ANC's #6, #7, #5, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -164.3078868 -0.164308E+03 0.919E-02 0.20 0.0 T 2 -164.3075417 0.345125E-03 0.136E-01 0.22 1.0 T 3 -164.3080116 -0.469965E-03 0.454E-02 0.20 1.0 T 4 -164.3079153 0.962789E-04 0.554E-02 0.21 1.0 T 5 -164.3079659 -0.505809E-04 0.339E-02 0.20 1.0 T 6 -164.3080291 -0.631959E-04 0.109E-02 0.21 1.0 T 7 -164.3080378 -0.864306E-05 0.352E-03 0.20 3.0 T 8 -164.3080378 -0.636037E-07 0.241E-03 0.20 4.4 T 9 -164.3080381 -0.247475E-06 0.117E-03 0.20 8.9 T 10 -164.3080381 -0.597684E-07 0.395E-04 0.20 26.5 T 11 -164.3080381 -0.125064E-08 0.209E-04 0.20 50.2 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.041 sec * total energy : -162.2999152 Eh change -0.7584972E-03 Eh gradient norm : 0.0162258 Eh/α predicted -0.8924036E-03 ( 17.65%) displ. norm : 0.5143117 α lambda -0.1063549E-02 maximum displ.: 0.3100005 α in ANC's #6, #7, #4, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -164.3067980 -0.164307E+03 0.840E-02 0.21 0.0 T 2 -164.3067009 0.970782E-04 0.108E-01 0.21 1.0 T 3 -164.3068612 -0.160326E-03 0.452E-02 0.21 1.0 T 4 -164.3068560 0.520590E-05 0.419E-02 0.21 1.0 T 5 -164.3068612 -0.521148E-05 0.122E-02 0.21 1.0 T 6 -164.3068631 -0.182977E-05 0.715E-03 0.21 1.5 T 7 -164.3068676 -0.456819E-05 0.250E-03 0.21 4.2 T 8 -164.3068679 -0.266741E-06 0.130E-03 0.21 8.1 T 9 -164.3068679 -0.158068E-07 0.584E-04 0.21 18.0 T 10 -164.3068679 -0.801495E-08 0.411E-04 0.21 25.5 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.041 sec * total energy : -162.3006733 Eh change -0.7581436E-03 Eh gradient norm : 0.0125581 Eh/α predicted -0.6724389E-03 ( -11.30%) displ. norm : 0.5501130 α lambda -0.9095008E-03 maximum displ.: 0.3167216 α in ANC's #6, #4, #7, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -164.3039575 -0.164304E+03 0.950E-02 0.21 0.0 T 2 -164.3035989 0.358630E-03 0.132E-01 0.23 1.0 T 3 -164.3039429 -0.344049E-03 0.589E-02 0.21 1.0 T 4 -164.3039611 -0.181489E-04 0.578E-02 0.22 1.0 T 5 -164.3040387 -0.776514E-04 0.141E-02 0.22 1.0 T 6 -164.3040425 -0.376423E-05 0.609E-03 0.22 1.7 T 7 -164.3040432 -0.677956E-06 0.205E-03 0.22 5.1 T 8 -164.3040432 -0.457531E-07 0.129E-03 0.22 8.1 T 9 -164.3040432 -0.131608E-07 0.616E-04 0.22 17.0 T 10 -164.3040432 -0.169905E-08 0.360E-04 0.22 29.1 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.041 sec * total energy : -162.3012959 Eh change -0.6226055E-03 Eh gradient norm : 0.0123827 Eh/α predicted -0.5923705E-03 ( -4.86%) displ. norm : 0.5184893 α lambda -0.8045463E-03 maximum displ.: 0.2964006 α in ANC's #6, #4, #3, ... * RMSD in coord.: 0.9859146 α energy gain -0.4700518E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.8988046120829475E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010130 0.010146 0.010329 0.010380 0.010424 0.010524 0.010832 0.010929 0.011086 0.011277 0.011355 Highest eigenvalues 2.156907 2.162912 2.168834 2.292002 2.313404 2.315289 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -164.3071441 -0.164307E+03 0.104E-01 0.22 0.0 T 2 -164.3066776 0.466589E-03 0.144E-01 0.25 1.0 T 3 -164.3071120 -0.434423E-03 0.667E-02 0.22 1.0 T 4 -164.3071848 -0.727876E-04 0.560E-02 0.23 1.0 T 5 -164.3072462 -0.614043E-04 0.149E-02 0.22 1.0 T 6 -164.3072499 -0.368598E-05 0.668E-03 0.23 1.6 T 7 -164.3072520 -0.212510E-05 0.215E-03 0.22 4.9 T 8 -164.3072522 -0.204857E-06 0.102E-03 0.22 10.3 T 9 -164.3072521 0.106045E-06 0.104E-03 0.22 10.1 T 10 -164.3072522 -0.118080E-06 0.318E-04 0.22 33.0 T 11 -164.3072522 -0.207396E-08 0.199E-04 0.22 52.6 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.041 sec * total energy : -162.3018052 Eh change -0.5093060E-03 Eh gradient norm : 0.0134910 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.1524104 α lambda -0.5115435E-03 maximum displ.: 0.0849530 α in ANC's #13, #7, #3, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -164.3088365 -0.164309E+03 0.574E-02 0.23 0.0 T 2 -164.3087588 0.776994E-04 0.899E-02 0.24 1.0 T 3 -164.3088478 -0.890272E-04 0.254E-02 0.23 1.0 T 4 -164.3088308 0.169952E-04 0.269E-02 0.24 1.0 T 5 -164.3088518 -0.209482E-04 0.180E-02 0.23 1.0 T 6 -164.3088625 -0.107631E-04 0.235E-03 0.23 4.5 T 7 -164.3088625 0.175856E-08 0.151E-03 0.23 7.0 T 8 -164.3088627 -0.132008E-06 0.800E-04 0.23 13.1 T 9 -164.3088627 -0.275336E-07 0.341E-04 0.23 30.8 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.041 sec * total energy : -162.3021821 Eh change -0.3769138E-03 Eh gradient norm : 0.0053763 Eh/α predicted -0.2617196E-03 ( -30.56%) displ. norm : 0.3373108 α lambda -0.6763379E-03 maximum displ.: 0.1817055 α in ANC's #13, #7, #3, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -164.3092576 -0.164309E+03 0.114E-01 0.24 0.0 T 2 -164.3088486 0.408943E-03 0.186E-01 0.25 1.0 T 3 -164.3092937 -0.445040E-03 0.518E-02 0.24 1.0 T 4 -164.3092847 0.900346E-05 0.477E-02 0.25 1.0 T 5 -164.3093153 -0.306519E-04 0.298E-02 0.24 1.0 T 6 -164.3093574 -0.420751E-04 0.438E-03 0.24 2.4 T 7 -164.3093574 0.321849E-07 0.328E-03 0.24 3.2 T 8 -164.3093576 -0.206560E-06 0.154E-03 0.24 6.8 T 9 -164.3093575 0.251144E-07 0.755E-04 0.24 13.9 T 10 -164.3093576 -0.831241E-08 0.570E-04 0.24 18.4 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.041 sec * total energy : -162.3025363 Eh change -0.3541280E-03 Eh gradient norm : 0.0126786 Eh/α predicted -0.3766463E-03 ( 6.36%) displ. norm : 0.2286741 α lambda -0.3904473E-03 maximum displ.: 0.0911508 α in ANC's #7, #23, #3, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -164.3090230 -0.164309E+03 0.636E-02 0.25 0.0 T 2 -164.3088147 0.208338E-03 0.990E-02 0.26 1.0 T 3 -164.3090306 -0.215953E-03 0.339E-02 0.25 1.0 T 4 -164.3090418 -0.112103E-04 0.301E-02 0.25 1.0 T 5 -164.3090571 -0.152897E-04 0.159E-02 0.25 1.0 T 6 -164.3090634 -0.624816E-05 0.243E-03 0.25 4.3 T 7 -164.3090634 0.564231E-08 0.150E-03 0.25 7.0 T 8 -164.3090634 -0.915404E-07 0.857E-04 0.25 12.2 T 9 -164.3090635 -0.178244E-07 0.367E-04 0.25 28.6 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.041 sec * total energy : -162.3028411 Eh change -0.3047886E-03 Eh gradient norm : 0.0115055 Eh/α predicted -0.2055261E-03 ( -32.57%) displ. norm : 0.4425995 α lambda -0.6882228E-03 maximum displ.: 0.1688056 α in ANC's #7, #6, #8, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -164.3090016 -0.164309E+03 0.932E-02 0.26 0.0 T 2 -164.3088109 0.190627E-03 0.127E-01 0.27 1.0 T 3 -164.3090053 -0.194337E-03 0.506E-02 0.26 1.0 T 4 -164.3089925 0.127460E-04 0.487E-02 0.27 1.0 T 5 -164.3090381 -0.455533E-04 0.211E-02 0.26 1.0 T 6 -164.3090526 -0.145649E-04 0.405E-03 0.26 2.6 T 7 -164.3090527 -0.100961E-06 0.227E-03 0.26 4.6 T 8 -164.3090528 -0.538915E-07 0.123E-03 0.26 8.6 T 9 -164.3090528 0.134476E-07 0.589E-04 0.26 17.8 T 10 -164.3090528 0.252876E-08 0.485E-04 0.26 21.6 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.041 sec * total energy : -162.3033222 Eh change -0.4811787E-03 Eh gradient norm : 0.0072943 Eh/α predicted -0.4115233E-03 ( -14.48%) displ. norm : 0.5480298 α lambda -0.5458848E-03 maximum displ.: 0.2180043 α in ANC's #7, #6, #23, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -164.3051941 -0.164305E+03 0.134E-01 0.29 0.0 T 2 -164.3050291 0.165030E-03 0.199E-01 0.29 1.0 T 3 -164.3052415 -0.212383E-03 0.538E-02 0.28 1.0 T 4 -164.3051825 0.589382E-04 0.541E-02 0.29 1.0 T 5 -164.3052408 -0.582640E-04 0.250E-02 0.28 1.0 T 6 -164.3052643 -0.234539E-04 0.528E-03 0.28 2.0 T 7 -164.3052643 -0.486411E-07 0.303E-03 0.28 3.5 T 8 -164.3052645 -0.160443E-06 0.178E-03 0.28 5.9 T 9 -164.3052644 0.347520E-07 0.783E-04 0.28 13.4 T 10 -164.3052645 -0.177137E-07 0.597E-04 0.28 17.6 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.041 sec * total energy : -162.3037110 Eh change -0.3888087E-03 Eh gradient norm : 0.0097110 Eh/α predicted -0.3549182E-03 ( -8.72%) displ. norm : 0.4428733 α lambda -0.5291514E-03 maximum displ.: 0.1929685 α in ANC's #7, #6, #2, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -164.3077368 -0.164308E+03 0.903E-02 0.29 0.0 T 2 -164.3077095 0.273456E-04 0.120E-01 0.29 1.0 T 3 -164.3077601 -0.505897E-04 0.389E-02 0.29 1.0 T 4 -164.3077533 0.680133E-05 0.411E-02 0.29 1.0 T 5 -164.3077628 -0.949847E-05 0.701E-03 0.29 1.5 T 6 -164.3077629 -0.172315E-06 0.362E-03 0.29 2.9 T 7 -164.3077635 -0.589096E-06 0.205E-03 0.29 5.1 T 8 -164.3077637 -0.121047E-06 0.111E-03 0.29 9.4 T 9 -164.3077637 -0.542914E-08 0.581E-04 0.29 18.0 T 10 -164.3077637 -0.466500E-08 0.276E-04 0.29 38.0 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.041 sec * total energy : -162.3040965 Eh change -0.3854173E-03 Eh gradient norm : 0.0090240 Eh/α predicted -0.3164697E-03 ( -17.89%) displ. norm : 0.4850624 α lambda -0.4683292E-03 maximum displ.: 0.2153762 α in ANC's #7, #6, #3, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -164.3099344 -0.164310E+03 0.104E-01 0.31 0.0 T 2 -164.3098317 0.102732E-03 0.161E-01 0.31 1.0 T 3 -164.3099808 -0.149161E-03 0.414E-02 0.30 1.0 T 4 -164.3099717 0.912583E-05 0.418E-02 0.31 1.0 T 5 -164.3099839 -0.122062E-04 0.713E-03 0.30 1.5 T 6 -164.3099837 0.191481E-06 0.623E-03 0.30 1.7 T 7 -164.3099851 -0.137149E-05 0.164E-03 0.30 6.4 T 8 -164.3099851 -0.235524E-07 0.132E-03 0.30 7.9 T 9 -164.3099851 -0.172488E-07 0.567E-04 0.30 18.5 T 10 -164.3099851 -0.659003E-08 0.227E-04 0.30 46.2 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.041 sec * total energy : -162.3044648 Eh change -0.3682933E-03 Eh gradient norm : 0.0077360 Eh/α predicted -0.2892629E-03 ( -21.46%) displ. norm : 0.4908321 α lambda -0.4990607E-03 maximum displ.: 0.2254367 α in ANC's #7, #6, #3, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -164.3150780 -0.164315E+03 0.950E-02 0.31 0.0 T 2 -164.3149281 0.149911E-03 0.140E-01 0.32 1.0 T 3 -164.3151435 -0.215420E-03 0.431E-02 0.31 1.0 T 4 -164.3151347 0.882708E-05 0.420E-02 0.31 1.0 T 5 -164.3151475 -0.128845E-04 0.106E-02 0.31 1.0 T 6 -164.3151493 -0.178264E-05 0.498E-03 0.31 2.1 T 7 -164.3151498 -0.431574E-06 0.220E-03 0.31 4.8 T 8 -164.3151498 -0.307978E-07 0.129E-03 0.31 8.1 T 9 -164.3151498 -0.568170E-08 0.762E-04 0.31 13.8 T 10 -164.3151498 -0.356140E-07 0.248E-04 0.31 42.3 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.041 sec * total energy : -162.3048239 Eh change -0.3591723E-03 Eh gradient norm : 0.0065328 Eh/α predicted -0.3096480E-03 ( -13.79%) displ. norm : 0.6514501 α lambda -0.4530604E-03 maximum displ.: 0.2985599 α in ANC's #7, #6, #3, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -164.3097367 -0.164310E+03 0.123E-01 0.33 0.0 T 2 -164.3095984 0.138277E-03 0.173E-01 0.34 1.0 T 3 -164.3097878 -0.189448E-03 0.559E-02 0.33 1.0 T 4 -164.3097816 0.625116E-05 0.366E-02 0.33 1.0 T 5 -164.3097966 -0.150173E-04 0.828E-03 0.33 1.3 T 6 -164.3097971 -0.456624E-06 0.713E-03 0.33 1.5 T 7 -164.3097976 -0.547179E-06 0.154E-03 0.33 6.8 T 8 -164.3097976 -0.237833E-08 0.121E-03 0.33 8.7 T 9 -164.3097976 0.164280E-08 0.829E-04 0.33 12.6 T 10 -164.3097977 -0.344461E-07 0.331E-04 0.33 31.7 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.041 sec * total energy : -162.3051079 Eh change -0.2839358E-03 Eh gradient norm : 0.0110986 Eh/α predicted -0.3226752E-03 ( 13.64%) displ. norm : 0.3956557 α lambda -0.4132549E-03 maximum displ.: 0.1704120 α in ANC's #7, #6, #3, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -164.3112683 -0.164311E+03 0.658E-02 0.34 0.0 T 2 -164.3112171 0.512590E-04 0.714E-02 0.34 1.0 T 3 -164.3112736 -0.565315E-04 0.356E-02 0.34 1.0 T 4 -164.3112671 0.646665E-05 0.360E-02 0.34 1.0 T 5 -164.3112897 -0.225413E-04 0.573E-03 0.34 1.8 T 6 -164.3112898 -0.150869E-06 0.229E-03 0.34 4.6 T 7 -164.3112900 -0.147597E-06 0.118E-03 0.34 8.9 T 8 -164.3112900 -0.519254E-07 0.951E-04 0.34 11.0 T 9 -164.3112900 -0.104726E-07 0.313E-04 0.34 33.5 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.041 sec * total energy : -162.3054161 Eh change -0.3081926E-03 Eh gradient norm : 0.0079567 Eh/α predicted -0.2389783E-03 ( -22.46%) displ. norm : 0.4951794 α lambda -0.4269322E-03 maximum displ.: 0.2060595 α in ANC's #7, #3, #2, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -164.3129677 -0.164313E+03 0.775E-02 0.35 0.0 T 2 -164.3129139 0.537901E-04 0.833E-02 0.35 1.0 T 3 -164.3129793 -0.654655E-04 0.475E-02 0.35 1.0 T 4 -164.3129853 -0.593260E-05 0.392E-02 0.35 1.0 T 5 -164.3129953 -0.100125E-04 0.740E-03 0.35 1.4 T 6 -164.3129960 -0.680178E-06 0.306E-03 0.35 3.4 T 7 -164.3129960 -0.331436E-07 0.133E-03 0.35 7.9 T 8 -164.3129960 -0.329500E-07 0.679E-04 0.35 15.4 T 9 -164.3129960 -0.439351E-08 0.411E-04 0.35 25.5 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.041 sec * total energy : -162.3057426 Eh change -0.3265345E-03 Eh gradient norm : 0.0084165 Eh/α predicted -0.2658115E-03 ( -18.60%) displ. norm : 0.5897411 α lambda -0.5136857E-03 maximum displ.: 0.2422912 α in ANC's #3, #7, #2, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -164.3120886 -0.164312E+03 0.892E-02 0.36 0.0 T 2 -164.3120275 0.611282E-04 0.976E-02 0.36 1.0 T 3 -164.3121184 -0.909112E-04 0.600E-02 0.36 1.0 T 4 -164.3121015 0.168967E-04 0.401E-02 0.35 1.0 T 5 -164.3121306 -0.291528E-04 0.744E-03 0.36 1.4 T 6 -164.3121313 -0.647735E-06 0.341E-03 0.36 3.1 T 7 -164.3121314 -0.146741E-06 0.199E-03 0.36 5.3 T 8 -164.3121314 -0.215823E-07 0.708E-04 0.36 14.8 T 9 -164.3121314 -0.460886E-08 0.462E-04 0.36 22.7 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.041 sec * total energy : -162.3061597 Eh change -0.4171533E-03 Eh gradient norm : 0.0098603 Eh/α predicted -0.3461766E-03 ( -17.01%) displ. norm : 0.5211760 α lambda -0.6762012E-03 maximum displ.: 0.2221139 α in ANC's #3, #2, #20, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -164.3193788 -0.164319E+03 0.948E-02 0.36 0.0 T 2 -164.3192308 0.147944E-03 0.156E-01 0.37 1.0 T 3 -164.3194593 -0.228465E-03 0.455E-02 0.36 1.0 T 4 -164.3194039 0.554065E-04 0.420E-02 0.36 1.0 T 5 -164.3194632 -0.593505E-04 0.817E-03 0.37 1.3 T 6 -164.3194644 -0.122284E-05 0.286E-03 0.36 3.7 T 7 -164.3194645 -0.871389E-07 0.265E-03 0.36 4.0 T 8 -164.3194646 -0.942323E-07 0.102E-03 0.36 10.2 T 9 -164.3194646 0.172548E-09 0.799E-04 0.36 13.1 T 10 -164.3194646 -0.133894E-07 0.306E-04 0.36 34.2 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.041 sec * total energy : -162.3066192 Eh change -0.4594194E-03 Eh gradient norm : 0.0130519 Eh/α predicted -0.4299390E-03 ( -6.42%) displ. norm : 0.6839155 α lambda -0.8039895E-03 maximum displ.: 0.2936836 α in ANC's #3, #2, #7, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -164.3101054 -0.164310E+03 0.103E-01 0.38 0.0 T 2 -164.3100950 0.104446E-04 0.865E-02 0.37 1.0 T 3 -164.3101048 -0.980421E-05 0.738E-02 0.37 1.0 T 4 -164.3101257 -0.208898E-04 0.364E-02 0.37 1.0 T 5 -164.3101323 -0.659295E-05 0.871E-03 0.37 1.2 T 6 -164.3101329 -0.604041E-06 0.350E-03 0.37 3.0 T 7 -164.3101329 -0.525141E-07 0.160E-03 0.37 6.5 T 8 -164.3101330 -0.150488E-07 0.112E-03 0.37 9.4 T 9 -164.3101330 -0.108020E-07 0.650E-04 0.37 16.1 T 10 -164.3101330 -0.422449E-08 0.218E-04 0.37 48.1 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.041 sec * total energy : -162.3070126 Eh change -0.3934566E-03 Eh gradient norm : 0.0175490 Eh/α predicted -0.5900322E-03 ( 49.96%) displ. norm : 0.2938158 α lambda -0.9630758E-03 maximum displ.: 0.1341157 α in ANC's #7, #5, #6, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -164.3173216 -0.164317E+03 0.812E-02 0.37 0.0 T 2 -164.3172073 0.114232E-03 0.109E-01 0.36 1.0 T 3 -164.3174259 -0.218536E-03 0.451E-02 0.37 1.0 T 4 -164.3174237 0.222094E-05 0.322E-02 0.37 1.0 T 5 -164.3174299 -0.620728E-05 0.790E-03 0.37 1.3 T 6 -164.3174306 -0.733813E-06 0.640E-03 0.37 1.6 T 7 -164.3174312 -0.590833E-06 0.187E-03 0.37 5.6 T 8 -164.3174313 -0.821901E-07 0.735E-04 0.37 14.3 T 9 -164.3174313 0.469771E-08 0.523E-04 0.37 20.1 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.040 sec * total energy : -162.3073745 Eh change -0.3618564E-03 Eh gradient norm : 0.0153702 Eh/α predicted -0.5231139E-03 ( 44.56%) displ. norm : 0.3954005 α lambda -0.9758914E-03 maximum displ.: 0.1562070 α in ANC's #3, #2, #20, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -164.3163939 -0.164316E+03 0.669E-02 0.37 0.0 T 2 -164.3163241 0.697480E-04 0.592E-02 0.38 1.0 T 3 -164.3163608 -0.366497E-04 0.467E-02 0.37 1.0 T 4 -164.3164220 -0.612467E-04 0.346E-02 0.38 1.0 T 5 -164.3164291 -0.704884E-05 0.721E-03 0.38 1.5 T 6 -164.3164303 -0.121028E-05 0.310E-03 0.38 3.4 T 7 -164.3164304 -0.795270E-07 0.135E-03 0.38 7.8 T 8 -164.3164304 -0.868130E-08 0.121E-03 0.38 8.7 T 9 -164.3164304 -0.493307E-08 0.344E-04 0.38 30.5 T 10 -164.3164304 -0.119471E-08 0.149E-04 0.38 70.3 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.041 sec * total energy : -162.3078447 Eh change -0.4702707E-03 Eh gradient norm : 0.0136498 Eh/α predicted -0.5642373E-03 ( 19.98%) displ. norm : 0.3629947 α lambda -0.6421756E-03 maximum displ.: 0.1532837 α in ANC's #3, #2, #20, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -164.3178893 -0.164318E+03 0.633E-02 0.38 0.0 T 2 -164.3178541 0.351585E-04 0.788E-02 0.38 1.0 T 3 -164.3179065 -0.523552E-04 0.364E-02 0.38 1.0 T 4 -164.3179020 0.444972E-05 0.262E-02 0.38 1.0 T 5 -164.3179103 -0.823738E-05 0.451E-03 0.38 2.3 T 6 -164.3179108 -0.478444E-06 0.263E-03 0.38 4.0 T 7 -164.3179108 -0.463093E-07 0.852E-04 0.38 12.3 T 8 -164.3179108 0.426482E-08 0.595E-04 0.38 17.6 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.041 sec * total energy : -162.3081927 Eh change -0.3479119E-03 Eh gradient norm : 0.0141491 Eh/α predicted -0.3633981E-03 ( 4.45%) displ. norm : 0.2238110 α lambda -0.6015536E-03 maximum displ.: 0.1308762 α in ANC's #3, #2, #23, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -164.3177365 -0.164318E+03 0.487E-02 0.38 0.0 T 2 -164.3177240 0.125431E-04 0.606E-02 0.39 1.0 T 3 -164.3177543 -0.303181E-04 0.281E-02 0.38 1.0 T 4 -164.3177508 0.345312E-05 0.201E-02 0.38 1.0 T 5 -164.3177559 -0.511710E-05 0.569E-03 0.38 1.8 T 6 -164.3177561 -0.167001E-06 0.289E-03 0.38 3.6 T 7 -164.3177563 -0.183187E-06 0.114E-03 0.38 9.2 T 8 -164.3177563 -0.144258E-07 0.511E-04 0.38 20.5 T 9 -164.3177563 0.147838E-08 0.435E-04 0.38 24.1 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.041 sec * total energy : -162.3085483 Eh change -0.3556061E-03 Eh gradient norm : 0.0096348 Eh/α predicted -0.3158443E-03 ( -11.18%) displ. norm : 0.3859863 α lambda -0.4830003E-03 maximum displ.: 0.1824444 α in ANC's #3, #23, #2, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -164.3150681 -0.164315E+03 0.630E-02 0.39 0.0 T 2 -164.3150141 0.540291E-04 0.621E-02 0.39 1.0 T 3 -164.3150737 -0.596133E-04 0.452E-02 0.39 1.0 T 4 -164.3150818 -0.810111E-05 0.244E-02 0.39 1.0 T 5 -164.3150984 -0.165851E-04 0.586E-03 0.39 1.8 T 6 -164.3150988 -0.413730E-06 0.257E-03 0.39 4.1 T 7 -164.3150988 -0.364253E-07 0.114E-03 0.39 9.2 T 8 -164.3150988 -0.289995E-07 0.485E-04 0.39 21.6 T 9 -164.3150988 -0.127520E-08 0.265E-04 0.39 39.6 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.040 sec * total energy : -162.3088968 Eh change -0.3485523E-03 Eh gradient norm : 0.0084341 Eh/α predicted -0.2774809E-03 ( -20.39%) displ. norm : 0.4094042 α lambda -0.5588614E-03 maximum displ.: 0.1532047 α in ANC's #7, #3, #5, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -164.3218984 -0.164322E+03 0.821E-02 0.39 0.0 T 2 -164.3217307 0.167739E-03 0.103E-01 0.39 1.0 T 3 -164.3219618 -0.231161E-03 0.462E-02 0.39 1.0 T 4 -164.3219455 0.163781E-04 0.367E-02 0.39 1.0 T 5 -164.3219736 -0.280878E-04 0.918E-03 0.39 1.1 T 6 -164.3219743 -0.748491E-06 0.275E-03 0.39 3.8 T 7 -164.3219743 -0.205991E-07 0.171E-03 0.39 6.1 T 8 -164.3219744 -0.673123E-07 0.630E-04 0.39 16.6 T 9 -164.3219744 -0.441062E-08 0.424E-04 0.39 24.7 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.040 sec * total energy : -162.3091563 Eh change -0.2594565E-03 Eh gradient norm : 0.0107444 Eh/α predicted -0.3262691E-03 ( 25.75%) displ. norm : 0.4872048 α lambda -0.4572359E-03 maximum displ.: 0.2405938 α in ANC's #3, #23, #2, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -164.3153464 -0.164315E+03 0.748E-02 0.38 0.0 T 2 -164.3153325 0.138765E-04 0.555E-02 0.39 1.0 T 3 -164.3153227 0.981335E-05 0.521E-02 0.38 1.0 T 4 -164.3153567 -0.340446E-04 0.358E-02 0.39 1.0 T 5 -164.3153718 -0.151152E-04 0.658E-03 0.39 1.6 T 6 -164.3153729 -0.102697E-05 0.297E-03 0.39 3.5 T 7 -164.3153729 -0.353892E-07 0.129E-03 0.39 8.1 T 8 -164.3153729 -0.123995E-07 0.746E-04 0.39 14.0 T 9 -164.3153729 -0.114230E-07 0.513E-04 0.39 20.4 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.041 sec * total energy : -162.3093156 Eh change -0.1593263E-03 Eh gradient norm : 0.0095001 Eh/α predicted -0.2828860E-03 ( 77.55%) displ. norm : 0.1708425 α lambda -0.3848119E-03 maximum displ.: 0.0803408 α in ANC's #7, #5, #36, ... * RMSD in coord.: 0.7328564 α energy gain -0.8019679E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9048194848368083E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010169 0.010199 0.010304 0.010343 0.010457 0.010562 0.010793 0.010971 0.011061 0.011085 0.011255 Highest eigenvalues 2.155151 2.171874 2.173705 2.304261 2.308694 2.330099 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -164.3191766 -0.164319E+03 0.362E-02 0.38 0.0 T 2 -164.3191842 -0.761839E-05 0.294E-02 0.38 1.0 T 3 -164.3191883 -0.408882E-05 0.244E-02 0.38 1.0 T 4 -164.3191877 0.615735E-06 0.132E-02 0.38 1.0 T 5 -164.3191900 -0.231519E-05 0.376E-03 0.38 2.8 T 6 -164.3191901 -0.967212E-07 0.253E-03 0.38 4.1 T 7 -164.3191901 -0.491484E-07 0.903E-04 0.38 11.6 T 8 -164.3191901 -0.413172E-08 0.492E-04 0.38 21.3 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.040 sec * total energy : -162.3094677 Eh change -0.1521367E-03 Eh gradient norm : 0.0081071 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0674843 α lambda -0.1785352E-03 maximum displ.: 0.0215840 α in ANC's #35, #11, #7, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -164.3196822 -0.164320E+03 0.198E-02 0.38 0.0 T 2 -164.3196801 0.214173E-05 0.228E-02 0.38 1.0 T 3 -164.3196844 -0.427432E-05 0.122E-02 0.38 1.0 T 4 -164.3196841 0.235068E-06 0.843E-03 0.38 1.2 T 5 -164.3196848 -0.660139E-06 0.198E-03 0.38 5.3 T 6 -164.3196848 -0.417735E-07 0.103E-03 0.38 10.2 T 7 -164.3196848 -0.530693E-08 0.344E-04 0.38 30.5 T 8 -164.3196848 -0.905914E-09 0.310E-04 0.38 33.8 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.040 sec * total energy : -162.3095904 Eh change -0.1226224E-03 Eh gradient norm : 0.0032832 Eh/α predicted -0.9052083E-04 ( -26.18%) displ. norm : 0.1288841 α lambda -0.1649851E-03 maximum displ.: 0.0458194 α in ANC's #7, #11, #38, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -164.3197325 -0.164320E+03 0.330E-02 0.37 0.0 T 2 -164.3197337 -0.121106E-05 0.240E-02 0.37 1.0 T 3 -164.3197349 -0.116475E-05 0.189E-02 0.37 1.0 T 4 -164.3197355 -0.680870E-06 0.937E-03 0.37 1.1 T 5 -164.3197381 -0.251366E-05 0.383E-03 0.37 2.7 T 6 -164.3197383 -0.278046E-06 0.189E-03 0.37 5.6 T 7 -164.3197384 -0.300323E-07 0.696E-04 0.37 15.1 T 8 -164.3197384 -0.596472E-08 0.407E-04 0.37 25.8 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.041 sec * total energy : -162.3096257 Eh change -0.3536485E-04 Eh gradient norm : 0.0056584 Eh/α predicted -0.8390008E-04 ( 137.24%) displ. norm : 0.0744579 α lambda -0.1250256E-03 maximum displ.: 0.0252164 α in ANC's #35, #7, #37, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -164.3196239 -0.164320E+03 0.223E-02 0.37 0.0 T 2 -164.3196211 0.278543E-05 0.232E-02 0.37 1.0 T 3 -164.3196262 -0.510080E-05 0.127E-02 0.37 1.0 T 4 -164.3196269 -0.677007E-06 0.997E-03 0.37 1.1 T 5 -164.3196273 -0.392059E-06 0.241E-03 0.37 4.3 T 6 -164.3196273 -0.393628E-07 0.919E-04 0.37 11.4 T 7 -164.3196273 -0.486608E-09 0.522E-04 0.37 20.1 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.041 sec * total energy : -162.3096968 Eh change -0.7103093E-04 Eh gradient norm : 0.0037752 Eh/α predicted -0.6289725E-04 ( -11.45%) displ. norm : 0.0658402 α lambda -0.4841120E-04 maximum displ.: 0.0271642 α in ANC's #7, #10, #12, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -164.3194270 -0.164319E+03 0.128E-02 0.37 0.0 T 2 -164.3194270 0.199537E-08 0.103E-02 0.37 1.0 T 3 -164.3194272 -0.226247E-06 0.979E-03 0.37 1.1 T 4 -164.3194278 -0.555134E-06 0.547E-03 0.37 1.9 T 5 -164.3194279 -0.131417E-06 0.954E-04 0.37 11.0 T 6 -164.3194279 -0.211475E-07 0.541E-04 0.37 19.4 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.041 sec * total energy : -162.3097356 Eh change -0.3883347E-04 Eh gradient norm : 0.0019268 Eh/α predicted -0.2431739E-04 ( -37.38%) displ. norm : 0.2970525 α lambda -0.8682963E-04 maximum displ.: 0.1242999 α in ANC's #7, #10, #2, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -164.3184233 -0.164318E+03 0.531E-02 0.36 0.0 T 2 -164.3184247 -0.143269E-05 0.421E-02 0.36 1.0 T 3 -164.3184271 -0.237952E-05 0.435E-02 0.36 1.0 T 4 -164.3184320 -0.487574E-05 0.179E-02 0.36 1.0 T 5 -164.3184357 -0.373130E-05 0.374E-03 0.36 2.8 T 6 -164.3184359 -0.236502E-06 0.174E-03 0.36 6.0 T 7 -164.3184360 -0.282613E-07 0.990E-04 0.36 10.6 T 8 -164.3184360 -0.556230E-08 0.482E-04 0.36 21.8 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.040 sec * total energy : -162.3097991 Eh change -0.6354162E-04 Eh gradient norm : 0.0034728 Eh/α predicted -0.4511816E-04 ( -28.99%) displ. norm : 0.0526164 α lambda -0.2522306E-04 maximum displ.: 0.0226761 α in ANC's #7, #10, #3, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -164.3188591 -0.164319E+03 0.978E-03 0.36 0.0 T 2 -164.3188574 0.169452E-05 0.112E-02 0.36 1.0 T 3 -164.3188596 -0.211744E-05 0.622E-03 0.36 1.7 T 4 -164.3188594 0.179785E-06 0.432E-03 0.36 2.4 T 5 -164.3188598 -0.456761E-06 0.842E-04 0.36 12.4 T 6 -164.3188599 -0.114678E-07 0.318E-04 0.36 33.0 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.040 sec * total energy : -162.3098209 Eh change -0.2172594E-04 Eh gradient norm : 0.0023015 Eh/α predicted -0.1264690E-04 ( -41.79%) displ. norm : 0.1784423 α lambda -0.6566925E-04 maximum displ.: 0.0735489 α in ANC's #7, #10, #3, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -164.3197389 -0.164320E+03 0.326E-02 0.36 0.0 T 2 -164.3197175 0.213499E-04 0.368E-02 0.37 1.0 T 3 -164.3197432 -0.256292E-04 0.215E-02 0.36 1.0 T 4 -164.3197390 0.417565E-05 0.138E-02 0.36 1.0 T 5 -164.3197469 -0.791245E-05 0.252E-03 0.36 4.2 T 6 -164.3197470 -0.101249E-06 0.115E-03 0.36 9.1 T 7 -164.3197470 -0.164783E-07 0.472E-04 0.36 22.2 T 8 -164.3197470 -0.252695E-08 0.242E-04 0.36 43.3 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.040 sec * total energy : -162.3098631 Eh change -0.4224168E-04 Eh gradient norm : 0.0013946 Eh/α predicted -0.3388246E-04 ( -19.79%) displ. norm : 0.1993235 α lambda -0.2315131E-04 maximum displ.: 0.0829113 α in ANC's #7, #10, #3, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -164.3195558 -0.164320E+03 0.350E-02 0.37 0.0 T 2 -164.3195395 0.163016E-04 0.353E-02 0.37 1.0 T 3 -164.3195561 -0.165867E-04 0.256E-02 0.37 1.0 T 4 -164.3195549 0.119579E-05 0.125E-02 0.37 1.0 T 5 -164.3195625 -0.766289E-05 0.243E-03 0.37 4.3 T 6 -164.3195626 -0.420240E-07 0.114E-03 0.37 9.2 T 7 -164.3195626 -0.132676E-07 0.557E-04 0.37 18.8 T 8 -164.3195626 -0.526504E-08 0.226E-04 0.37 46.5 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.040 sec * total energy : -162.3098858 Eh change -0.2267744E-04 Eh gradient norm : 0.0021144 Eh/α predicted -0.1178056E-04 ( -48.05%) displ. norm : 0.0951811 α lambda -0.1823653E-04 maximum displ.: 0.0383367 α in ANC's #7, #3, #10, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -164.3195164 -0.164320E+03 0.160E-02 0.37 0.0 T 2 -164.3195155 0.952801E-06 0.130E-02 0.37 1.0 T 3 -164.3195152 0.245729E-06 0.129E-02 0.37 1.0 T 4 -164.3195167 -0.151557E-05 0.442E-03 0.37 2.4 T 5 -164.3195170 -0.264407E-06 0.918E-04 0.37 11.4 T 6 -164.3195170 -0.840802E-08 0.480E-04 0.37 21.8 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.041 sec * total energy : -162.3099008 Eh change -0.1499900E-04 Eh gradient norm : 0.0014845 Eh/α predicted -0.9201737E-05 ( -38.65%) displ. norm : 0.2320602 α lambda -0.2640739E-04 maximum displ.: 0.0930705 α in ANC's #3, #7, #2, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -164.3191836 -0.164319E+03 0.379E-02 0.37 0.0 T 2 -164.3191816 0.193259E-05 0.306E-02 0.37 1.0 T 3 -164.3191811 0.585650E-06 0.282E-02 0.37 1.0 T 4 -164.3191848 -0.374707E-05 0.940E-03 0.37 1.1 T 5 -164.3191857 -0.916225E-06 0.253E-03 0.37 4.1 T 6 -164.3191858 -0.790096E-07 0.927E-04 0.37 11.3 T 7 -164.3191858 -0.664232E-08 0.550E-04 0.37 19.1 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.041 sec * total energy : -162.3099210 Eh change -0.2025278E-04 Eh gradient norm : 0.0013298 Eh/α predicted -0.1352103E-04 ( -33.24%) displ. norm : 0.0513327 α lambda -0.7229799E-05 maximum displ.: 0.0217291 α in ANC's #3, #2, #5, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -164.3195016 -0.164320E+03 0.854E-03 0.37 0.0 T 2 -164.3195008 0.762598E-06 0.966E-03 0.37 1.1 T 3 -164.3195021 -0.130746E-05 0.593E-03 0.37 1.8 T 4 -164.3195016 0.494189E-06 0.368E-03 0.37 2.9 T 5 -164.3195022 -0.604377E-06 0.977E-04 0.37 10.7 T 6 -164.3195022 -0.181220E-07 0.305E-04 0.37 34.4 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.041 sec * total energy : -162.3099301 Eh change -0.9092779E-05 Eh gradient norm : 0.0009703 Eh/α predicted -0.3619973E-05 ( -60.19%) displ. norm : 0.1469862 α lambda -0.1989747E-04 maximum displ.: 0.0611874 α in ANC's #2, #3, #5, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -164.3199137 -0.164320E+03 0.264E-02 0.38 0.0 T 2 -164.3199028 0.108164E-04 0.332E-02 0.38 1.0 T 3 -164.3199209 -0.180853E-04 0.169E-02 0.38 1.0 T 4 -164.3199136 0.727976E-05 0.120E-02 0.38 1.0 T 5 -164.3199214 -0.773414E-05 0.297E-03 0.38 3.5 T 6 -164.3199216 -0.263626E-06 0.989E-04 0.38 10.6 T 7 -164.3199216 -0.159642E-08 0.789E-04 0.38 13.3 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.041 sec * total energy : -162.3099472 Eh change -0.1705540E-04 Eh gradient norm : 0.0010338 Eh/α predicted -0.1004827E-04 ( -41.08%) displ. norm : 0.0946669 α lambda -0.6831659E-05 maximum displ.: 0.0456044 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -164.3195017 -0.164320E+03 0.142E-02 0.38 0.0 T 2 -164.3195015 0.167992E-06 0.901E-03 0.38 1.2 T 3 -164.3194973 0.417698E-05 0.168E-02 0.38 1.0 T 4 -164.3195011 -0.382871E-05 0.396E-03 0.38 2.6 T 5 -164.3195021 -0.927089E-06 0.702E-04 0.38 14.9 T 6 -164.3195021 -0.119972E-07 0.276E-04 0.38 38.0 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.041 sec * total energy : -162.3099537 Eh change -0.6517127E-05 Eh gradient norm : 0.0009247 Eh/α predicted -0.3433393E-05 ( -47.32%) displ. norm : 0.0765555 α lambda -0.5374201E-05 maximum displ.: 0.0398656 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -164.3194592 -0.164319E+03 0.123E-02 0.38 0.0 T 2 -164.3194574 0.176138E-05 0.138E-02 0.38 1.0 T 3 -164.3194597 -0.222817E-05 0.746E-03 0.38 1.4 T 4 -164.3194597 -0.281679E-07 0.510E-03 0.38 2.1 T 5 -164.3194600 -0.305821E-06 0.109E-03 0.38 9.6 T 6 -164.3194600 -0.124219E-07 0.373E-04 0.38 28.1 T 7 -164.3194600 -0.275946E-09 0.202E-04 0.38 52.0 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.040 sec * total energy : -162.3099597 Eh change -0.5990215E-05 Eh gradient norm : 0.0006369 Eh/α predicted -0.2696956E-05 ( -54.98%) displ. norm : 0.0780176 α lambda -0.5478686E-05 maximum displ.: 0.0438204 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -164.3196141 -0.164320E+03 0.139E-02 0.38 0.0 T 2 -164.3196090 0.510346E-05 0.197E-02 0.38 1.0 T 3 -164.3196162 -0.715704E-05 0.717E-03 0.38 1.5 T 4 -164.3196157 0.468356E-06 0.625E-03 0.38 1.7 T 5 -164.3196163 -0.623839E-06 0.175E-03 0.38 6.0 T 6 -164.3196164 -0.305865E-07 0.528E-04 0.38 19.9 T 7 -164.3196164 -0.670553E-09 0.281E-04 0.38 37.3 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.041 sec * total energy : -162.3099652 Eh change -0.5525118E-05 Eh gradient norm : 0.0004817 Eh/α predicted -0.2747272E-05 ( -50.28%) displ. norm : 0.0541836 α lambda -0.2658381E-05 maximum displ.: 0.0323400 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -164.3195339 -0.164320E+03 0.931E-03 0.38 0.0 T 2 -164.3195318 0.214621E-05 0.129E-02 0.38 1.0 T 3 -164.3195349 -0.306553E-05 0.496E-03 0.38 2.1 T 4 -164.3195346 0.287022E-06 0.445E-03 0.38 2.4 T 5 -164.3195349 -0.337284E-06 0.122E-03 0.38 8.6 T 6 -164.3195349 -0.221989E-07 0.271E-04 0.38 38.7 T 7 -164.3195349 -0.792113E-10 0.180E-04 0.38 58.2 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.040 sec * total energy : -162.3099683 Eh change -0.3046008E-05 Eh gradient norm : 0.0004756 Eh/α predicted -0.1335400E-05 ( -56.16%) displ. norm : 0.0503975 α lambda -0.2507343E-05 maximum displ.: 0.0303351 α in ANC's #2, #3, #1, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 59 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0556775 Eh -34.9382 kcal/mol total RMSD : 1.4532853 a0 0.7690 Å total power (kW/mol): -2.4776491 (step) -14.1246 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 10.349 sec optimizer setup ... 0 min, 0.001 sec ( 0.014%) model hessian ... 0 min, 0.397 sec ( 3.833%) ANC generation ... 0 min, 0.024 sec ( 0.237%) coordinate transformation ... 0 min, 0.004 sec ( 0.037%) single point calculation ... 0 min, 9.776 sec ( 94.459%) optimization log ... 0 min, 0.029 sec ( 0.281%) hessian update ... 0 min, 0.005 sec ( 0.049%) rational function ... 0 min, 0.027 sec ( 0.258%) ================ final structure: ================ 91 xtb: 6.5.1 (b24c23e) N -2.28630683783732 0.13762405202645 5.83326518168735 Mo -3.52668482581124 1.42599968504888 4.88528463079044 N -4.49133198633853 1.37360738280456 6.59886250947670 C -3.92414796801261 1.53688561154273 7.90554130788413 C -2.81510717132737 2.59215622524029 7.72572788910850 N -2.19116453739895 2.55841759979917 6.36703174079572 C -0.87694235114151 1.88563858172972 6.43062438381068 C -1.11573077137429 0.38519920848698 6.62724435946755 C -2.03807214644343 3.94126237920516 5.87285131937087 C -3.39898940662492 4.40846068820370 5.37419790889452 N -3.88478226104700 3.33056263807725 4.52436678467049 H -0.25881629477222 -0.19598357579653 6.26778791486489 H -1.28980944242020 0.12657621928861 7.67923019342698 H -0.36735330985491 2.04262311228538 5.47449811948414 H -0.26219700575194 2.30409704478293 7.23405469787663 H -4.11794405670526 4.56981889566663 6.18708585893482 H -3.32581841181409 5.33790832258845 4.79983890345840 H -1.64221204841846 4.59950845975375 6.65275062528358 H -1.34557557698893 3.93293299870814 5.02478390148581 H -3.52419381326967 0.57647789287823 8.25938089987424 H -4.66579143813174 1.88257849857337 8.63470692191808 H -2.04351379962982 2.46368054210018 8.48862025757078 H -3.26995512438015 3.57388920990593 7.86678674559054 C -6.85705515614151 1.03190766438431 -0.77390683421155 C -6.17004231002632 0.98184466834377 0.54212673856103 O -5.38349197309141 1.84911643689429 0.90709077003913 C -6.46983539051661 -0.15242586516889 1.44907096300275 C -7.64696477880229 -0.90002604284635 1.36075452950347 C -7.90604482356174 -1.88825707365302 2.28915752165632 C -6.98281125405814 -2.14958919541142 3.28920398377524 F -7.27281325339028 -3.10223325331416 4.18643123650467 C -5.78639547463473 -1.43739897010048 3.39274469503210 C -4.76337273146800 -1.78227169117347 4.41829290977049 O -4.61899828114228 -2.90948620386434 4.85766710266073 N -3.94970290095788 -0.73468741315370 4.79161654343622 C -2.89882673815880 -0.97454530139909 5.58109775558101 C -5.55867252452540 -0.43127590918709 2.46412891305159 C -8.59584283539863 10.01695402911648 -0.53955287633600 C -8.37057685103276 8.60708616981386 -0.08307298499073 O -9.06088039153381 7.67861247225618 -0.45928424897854 C -7.25770272968274 8.37105613760849 0.87809107340950 C -6.72088770613218 9.36693421585228 1.69774038944288 C -5.73326802330079 9.04366072020443 2.61361245041430 C -5.28482606053253 7.74168706414749 2.72065687854301 F -4.32487437591828 7.47604788035039 3.62570677751852 C -5.79090135092912 6.71569928278390 1.90720669958764 C -5.39827047366903 5.32675109562286 2.01761217330445 O -5.77818537803190 4.56175559449091 0.98030589784498 N -4.77567351054094 4.93456159908955 3.09867764466914 C -4.50375762185654 3.67928859018575 3.40369753532976 C -6.77554573931766 7.07448234561432 0.98090825508328 C -10.59790479901559 4.54486944871058 0.20434128150662 C -9.72008382325545 3.42246247688197 0.65283262388623 O -9.61902184749179 2.37909099642851 0.03436272027880 C -8.94892152412088 3.61681571853760 1.91518399702010 C -8.73051056085571 4.87254609135802 2.47969382066233 C -7.97896089657099 4.99324813641612 3.63440159005739 C -7.44329323013107 3.85964819617346 4.21879300034288 F -6.73185492789389 4.00488642815490 5.35584835618280 C -7.65421692115937 2.58566376107373 3.69103910448239 C -7.20669282024984 1.36994529015523 4.43597703166072 O -7.92978977591239 0.40018502250051 4.57174191733521 N -5.95194096562272 1.47555434010591 4.99556956318299 C -5.75231056257278 1.31376974573081 6.28571822865652 C -8.42680682179655 2.48701970619455 2.54190453300111 H -7.88647401960719 1.36447069176290 -0.61517777107560 H -6.36808753180643 1.75178868352021 -1.42572652659566 H -6.88901136514004 0.05216111911557 -1.24122868414400 H -8.37433192876578 -0.68903709074658 0.59294281904062 H -8.82064477882287 -2.45916292312222 2.26015798231687 H -2.62759943689516 -1.97239499874425 5.93529753913966 H -4.64201841437027 0.14529084506466 2.51574286512076 H -9.00939949009059 10.59942220879909 0.28202659008301 H -7.65865146029035 10.47330433580716 -0.84731131298269 H -9.30517123282434 10.02665873999281 -1.36341940464019 H -7.07641380420304 10.38202855610904 1.64135115702694 H -5.30591024337026 9.79737976172948 3.25643198981117 H -4.80647132728008 2.82641358348163 2.77957264336802 H -7.18297864347191 6.31146880341036 0.33652828528932 H -11.19805890137400 4.22265923779118 -0.64293138514642 H -9.99147176544827 5.39761868296652 -0.10182862449352 H -11.24558290135039 4.86769030757998 1.01575469050147 H -9.13320621729497 5.75844001470989 2.01780734611427 H -7.80570345350979 5.95344314768327 4.09316060447958 H -6.57167557294999 1.22564811991945 7.00428811969926 H -8.63464060587832 1.50973664980964 2.13311506492636 N -2.56960376414122 1.29419916567357 3.39959695365855 N -1.75714265980174 1.09364211067292 2.41438459048569 H -1.84685215605264 1.68033867132415 1.58475918243410 H -1.40041884940806 0.15009578011123 2.25027296218458 H -5.50710577537422 3.62422371681711 1.04182200621900 Bond Distances (Angstroems) --------------------------- N1-Mo2=2.0241 N1-C8=1.4359 N1-C36=1.2945 Mo2-N1=2.0241 Mo2-N3=1.9671 Mo2-N6=2.2938 Mo2-N11=1.9713 Mo2-N35=2.2037 Mo2-C36=2.5770 Mo2-C50=2.8683 Mo2-N63=2.4283 Mo2-C64=2.6320 Mo2-N87=1.7722 N3-Mo2=1.9671 N3-C4=1.4338 N3-C64=1.3007 C4-N3=1.4338 C4-C5=1.5414 C4-H20=1.0989 C4-H21=1.0960 C5-C4=1.5414 C5-N6=1.4955 C5-H22=1.0926 C5-H23=1.0911 N6-Mo2=2.2938 N6-C5=1.4955 N6-C7=1.4778 N6-C9=1.4765 C7-N6=1.4778 C7-C8=1.5320 C7-H14=1.0948 C7-H15=1.0948 C8-N1=1.4359 C8-C7=1.5320 C8-H12=1.0960 C8-H13=1.0972 C9-N6=1.4765 C9-C10=1.5228 C9-H18=1.0946 C9-H19=1.0949 C10-C9=1.5228 C10-N11=1.4560 C10-H16=1.0971 C10-H17=1.0950 N11-Mo2=1.9713 N11-C10=1.4560 N11-C50=1.3269 H12-C8=1.0960 H13-C8=1.0972 H14-C7=1.0948 H15-C7=1.0948 H16-C10=1.0971 H17-C10=1.0950 H18-C9=1.0946 H19-C9=1.0949 H20-C4=1.0989 H21-C4=1.0960 H22-C5=1.0926 H23-C5=1.0911 C24-C25=1.4854 C24-H66=1.0934 C24-H67=1.0873 C24-H68=1.0860 C25-C24=1.4854 C25-O26=1.2264 C25-C27=1.4829 O26-C25=1.2264 C27-C25=1.4829 C27-C28=1.3973 C27-C37=1.3922 C28-C27=1.3973 C28-C29=1.3805 C28-H69=1.0785 C29-C28=1.3805 C29-C30=1.3859 C29-H70=1.0785 C30-C29=1.3859 C30-F31=1.3404 C30-C32=1.3962 F31-C30=1.3404 C32-C30=1.3962 C32-C33=1.4890 C32-C37=1.3880 C33-C32=1.4890 C33-O34=1.2184 C33-N35=1.3780 O34-C33=1.2184 N35-Mo2=2.2037 N35-C33=1.3780 N35-C36=1.3361 C36-N1=1.2945 C36-Mo2=2.5770 C36-N35=1.3361 C36-H71=1.0930 C37-C27=1.3922 C37-C32=1.3880 C37-H72=1.0841 C38-C39=1.4989 C38-H73=1.0887 C38-H74=1.0869 C38-H75=1.0872 C39-C38=1.4989 C39-O40=1.2166 C39-C41=1.4893 O40-C39=1.2166 C41-C39=1.4893 C41-C42=1.3971 C41-C51=1.3871 C42-C41=1.3971 C42-C43=1.3852 C42-H76=1.0770 C43-C42=1.3852 C43-C44=1.3812 C43-H77=1.0789 C44-C43=1.3812 C44-F45=1.3458 C44-C46=1.4037 F45-C44=1.3458 C46-C44=1.4037 C46-C47=1.4476 C46-C51=1.3987 C47-C46=1.4476 C47-O48=1.3437 C47-N49=1.3077 O48-C47=1.3437 O48-H91=0.9779 N49-C47=1.3077 N49-C50=1.3201 C50-Mo2=2.8683 C50-N11=1.3269 C50-N49=1.3201 C50-H78=1.0993 C51-C41=1.3871 C51-C46=1.3987 C51-H79=1.0786 C52-C53=1.4938 C52-H80=1.0871 C52-H81=1.0903 C52-H82=1.0872 C53-C52=1.4938 C53-O54=1.2171 C53-C55=1.4920 O54-C53=1.2171 C55-C53=1.4920 C55-C56=1.3940 C55-C65=1.3935 C56-C55=1.3940 C56-C57=1.3830 C56-H83=1.0772 C57-C56=1.3830 C57-C58=1.3833 C57-H84=1.0782 C58-C57=1.3833 C58-F59=1.3491 C58-C60=1.3950 F59-C58=1.3491 C60-C58=1.3950 C60-C61=1.4944 C60-C65=1.3882 C61-C60=1.4944 C61-O62=1.2173 C61-N63=1.3779 O62-C61=1.2173 N63-Mo2=2.4283 N63-C61=1.3779 N63-C64=1.3155 C64-Mo2=2.6320 C64-N3=1.3007 C64-N63=1.3155 C64-H85=1.0934 C65-C55=1.3935 C65-C60=1.3882 C65-H86=1.0795 H66-C24=1.0934 H67-C24=1.0873 H68-C24=1.0860 H69-C28=1.0785 H70-C29=1.0785 H71-C36=1.0930 H72-C37=1.0841 H73-C38=1.0887 H74-C38=1.0869 H75-C38=1.0872 H76-C42=1.0770 H77-C43=1.0789 H78-C50=1.0993 H79-C51=1.0786 H80-C52=1.0871 H81-C52=1.0903 H82-C52=1.0872 H83-C56=1.0772 H84-C57=1.0782 H85-C64=1.0934 H86-C65=1.0795 N87-Mo2=1.7722 N87-N88=1.2927 N88-N87=1.2927 N88-H89=1.0201 N88-H90=1.0220 H89-N88=1.0201 H90-N88=1.0220 H91-O48=0.9779 C H Rav=1.0889 sigma=0.0071 Rmin=1.0770 Rmax=1.0993 33 C C Rav=1.4333 sigma=0.0547 Rmin=1.3805 Rmax=1.5414 30 N H Rav=1.0210 sigma=0.0010 Rmin=1.0201 Rmax=1.0220 2 N C Rav=1.3822 sigma=0.0708 Rmin=1.2945 Rmax=1.4955 15 N N Rav=1.2927 sigma=0.0000 Rmin=1.2927 Rmax=1.2927 1 O H Rav=0.9779 sigma=0.0000 Rmin=0.9779 Rmax=0.9779 1 O C Rav=1.2399 sigma=0.0465 Rmin=1.2166 Rmax=1.3437 6 F C Rav=1.3451 sigma=0.0036 Rmin=1.3404 Rmax=1.3491 3 Mo C Rav=2.6924 sigma=0.1264 Rmin=2.5770 Rmax=2.8683 3 Mo N Rav=2.0944 sigma=0.2082 Rmin=1.7722 Rmax=2.4283 7 selected bond angles (degree) -------------------- C8-N1-Mo2=130.45 C36-N1-Mo2= 99.54 C36-N1-C8=129.91 N3-Mo2-N1= 82.85 N6-Mo2-N1= 69.81 N6-Mo2-N3= 74.69 N11-Mo2-N1=144.30 N11-Mo2-N3= 95.52 N11-Mo2-N6= 75.35 N35-Mo2-N1= 60.89 N35-Mo2-N3= 85.23 N35-Mo2-N6=128.56 N35-Mo2-N11=154.78 C36-Mo2-N1= 29.69 C36-Mo2-N3= 81.92 C36-Mo2-N6= 98.26 C36-Mo2-N11=173.57 C36-Mo2-N35= 31.23 C50-Mo2-N1=161.93 C50-Mo2-N3=107.69 C50-Mo2-N6= 98.29 C50-Mo2-N11= 23.73 C50-Mo2-N35=133.07 C50-Mo2-C36=162.60 N63-Mo2-N1=127.14 N63-Mo2-N3= 58.08 N63-Mo2-N6=122.83 N63-Mo2-N11= 78.88 N63-Mo2-N35= 80.22 N63-Mo2-C36=104.48 N63-Mo2-C50= 70.56 C64-Mo2-N1=104.00 C64-Mo2-N3= 28.44 C64-Mo2-N6= 99.77 C64-Mo2-N11= 89.14 C64-Mo2-N35= 79.54 C64-Mo2-C36= 91.30 C64-Mo2-C50= 91.16 C64-Mo2-N63= 29.79 N87-Mo2-N1= 90.82 N87-Mo2-N3=173.28 N87-Mo2-N6=105.30 N87-Mo2-N11= 90.94 N87-Mo2-N35= 89.72 N87-Mo2-C36= 91.46 N87-Mo2-C50= 79.01 N87-Mo2-N63=125.38 N87-Mo2-C64=154.10 C4-N3-Mo2=126.64 C64-N3-Mo2=105.48 C64-N3-C4=127.46 C5-C4-N3=104.85 H20-C4-N3=109.75 H20-C4-C5=111.96 H21-C4-N3=112.00 H21-C4-C5=110.40 H21-C4-H20=107.92 N6-C5-C4=113.00 H22-C5-C4=110.25 H22-C5-N6=109.70 H23-C5-C4=107.52 H23-C5-N6=108.16 H23-C5-H22=108.05 C5-N6-Mo2=110.80 C7-N6-Mo2=108.71 C7-N6-C5=110.01 C9-N6-Mo2=107.85 C9-N6-C5=109.04 C9-N6-C7=110.40 C8-C7-N6=108.23 H14-C7-N6=108.13 H14-C7-C8=108.97 H15-C7-N6=110.91 H15-C7-C8=111.57 H15-C7-H14=108.95 C7-C8-N1=103.00 H12-C8-N1=111.38 H12-C8-C7=110.82 H13-C8-N1=111.11 H13-C8-C7=112.25 H13-C8-H12=108.27 C10-C9-N6=107.71 H18-C9-N6=111.24 H18-C9-C10=111.84 H19-C9-N6=108.52 H19-C9-C10=108.30 H19-C9-H18=109.13 N11-C10-C9=105.20 H16-C10-C9=112.84 H16-C10-N11=108.83 H17-C10-C9=111.87 H17-C10-N11=110.15 H17-C10-H16=107.91 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=269.74 N3-Mo2-N1-C36= 86.21 N6-Mo2-N1-C8=346.01 N6-Mo2-N1-C36=162.48 N11-Mo2-N1-C8=359.26 N11-Mo2-N1-C36=175.73 N35-Mo2-N1-C8=181.24 N35-Mo2-N1-C36=357.71 C36-Mo2-N1-C8=183.53 C50-Mo2-N1-C8= 36.82 C50-Mo2-N1-C36=213.30 N63-Mo2-N1-C8=229.52 N63-Mo2-N1-C36= 45.99 C64-Mo2-N1-C8=250.57 C64-Mo2-N1-C36= 67.05 N87-Mo2-N1-C8= 92.02 N87-Mo2-N1-C36=268.49 C4-N3-Mo2-N1= 48.98 C4-N3-Mo2-N6=338.02 C4-N3-Mo2-N11=264.88 C4-N3-Mo2-N35=110.19 C4-N3-Mo2-C36= 78.93 C4-N3-Mo2-C50=244.03 C4-N3-Mo2-N63=191.64 C4-N3-Mo2-C64=187.00 C4-N3-Mo2-N87= 68.83 C64-N3-Mo2-N1=221.98 C64-N3-Mo2-N6=151.03 C64-N3-Mo2-N11= 77.88 C64-N3-Mo2-N35=283.20 C64-N3-Mo2-C36=251.94 C64-N3-Mo2-C50= 57.04 C64-N3-Mo2-N63= 4.64 C64-N3-Mo2-N87=241.83 C5-C4-N3-Mo2= 36.23 C5-C4-N3-C64=224.73 H20-C4-N3-Mo2=275.81 H20-C4-N3-C64=104.31 H21-C4-N3-Mo2=155.96 H21-C4-N3-C64=344.47 N6-C5-C4-N3=329.37 N6-C5-C4-H20= 88.31 N6-C5-C4-H21=208.57 H22-C5-C4-N3=206.22 H22-C5-C4-H20=325.16 H22-C5-C4-H21= 85.42 H23-C5-C4-N3= 88.65 H23-C5-C4-H20=207.59 H23-C5-C4-H21=327.85 C5-N6-Mo2-N1=272.15 C5-N6-Mo2-N3= 0.04 C5-N6-Mo2-N11=100.10 C5-N6-Mo2-N35=289.22 C5-N6-Mo2-C36=280.82 C5-N6-Mo2-C50=106.21 C5-N6-Mo2-N63= 34.04 C5-N6-Mo2-C64= 13.58 C5-N6-Mo2-N87=187.01 C7-N6-Mo2-N1= 33.16 C7-N6-Mo2-N3=121.05 C7-N6-Mo2-N11=221.11 C7-N6-Mo2-N35= 50.23 C7-N6-Mo2-C36= 41.83 C7-N6-Mo2-C50=227.22 C7-N6-Mo2-N63=155.05 C7-N6-Mo2-C64=134.59 C7-N6-Mo2-N87=308.02 C9-N6-Mo2-N1=152.88 C9-N6-Mo2-N3=240.77 C9-N6-Mo2-N11=340.83 C9-N6-Mo2-N35=169.95 C9-N6-Mo2-C36=161.55 C9-N6-Mo2-C50=346.94 C9-N6-Mo2-N63=274.77 C9-N6-Mo2-C64=254.31 C9-N6-Mo2-N87= 67.74 Mo2-N6-C5-C4= 17.59 Mo2-N6-C5-H22=141.05 Mo2-N6-C5-H23=258.68 C7-N6-C5-C4=257.35 C7-N6-C5-H22= 20.81 C7-N6-C5-H23=138.44 C9-N6-C5-C4=136.14 C9-N6-C5-H22=259.60 C9-N6-C5-H23= 17.24 C8-C7-N6-Mo2=311.13 C8-C7-N6-C5= 72.62 C8-C7-N6-C9=193.01 H14-C7-N6-Mo2= 69.03 H14-C7-N6-C5=190.52 H14-C7-N6-C9=310.91 H15-C7-N6-Mo2=188.43 H15-C7-N6-C5=309.92 H15-C7-N6-C9= 70.31 C7-C8-N1-Mo2=351.82 C7-C8-N1-C36=176.36 H12-C8-N1-Mo2=233.00 H12-C8-N1-C36= 57.53 H13-C8-N1-Mo2=112.20 H13-C8-N1-C36=296.73 N1-C8-C7-N6= 36.84 N1-C8-C7-H14=279.49 N1-C8-C7-H15=159.14 H12-C8-C7-N6=156.06 H12-C8-C7-H14= 38.70 H12-C8-C7-H15=278.36 H13-C8-C7-N6=277.25 H13-C8-C7-H14=159.89 H13-C8-C7-H15= 39.55 C10-C9-N6-Mo2= 42.02 C10-C9-N6-C5=281.63 C10-C9-N6-C7=160.66 H18-C9-N6-Mo2=164.91 H18-C9-N6-C5= 44.53 H18-C9-N6-C7=283.56 H19-C9-N6-Mo2=284.98 H19-C9-N6-C5=164.59 H19-C9-N6-C7= 43.62 N11-C10-C9-N6=311.77 N11-C10-C9-H18=189.24 N11-C10-C9-H19= 68.96 H16-C10-C9-N6= 70.28 H16-C10-C9-H18=307.75 H16-C10-C9-H19=187.46 H17-C10-C9-N6=192.19 H17-C10-C9-H18= 69.66 H17-C10-C9-H19=309.37 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 262 : : # atomic orbitals 261 : : # shells 147 : : # electrons 287 : : 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 -164.3195349 -0.164320E+03 0.941E-05 0.38 0.0 T 2 -164.3195349 0.125198E-09 0.179E-04 0.38 58.5 T 3 -164.3195349 -0.276003E-09 0.319E-05 0.38 328.7 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8625662 -23.4716 ... ... ... ... 138 2.0000 -0.4339519 -11.8084 139 2.0000 -0.4252685 -11.5721 140 2.0000 -0.4235192 -11.5245 141 2.0000 -0.4190016 -11.4016 142 2.0000 -0.4165358 -11.3345 143 2.0000 -0.3988868 -10.8543 144 0.9994 -0.3425719 -9.3219 (HOMO) 145 0.0006 -0.3286075 -8.9419 (LUMO) 146 0.0000 -0.3226913 -8.7809 147 -0.3201465 -8.7116 148 -0.3126263 -8.5070 149 -0.3105385 -8.4502 ... ... ... 261 1.5786490 42.9572 ------------------------------------------------------------- HL-Gap 0.0139644 Eh 0.3800 eV Fermi-level -0.3531600 Eh -9.6100 eV SCC (total) 0 d, 0 h, 0 min, 0.095 sec SCC setup ... 0 min, 0.002 sec ( 2.366%) Dispersion ... 0 min, 0.002 sec ( 2.209%) classical contributions ... 0 min, 0.000 sec ( 0.196%) integral evaluation ... 0 min, 0.011 sec ( 11.125%) iterations ... 0 min, 0.038 sec ( 39.844%) molecular gradient ... 0 min, 0.040 sec ( 42.745%) printout ... 0 min, 0.001 sec ( 1.463%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -162.309968251157 Eh :: :: total w/o Gsasa/hb -162.272592539802 Eh :: :: gradient norm 0.000475595776 Eh/a0 :: :: HOMO-LUMO gap 0.379991764941 eV :: ::.................................................:: :: SCC energy -164.319534927039 Eh :: :: -> isotropic ES 0.355268403376 Eh :: :: -> anisotropic ES -0.029053781346 Eh :: :: -> anisotropic XC 0.055723341369 Eh :: :: -> dispersion -0.146910132303 Eh :: :: -> Gsolv -0.108608705934 Eh :: :: -> Gelec -0.071232994578 Eh :: :: -> Gsasa -0.041899591228 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.002385915167 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.999999999999 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00048 estimated CPU time 51.50 min estimated wall time 4.30 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 18.37 20.18 24.92 29.39 33.69 38.11 eigval : 39.17 43.95 50.45 52.33 59.03 63.74 eigval : 68.82 69.81 74.58 81.08 86.56 93.36 eigval : 97.21 102.96 106.93 111.01 113.45 117.19 eigval : 121.60 126.42 138.64 143.56 148.09 149.97 eigval : 161.17 173.58 184.19 186.81 194.42 198.67 eigval : 201.82 207.73 212.60 221.03 226.91 231.20 eigval : 241.54 245.64 253.83 256.81 261.61 263.21 eigval : 275.81 280.42 287.94 288.63 312.00 316.62 eigval : 318.76 320.67 321.81 323.74 331.17 337.70 eigval : 345.14 355.24 369.31 378.31 385.85 396.85 eigval : 401.80 414.58 420.28 429.29 432.57 441.59 eigval : 443.44 450.17 453.42 463.14 465.64 471.64 eigval : 483.36 485.03 498.11 506.53 510.45 525.53 eigval : 555.69 556.34 557.16 560.18 562.09 567.41 eigval : 573.64 581.26 594.01 604.59 609.33 616.79 eigval : 619.94 638.70 643.73 645.66 667.12 670.68 eigval : 672.34 681.77 683.50 700.64 714.04 726.54 eigval : 729.32 740.08 794.61 800.25 810.58 811.56 eigval : 823.29 823.72 835.20 837.59 845.80 860.90 eigval : 868.09 869.08 874.85 885.04 893.02 895.42 eigval : 897.78 906.53 908.89 919.32 922.10 932.72 eigval : 973.15 975.19 978.45 978.77 985.33 998.03 eigval : 1000.13 1010.43 1027.88 1035.07 1040.33 1043.97 eigval : 1062.19 1069.90 1071.63 1078.35 1099.38 1103.34 eigval : 1105.97 1106.49 1108.24 1111.01 1114.85 1117.90 eigval : 1128.42 1136.84 1147.24 1150.14 1151.00 1162.40 eigval : 1176.39 1179.97 1181.17 1183.63 1199.88 1201.00 eigval : 1205.80 1214.18 1220.15 1223.49 1227.56 1229.33 eigval : 1232.57 1237.85 1252.43 1262.04 1265.02 1279.06 eigval : 1280.36 1286.47 1295.51 1298.32 1299.99 1318.60 eigval : 1323.48 1329.23 1337.25 1340.17 1347.43 1355.68 eigval : 1358.43 1360.72 1366.56 1387.15 1398.05 1399.09 eigval : 1426.56 1428.56 1430.47 1435.48 1437.21 1439.40 eigval : 1439.79 1440.99 1446.65 1448.23 1450.70 1452.16 eigval : 1454.17 1457.51 1458.71 1460.63 1463.76 1470.79 eigval : 1472.95 1489.87 1543.01 1556.18 1562.14 1565.66 eigval : 1566.76 1572.31 1581.34 1590.93 1644.75 1650.00 eigval : 1655.38 1690.26 1692.98 2848.61 2887.58 2908.39 eigval : 2912.25 2916.17 2925.52 2931.83 2934.96 2947.24 eigval : 2949.50 2951.04 2959.39 2964.85 2969.71 2971.19 eigval : 2995.83 3004.81 3017.22 3035.47 3039.01 3041.00 eigval : 3048.14 3054.78 3056.26 3057.37 3102.33 3106.02 eigval : 3106.45 3112.50 3113.23 3115.69 3122.97 3126.13 eigval : 3219.78 3244.46 3259.80 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8625660 -23.4716 ... ... ... ... 132 2.0000 -0.4514115 -12.2835 133 2.0000 -0.4474913 -12.1769 134 2.0000 -0.4469924 -12.1633 135 2.0000 -0.4420984 -12.0301 136 2.0000 -0.4396891 -11.9645 137 2.0000 -0.4369982 -11.8913 138 2.0000 -0.4339517 -11.8084 139 2.0000 -0.4252684 -11.5721 140 2.0000 -0.4235191 -11.5245 141 2.0000 -0.4190015 -11.4016 142 2.0000 -0.4165356 -11.3345 143 2.0000 -0.3988865 -10.8543 144 0.9994 -0.3425717 -9.3218 (HOMO) 145 0.0006 -0.3286075 -8.9419 (LUMO) 146 0.0000 -0.3226913 -8.7809 147 -0.3201464 -8.7116 148 -0.3126261 -8.5070 149 -0.3105383 -8.4502 150 -0.3012083 -8.1963 151 -0.2882700 -7.8442 152 -0.2864890 -7.7958 153 -0.2759990 -7.5103 154 -0.2673630 -7.2753 155 -0.2627774 -7.1505 ... ... ... 261 1.5786492 42.9572 ------------------------------------------------------------- HL-Gap 0.0139642 Eh 0.3800 eV Fermi-level -0.3531599 Eh -9.6100 eV # Z covCN q C6AA α(0) 1 7 N 2.762 -0.176 24.807 7.397 2 42 Mo 7.145 0.516 363.023 39.188 3 7 N 2.741 -0.264 26.836 7.694 4 6 C 3.790 0.017 20.296 6.416 5 6 C 3.782 -0.038 21.279 6.571 6 7 N 3.491 -0.091 23.017 7.126 7 6 C 3.802 -0.032 21.140 6.546 8 6 C 3.761 -0.003 20.684 6.483 9 6 C 3.802 -0.028 21.075 6.536 10 6 C 3.821 -0.018 20.873 6.502 11 7 N 2.688 -0.184 24.987 7.424 12 1 H 0.924 0.115 1.653 2.010 13 1 H 0.924 0.106 1.732 2.058 14 1 H 0.924 0.116 1.646 2.006 15 1 H 0.924 0.122 1.599 1.978 16 1 H 0.924 0.103 1.758 2.073 17 1 H 0.924 0.124 1.585 1.969 18 1 H 0.924 0.117 1.634 1.999 19 1 H 0.924 0.114 1.666 2.018 20 1 H 0.923 0.075 2.029 2.228 21 1 H 0.924 0.078 2.002 2.213 22 1 H 0.924 0.116 1.650 2.009 23 1 H 0.924 0.109 1.701 2.040 24 6 C 3.754 -0.158 23.620 6.930 25 6 C 2.820 0.246 22.892 7.840 26 8 O 0.858 -0.435 22.384 6.343 27 6 C 2.969 -0.015 28.376 8.738 28 6 C 2.922 -0.018 28.459 8.748 29 6 C 2.915 -0.036 28.907 8.817 30 6 C 2.788 0.194 23.853 8.000 31 9 F 0.787 -0.209 11.324 3.975 32 6 C 2.967 -0.024 28.606 8.773 33 6 C 2.784 0.305 21.822 7.652 34 8 O 0.858 -0.427 22.235 6.322 35 7 N 2.714 -0.226 25.947 7.565 36 6 C 3.358 0.145 22.240 7.410 37 6 C 2.933 -0.019 28.494 8.754 38 6 C 3.754 -0.147 23.388 6.896 39 6 C 2.820 0.242 22.957 7.851 40 8 O 0.858 -0.404 21.768 6.255 41 6 C 2.966 -0.014 28.356 8.734 42 6 C 2.922 -0.026 28.659 8.779 43 6 C 2.915 -0.044 29.098 8.846 44 6 C 2.784 0.174 24.257 8.067 45 9 F 0.787 -0.212 11.359 3.981 46 6 C 2.972 -0.019 28.483 8.754 47 6 C 2.793 0.227 23.231 7.895 48 8 O 1.659 -0.398 20.810 6.158 49 7 N 1.838 -0.263 27.678 7.796 50 6 C 2.986 0.124 25.272 8.246 51 6 C 2.938 -0.022 28.544 8.762 52 6 C 3.754 -0.151 23.487 6.911 53 6 C 2.818 0.244 22.915 7.843 54 8 O 0.858 -0.401 21.705 6.246 55 6 C 2.968 -0.010 28.262 8.720 56 6 C 2.923 -0.021 28.531 8.759 57 6 C 2.915 -0.046 29.152 8.854 58 6 C 2.788 0.175 24.241 8.065 59 9 F 0.787 -0.210 11.336 3.977 60 6 C 2.967 -0.037 28.907 8.819 61 6 C 2.779 0.305 21.819 7.651 62 8 O 0.858 -0.433 22.355 6.339 63 7 N 2.534 -0.243 26.368 7.626 64 6 C 3.276 0.171 23.120 7.744 65 6 C 2.932 -0.016 28.412 8.742 66 1 H 0.924 0.128 1.547 1.945 67 1 H 0.925 0.084 1.934 2.175 68 1 H 0.925 0.091 1.865 2.136 69 1 H 0.926 0.096 1.825 2.112 70 1 H 0.926 0.088 1.899 2.155 71 1 H 0.924 0.094 1.840 2.121 72 1 H 0.925 0.093 1.850 2.127 73 1 H 0.925 0.092 1.862 2.134 74 1 H 0.925 0.083 1.951 2.184 75 1 H 0.925 0.074 2.046 2.237 76 1 H 0.926 0.081 1.966 2.192 77 1 H 0.926 0.084 1.941 2.179 78 1 H 0.923 0.051 2.305 2.374 79 1 H 0.926 0.080 1.977 2.199 80 1 H 0.925 0.078 1.997 2.210 81 1 H 0.924 0.112 1.682 2.028 82 1 H 0.925 0.085 1.928 2.171 83 1 H 0.926 0.094 1.839 2.120 84 1 H 0.926 0.087 1.912 2.163 85 1 H 0.924 0.039 2.458 2.452 86 1 H 0.926 0.070 2.089 2.260 87 7 N 1.837 -0.279 28.087 7.854 88 7 N 2.726 -0.059 22.386 7.027 89 1 H 0.860 0.181 1.209 1.722 90 1 H 0.859 0.175 1.246 1.748 91 1 H 0.803 0.340 0.613 1.230 Mol. C6AA /au·bohr⁶ : 108493.618986 Mol. C8AA /au·bohr⁸ : 2934193.164678 Mol. α(0) /au : 516.925251 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 3.501 -- 36 C 1.496 8 C 0.982 2 Mo 0.728 35 N 0.129 2 42 Mo 6.903 -- 87 N 1.756 11 N 0.878 1 N 0.728 3 N 0.601 35 N 0.564 6 N 0.563 63 N 0.415 88 N 0.295 3 7 N 3.384 -- 64 C 1.444 4 C 0.993 2 Mo 0.601 63 N 0.159 4 6 C 3.969 -- 3 N 0.993 5 C 0.982 21 H 0.960 20 H 0.943 5 6 C 3.944 -- 4 C 0.982 22 H 0.956 23 H 0.956 6 N 0.951 6 7 N 3.569 -- 7 C 0.964 9 C 0.958 5 C 0.951 2 Mo 0.563 7 6 C 3.946 -- 8 C 0.990 6 N 0.964 15 H 0.953 14 H 0.943 8 6 C 3.952 -- 7 C 0.990 1 N 0.982 12 H 0.942 13 H 0.940 9 6 C 3.944 -- 10 C 0.994 6 N 0.958 18 H 0.954 19 H 0.942 10 6 C 3.955 -- 9 C 0.994 11 N 0.973 17 H 0.945 16 H 0.932 11 7 N 3.464 -- 50 C 1.361 10 C 0.973 2 Mo 0.878 12 1 H 0.983 -- 8 C 0.942 13 1 H 0.985 -- 8 C 0.940 14 1 H 0.986 -- 7 C 0.943 15 1 H 0.984 -- 7 C 0.953 16 1 H 0.985 -- 10 C 0.932 17 1 H 0.984 -- 10 C 0.945 18 1 H 0.985 -- 9 C 0.954 19 1 H 0.986 -- 9 C 0.942 20 1 H 0.991 -- 4 C 0.943 21 1 H 0.992 -- 4 C 0.960 22 1 H 0.986 -- 5 C 0.956 23 1 H 0.988 -- 5 C 0.956 24 6 C 3.984 -- 25 C 1.049 67 H 0.975 68 H 0.958 66 H 0.904 25 6 C 3.907 -- 26 O 1.713 24 C 1.049 27 C 1.032 26 8 O 2.023 -- 25 C 1.713 27 6 C 3.986 -- 37 C 1.393 28 C 1.360 25 C 1.032 28 6 C 3.974 -- 29 C 1.462 27 C 1.360 69 H 0.959 29 6 C 3.984 -- 28 C 1.462 30 C 1.385 70 H 0.961 30 6 C 3.878 -- 29 C 1.385 32 C 1.337 31 F 0.979 31 9 F 1.116 -- 30 C 0.979 32 6 C 3.985 -- 37 C 1.399 30 C 1.337 33 C 0.994 33 6 C 3.940 -- 34 O 1.687 35 N 1.138 32 C 0.994 34 8 O 2.008 -- 33 C 1.687 35 N 0.122 35 7 N 3.417 -- 36 C 1.305 33 C 1.138 2 Mo 0.564 1 N 0.129 34 O 0.122 36 6 C 3.897 -- 1 N 1.496 35 N 1.305 71 H 0.916 37 6 C 3.985 -- 32 C 1.399 27 C 1.393 72 H 0.915 38 6 C 3.991 -- 39 C 1.020 75 H 0.980 74 H 0.962 73 H 0.944 39 6 C 3.914 -- 40 O 1.795 38 C 1.020 41 C 1.017 40 8 O 2.032 -- 39 C 1.795 41 6 C 3.985 -- 51 C 1.417 42 C 1.360 39 C 1.017 42 6 C 3.922 -- 43 C 1.435 41 C 1.360 76 H 0.963 43 6 C 3.983 -- 42 C 1.435 44 C 1.417 77 H 0.962 44 6 C 3.840 -- 43 C 1.417 46 C 1.295 45 F 0.970 45 9 F 1.100 -- 44 C 0.970 46 6 C 3.973 -- 51 C 1.348 44 C 1.295 47 C 1.110 47 6 C 3.754 -- 49 N 1.409 48 O 1.122 46 C 1.110 48 8 O 2.124 -- 47 C 1.122 91 H 0.815 49 N 0.101 49 7 N 3.092 -- 47 C 1.409 50 C 1.358 48 O 0.101 50 6 C 3.799 -- 11 N 1.361 49 N 1.358 78 H 0.867 51 6 C 3.932 -- 41 C 1.417 46 C 1.348 79 H 0.959 52 6 C 3.987 -- 53 C 1.031 80 H 0.979 82 H 0.956 81 H 0.932 53 6 C 3.914 -- 54 O 1.784 52 C 1.031 55 C 1.013 54 8 O 2.038 -- 53 C 1.784 55 6 C 3.986 -- 65 C 1.394 56 C 1.382 53 C 1.013 56 6 C 3.977 -- 57 C 1.445 55 C 1.382 83 H 0.958 57 6 C 3.983 -- 56 C 1.445 58 C 1.397 84 H 0.961 58 6 C 3.888 -- 57 C 1.397 60 C 1.341 59 F 0.964 59 9 F 1.112 -- 58 C 0.964 60 6 C 3.983 -- 65 C 1.404 58 C 1.341 61 C 0.981 61 6 C 3.926 -- 62 O 1.709 63 N 1.124 60 C 0.981 62 8 O 2.004 -- 61 C 1.709 63 N 0.109 63 7 N 3.363 -- 64 C 1.395 61 C 1.124 2 Mo 0.415 3 N 0.159 62 O 0.109 64 6 C 3.930 -- 3 N 1.444 63 N 1.395 85 H 0.929 65 6 C 3.975 -- 60 C 1.404 55 C 1.394 86 H 0.959 66 1 H 0.982 -- 24 C 0.904 67 1 H 0.992 -- 24 C 0.975 68 1 H 0.991 -- 24 C 0.958 69 1 H 0.990 -- 28 C 0.959 70 1 H 0.991 -- 29 C 0.961 71 1 H 0.989 -- 36 C 0.916 72 1 H 0.991 -- 37 C 0.915 73 1 H 0.991 -- 38 C 0.944 74 1 H 0.993 -- 38 C 0.962 75 1 H 0.994 -- 38 C 0.980 76 1 H 0.993 -- 42 C 0.963 77 1 H 0.992 -- 43 C 0.962 78 1 H 0.996 -- 50 C 0.867 79 1 H 0.994 -- 51 C 0.959 80 1 H 0.993 -- 52 C 0.979 81 1 H 0.987 -- 52 C 0.932 82 1 H 0.993 -- 52 C 0.956 83 1 H 0.991 -- 56 C 0.958 84 1 H 0.991 -- 57 C 0.961 85 1 H 0.996 -- 64 C 0.929 86 1 H 0.995 -- 65 C 0.959 87 7 N 3.244 -- 2 Mo 1.756 88 N 1.263 88 7 N 3.419 -- 87 N 1.263 89 H 0.918 90 H 0.915 2 Mo 0.295 89 1 H 0.958 -- 88 N 0.918 90 1 H 0.955 -- 88 N 0.915 91 1 H 0.884 -- 48 O 0.815 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -3.622 9.263 9.187 full: -4.487 8.238 9.560 34.043 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -78.295 -134.966 16.440 -11.095 115.197 61.855 q+dip: -68.023 -129.713 0.671 -33.303 103.610 67.352 full: -65.506 -130.283 -3.016 -39.639 104.776 68.522 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 843.6841158 center of mass at/Å : -5.5418992 2.6729374 3.4566181 moments of inertia/u·Å² : 0.6413821E+04 0.1207436E+05 0.1587456E+05 rotational constants/cm⁻¹ : 0.2628329E-02 0.1396151E-02 0.1061928E-02 * 85 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 2.0241337 (max) 2 42 Mo 3 7 N 1.9671398 3 7 N 4 6 C 1.4337947 4 6 C 5 6 C 1.5413958 5 6 C 6 7 N 1.4954927 6 7 N 7 6 C 1.4777875 1 7 N 8 6 C 1.4359475 7 6 C 8 6 C 1.5319915 6 7 N 9 6 C 1.4764524 9 6 C 10 6 C 1.5228348 2 42 Mo 11 7 N 1.9712575 10 6 C 11 7 N 1.4560468 8 6 C 12 1 H 1.0960315 8 6 C 13 1 H 1.0972072 7 6 C 14 1 H 1.0947615 7 6 C 15 1 H 1.0947693 10 6 C 16 1 H 1.0971414 10 6 C 17 1 H 1.0950413 9 6 C 18 1 H 1.0946398 9 6 C 19 1 H 1.0949153 4 6 C 20 1 H 1.0988853 4 6 C 21 1 H 1.0960024 5 6 C 22 1 H 1.0926424 5 6 C 23 1 H 1.0911389 24 6 C 25 6 C 1.4854083 25 6 C 26 8 O 1.2263852 27 6 C 28 6 C 1.3972615 28 6 C 29 6 C 1.3804548 29 6 C 30 6 C 1.3859105 30 6 C 31 9 F 1.3403913 30 6 C 32 6 C 1.3961901 33 6 C 34 8 O 1.2184033 33 6 C 35 7 N 1.3779921 1 7 N 36 6 C 1.2944845 35 7 N 36 6 C 1.3360963 27 6 C 37 6 C 1.3922349 32 6 C 37 6 C 1.3879730 39 6 C 40 8 O 1.2166008 41 6 C 42 6 C 1.3970572 42 6 C 43 6 C 1.3851788 43 6 C 44 6 C 1.3811931 44 6 C 46 6 C 1.4037324 47 6 C 48 8 O 1.3437106 47 6 C 49 7 N 1.3077241 11 7 N 50 6 C 1.3268912 49 7 N 50 6 C 1.3201083 41 6 C 51 6 C 1.3871376 46 6 C 51 6 C 1.3986705 53 6 C 54 8 O 1.2171043 55 6 C 56 6 C 1.3939992 56 6 C 57 6 C 1.3830207 57 6 C 58 6 C 1.3832940 58 6 C 60 6 C 1.3950088 61 6 C 62 8 O 1.2172660 61 6 C 63 7 N 1.3779331 3 7 N 64 6 C 1.3006564 63 7 N 64 6 C 1.3154887 55 6 C 65 6 C 1.3934927 60 6 C 65 6 C 1.3882134 24 6 C 66 1 H 1.0933876 24 6 C 67 1 H 1.0872843 24 6 C 68 1 H 1.0859624 28 6 C 69 1 H 1.0784778 29 6 C 70 1 H 1.0785489 36 6 C 71 1 H 1.0930352 37 6 C 72 1 H 1.0841348 38 6 C 73 1 H 1.0887109 38 6 C 74 1 H 1.0868757 38 6 C 75 1 H 1.0871970 42 6 C 76 1 H 1.0770308 43 6 C 77 1 H 1.0788625 50 6 C 78 1 H 1.0993468 51 6 C 79 1 H 1.0786181 52 6 C 80 1 H 1.0871410 52 6 C 81 1 H 1.0902672 52 6 C 82 1 H 1.0872406 56 6 C 83 1 H 1.0771774 57 6 C 84 1 H 1.0781710 64 6 C 85 1 H 1.0933743 65 6 C 86 1 H 1.0795305 2 42 Mo 87 7 N 1.7721862 87 7 N 88 7 N 1.2926561 88 7 N 89 1 H 1.0200682 88 7 N 90 1 H 1.0219904 48 8 O 91 1 H 0.9778725 (min) * 9 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 33 1.0888955 1.0993468 1.0770308 6 C 6 C 22 1.4141661 1.5413958 1.3804548 1 H 7 N 2 1.0210293 1.0219904 1.0200682 6 C 7 N 15 1.3821931 1.4954927 1.2944845 7 N 7 N 1 1.2926561 1.2926561 1.2926561 1 H 8 O 1 0.9778725 0.9778725 0.9778725 6 C 8 O 6 1.2399117 1.3437106 1.2166008 6 C 9 F 1 1.3403913 1.3403913 1.3403913 7 N 42 Mo 4 1.9336793 2.0241337 1.7721862 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 18.37 20.18 24.92 29.39 33.69 38.11 eigval : 39.17 43.95 50.45 52.33 59.03 63.74 eigval : 68.82 69.81 74.58 81.08 86.56 93.36 eigval : 97.21 102.96 106.93 111.01 113.45 117.19 eigval : 121.60 126.42 138.64 143.56 148.09 149.97 eigval : 161.17 173.58 184.19 186.81 194.42 198.67 eigval : 201.82 207.73 212.60 221.03 226.91 231.20 eigval : 241.54 245.64 253.83 256.81 261.61 263.21 eigval : 275.81 280.42 287.94 288.63 312.00 316.62 eigval : 318.76 320.67 321.81 323.74 331.17 337.70 eigval : 345.14 355.24 369.31 378.31 385.85 396.85 eigval : 401.80 414.58 420.28 429.29 432.57 441.59 eigval : 443.44 450.17 453.42 463.14 465.64 471.64 eigval : 483.36 485.03 498.11 506.53 510.45 525.53 eigval : 555.69 556.34 557.16 560.18 562.09 567.41 eigval : 573.64 581.26 594.01 604.59 609.33 616.79 eigval : 619.94 638.70 643.73 645.66 667.12 670.68 eigval : 672.34 681.77 683.50 700.64 714.04 726.54 eigval : 729.32 740.08 794.61 800.25 810.58 811.56 eigval : 823.29 823.72 835.20 837.59 845.80 860.90 eigval : 868.09 869.08 874.85 885.04 893.02 895.42 eigval : 897.78 906.53 908.89 919.32 922.10 932.72 eigval : 973.15 975.19 978.45 978.77 985.33 998.03 eigval : 1000.13 1010.43 1027.88 1035.07 1040.33 1043.97 eigval : 1062.19 1069.90 1071.63 1078.35 1099.38 1103.34 eigval : 1105.97 1106.49 1108.24 1111.01 1114.85 1117.90 eigval : 1128.42 1136.84 1147.24 1150.14 1151.00 1162.40 eigval : 1176.39 1179.97 1181.17 1183.63 1199.88 1201.00 eigval : 1205.80 1214.18 1220.15 1223.49 1227.56 1229.33 eigval : 1232.57 1237.85 1252.43 1262.04 1265.02 1279.06 eigval : 1280.36 1286.47 1295.51 1298.32 1299.99 1318.60 eigval : 1323.48 1329.23 1337.25 1340.17 1347.43 1355.68 eigval : 1358.43 1360.72 1366.56 1387.15 1398.05 1399.09 eigval : 1426.56 1428.56 1430.47 1435.48 1437.21 1439.40 eigval : 1439.79 1440.99 1446.65 1448.23 1450.70 1452.16 eigval : 1454.17 1457.51 1458.71 1460.63 1463.76 1470.79 eigval : 1472.95 1489.87 1543.01 1556.18 1562.14 1565.66 eigval : 1566.76 1572.31 1581.34 1590.93 1644.75 1650.00 eigval : 1655.38 1690.26 1692.98 2848.61 2887.58 2908.39 eigval : 2912.25 2916.17 2925.52 2931.83 2934.96 2947.24 eigval : 2949.50 2951.04 2959.39 2964.85 2969.71 2971.19 eigval : 2995.83 3004.81 3017.22 3035.47 3039.01 3041.00 eigval : 3048.14 3054.78 3056.26 3057.37 3102.33 3106.02 eigval : 3106.45 3112.50 3113.23 3115.69 3122.97 3126.13 eigval : 3219.78 3244.46 3259.80 reduced masses (amu) 1: 23.89 2: 16.09 3: 19.97 4: 23.31 5: 14.59 6: 16.47 7: 13.02 8: 13.83 9: 12.82 10: 14.81 11: 13.39 12: 13.39 13: 15.55 14: 13.94 15: 14.75 16: 14.69 17: 13.56 18: 13.27 19: 12.17 20: 12.53 21: 14.97 22: 14.51 23: 18.07 24: 14.30 25: 17.03 26: 14.81 27: 13.92 28: 19.65 29: 14.19 30: 20.19 31: 16.91 32: 15.05 33: 16.01 34: 15.01 35: 12.45 36: 13.62 37: 16.53 38: 14.79 39: 13.95 40: 24.39 41: 11.37 42: 11.73 43: 16.93 44: 15.70 45: 7.99 46: 6.27 47: 9.38 48: 12.48 49: 14.27 50: 16.11 51: 8.42 52: 7.17 53: 18.72 54: 10.08 55: 12.41 56: 14.59 57: 14.74 58: 12.46 59: 13.65 60: 14.10 61: 14.24 62: 12.79 63: 14.22 64: 13.99 65: 13.18 66: 14.00 67: 19.55 68: 13.77 69: 13.34 70: 13.67 71: 14.80 72: 20.02 73: 12.65 74: 10.93 75: 6.20 76: 10.53 77: 10.75 78: 13.30 79: 12.95 80: 11.64 81: 11.46 82: 15.97 83: 10.87 84: 11.15 85: 12.71 86: 10.96 87: 14.85 88: 12.28 89: 11.93 90: 12.36 91: 12.28 92: 12.32 93: 12.42 94: 11.57 95: 10.96 96: 10.89 97: 10.84 98: 11.47 99: 14.11 100: 28.56 101: 14.91 102: 11.74 103: 11.63 104: 10.67 105: 11.42 106: 11.37 107: 3.42 108: 11.61 109: 10.77 110: 10.86 111: 11.07 112: 12.18 113: 12.18 114: 11.97 115: 11.94 116: 12.39 117: 6.13 118: 5.45 119: 12.24 120: 11.22 121: 9.72 122: 6.60 123: 4.12 124: 4.31 125: 5.26 126: 5.77 127: 6.19 128: 6.40 129: 3.44 130: 4.26 131: 6.02 132: 10.12 133: 7.64 134: 3.77 135: 10.89 136: 3.72 137: 3.68 138: 8.53 139: 8.34 140: 6.35 141: 6.16 142: 6.55 143: 8.27 144: 6.48 145: 6.59 146: 6.24 147: 9.08 148: 9.51 149: 7.81 150: 6.78 151: 11.00 152: 10.09 153: 9.82 154: 10.10 155: 6.62 156: 6.72 157: 7.32 158: 7.05 159: 7.00 160: 5.11 161: 7.75 162: 8.28 163: 7.85 164: 6.01 165: 5.63 166: 4.64 167: 4.95 168: 4.79 169: 5.21 170: 5.72 171: 6.81 172: 4.75 173: 8.44 174: 6.91 175: 7.54 176: 8.54 177: 5.05 178: 4.87 179: 5.06 180: 4.83 181: 4.34 182: 9.42 183: 3.86 184: 11.22 185: 11.16 186: 10.01 187: 5.78 188: 4.83 189: 4.81 190: 4.71 191: 6.19 192: 6.46 193: 11.91 194: 11.86 195: 11.90 196: 2.94 197: 3.69 198: 3.03 199: 3.28 200: 3.18 201: 12.07 202: 10.75 203: 10.81 204: 10.82 205: 4.31 206: 5.84 207: 4.59 208: 1.97 209: 2.62 210: 2.36 211: 2.48 212: 2.92 213: 3.91 214: 9.07 215: 1.78 216: 7.60 217: 2.54 218: 10.02 219: 8.74 220: 8.28 221: 2.05 222: 1.94 223: 11.66 224: 11.98 225: 11.62 226: 11.77 227: 11.72 228: 11.80 229: 11.81 230: 11.77 231: 12.40 232: 12.60 233: 13.43 234: 13.20 235: 13.39 236: 13.28 237: 13.31 238: 1.71 239: 1.81 240: 1.89 241: 1.79 242: 1.77 243: 1.78 244: 1.57 245: 1.64 246: 1.62 247: 1.75 248: 1.94 249: 1.70 250: 1.68 251: 1.75 252: 1.79 253: 1.72 254: 1.78 255: 1.78 256: 1.60 257: 1.81 258: 1.56 259: 1.44 260: 1.83 261: 1.79 262: 1.98 263: 1.82 264: 1.82 265: 1.80 266: 1.82 267: 1.81 268: 1.89 269: 1.87 270: 1.88 271: 1.56 272: 1.87 273: 1.95 IR intensities (km·mol⁻¹) 1: 2.59 2: 16.13 3: 0.85 4: 2.04 5: 15.85 6: 0.36 7: 1.16 8: 1.97 9: 25.32 10: 0.44 11: 3.16 12: 1.78 13: 13.87 14: 5.83 15: 3.79 16: 2.72 17: 12.14 18: 13.87 19: 8.77 20: 12.73 21: 0.43 22: 3.24 23: 5.98 24: 20.42 25: 2.38 26: 7.46 27: 1.96 28: 18.64 29: 3.27 30: 18.59 31: 48.90 32: 7.76 33: 10.53 34: 7.12 35: 9.41 36: 3.18 37: 0.85 38: 1.56 39: 9.21 40: 21.67 41: 10.25 42: 2.51 43: 0.07 44: 2.52 45: 3.56 46: 15.22 47: 3.74 48: 19.82 49: 0.87 50: 5.39 51: 1.91 52: 3.54 53: 0.52 54: 3.02 55: 13.64 56: 4.16 57: 6.29 58: 13.76 59: 19.03 60: 10.28 61: 11.67 62: 2.77 63: 5.43 64: 14.05 65: 26.23 66: 1.07 67: 19.83 68: 8.71 69: 5.10 70: 9.21 71: 15.02 72: 70.31 73: 31.23 74: 11.47 75:398.71 76: 90.39 77: 52.36 78: 5.28 79: 24.27 80: 13.84 81: 5.41 82: 24.10 83: 0.75 84: 13.29 85: 10.50 86: 9.75 87: 16.21 88: 2.10 89: 54.83 90: 19.74 91: 88.37 92: 22.98 93:147.31 94: 3.49 95: 6.38 96: 4.41 97: 6.13 98: 2.72 99: 39.14 100:186.77 101: 14.34 102: 12.04 103: 32.41 104: 17.31 105: 1.43 106: 18.37 107:155.87 108: 17.77 109: 9.79 110: 0.29 111: 8.59 112: 6.30 113: 13.85 114: 41.21 115: 29.94 116: 13.86 117: 46.30 118: 17.70 119: 31.90 120: 37.99 121: 17.76 122: 98.76 123: 31.63 124: 35.66 125: 26.65 126: 7.35 127: 15.47 128: 10.20 129: 4.96 130: 2.58 131: 9.25 132: 23.42 133: 3.53 134: 4.33 135: 7.34 136: 6.98 137: 3.75 138: 88.64 139: 10.39 140: 55.70 141: 41.45 142: 23.63 143: 15.20 144: 49.45 145: 10.85 146: 19.46 147:320.44 148:275.32 149: 20.78 150: 42.94 151: 39.43 152:114.56 153: 66.33 154: 53.27 155: 13.65 156:144.16 157: 62.79 158:151.15 159: 52.75 160: 25.94 161:241.25 162:136.23 163:237.81 164: 72.91 165: 38.84 166: 55.21 167: 24.48 168: 76.95 169:165.11 170:122.10 171: 61.98 172: 79.57 173:452.73 174: 19.64 175:270.64 176: 9.76 177: 9.99 178: 30.83 179: 88.46 180: 50.52 181: 28.16 182:705.72 183: 39.53 184: 1.43 185:270.28 186:363.16 187:199.18 188: 13.90 189: 81.87 190:178.39 191:296.85 192: 49.52 193: 1.51 194: 45.14 195: 12.78 196: 8.70 197: 9.80 198:138.69 199: 98.14 200: 37.96 201:888.94 202:155.60 203: 35.53 204: 11.12 205:105.87 206: 44.42 207: 64.21 208: 9.80 209: 33.85 210: 10.42 211: 28.19 212: 76.79 213: 23.37 214:231.49 215: 10.57 216:155.84 217: 57.13 218: 56.81 219: 30.52 220: 55.94 221: 21.89 222: 9.83 223:313.72 224:144.86 225:185.53 226: 22.16 227: 32.33 228:120.69 229:145.49 230:363.53 231: 52.34 232:569.78 233:****** 234:469.95 235:****** 236:914.00 237:185.54 238: 21.32 239: 5.70 240: 0.55 241: 4.27 242: 33.79 243: 66.62 244: 3.96 245: 20.80 246: 0.33 247: 11.93 248: 3.38 249: 9.98 250: 0.40 251: 73.93 252: 21.79 253: 26.02 254: 59.51 255: 3.34 256: 5.29 257: 12.27 258: 3.59 259: 20.39 260: 21.63 261: 11.75 262: 2.99 263: 13.83 264: 23.67 265: 2.27 266: 6.29 267: 5.60 268:100.09 269: 14.71 270: 13.34 271:106.60 272:374.55 273: 39.75 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 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 267 : : # 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 18.37 -2.02821 ( 1.79%) -1.35310 ( 98.21%) -1.36519 2 20.18 -1.97280 ( 2.58%) -1.32538 ( 97.42%) -1.34210 3 24.92 -1.84783 ( 5.81%) -1.26284 ( 94.19%) -1.29683 4 29.39 -1.75025 ( 10.66%) -1.21398 ( 89.34%) -1.27115 5 33.69 -1.66945 ( 17.09%) -1.17350 ( 82.91%) -1.25826 6 38.11 -1.59660 ( 25.23%) -1.13699 ( 74.77%) -1.25296 7 39.17 -1.58034 ( 27.37%) -1.12883 ( 72.63%) -1.25239 8 43.95 -1.51238 ( 37.38%) -1.09474 ( 62.62%) -1.25087 9 50.45 -1.43098 ( 50.90%) -1.05387 ( 49.10%) -1.24583 10 52.33 -1.40944 ( 54.54%) -1.04304 ( 45.46%) -1.24289 11 59.03 -1.33848 ( 66.02%) -1.00735 ( 33.98%) -1.22597 12 63.74 -1.29333 ( 72.54%) -0.98461 ( 27.46%) -1.20855 13 68.82 -1.24834 ( 78.20%) -0.96192 ( 21.80%) -1.18591 14 69.81 -1.23989 ( 79.17%) -0.95766 ( 20.83%) -1.18110 15 74.58 -1.20113 ( 83.19%) -0.93808 ( 16.81%) -1.15693 16 81.08 -1.15218 ( 87.37%) -0.91332 ( 12.63%) -1.12201 17 86.56 -1.11402 ( 89.98%) -0.89398 ( 10.02%) -1.09197 18 93.36 -1.06988 ( 92.40%) -0.87156 ( 7.60%) -1.05481 19 97.21 -1.04636 ( 93.46%) -0.85959 ( 6.54%) -1.03414 20 102.96 -1.01295 ( 94.73%) -0.84256 ( 5.27%) -1.00397 21 106.93 -0.99100 ( 95.44%) -0.83135 ( 4.56%) -0.98372 22 111.01 -0.96934 ( 96.05%) -0.82026 ( 3.95%) -0.96344 23 113.45 -0.95677 ( 96.36%) -0.81383 ( 3.64%) -0.95158 24 117.19 -0.93803 ( 96.79%) -0.80421 ( 3.21%) -0.93374 25 121.60 -0.91674 ( 97.22%) -0.79327 ( 2.78%) -0.91331 26 126.42 -0.89441 ( 97.61%) -0.78177 ( 2.39%) -0.89172 27 138.64 -0.84155 ( 98.34%) -0.75442 ( 1.66%) -0.84010 28 143.56 -0.82167 ( 98.55%) -0.74410 ( 1.45%) -0.82055 29 148.09 -0.80399 ( 98.72%) -0.73488 ( 1.28%) -0.80310 30 149.97 -0.79684 ( 98.78%) -0.73115 ( 1.22%) -0.79604 31 161.17 -0.75612 ( 99.08%) -0.70982 ( 0.92%) -0.75570 32 173.58 -0.71448 ( 99.32%) -0.68785 ( 0.68%) -0.71430 33 184.19 -0.68143 ( 99.46%) -0.67027 ( 0.54%) -0.68137 34 186.81 -0.67358 ( 99.49%) -0.66607 ( 0.51%) -0.67354 35 194.42 -0.65152 ( 99.56%) -0.65424 ( 0.44%) -0.65154 36 198.67 -0.63964 ( 99.60%) -0.64785 ( 0.40%) -0.63968 37 201.82 -0.63103 ( 99.62%) -0.64319 ( 0.38%) -0.63107 38 207.73 -0.61525 ( 99.67%) -0.63464 ( 0.33%) -0.61532 39 212.60 -0.60263 ( 99.70%) -0.62777 ( 0.30%) -0.60270 40 221.03 -0.58158 ( 99.74%) -0.61625 ( 0.26%) -0.58167 41 226.91 -0.56746 ( 99.76%) -0.60848 ( 0.24%) -0.56756 42 231.20 -0.55742 ( 99.78%) -0.60292 ( 0.22%) -0.55752 43 241.54 -0.53414 ( 99.82%) -0.58997 ( 0.18%) -0.53425 44 245.64 -0.52524 ( 99.83%) -0.58498 ( 0.17%) -0.52534 45 253.83 -0.50800 ( 99.85%) -0.57526 ( 0.15%) -0.50810 46 256.81 -0.50189 ( 99.86%) -0.57180 ( 0.14%) -0.50199 47 261.61 -0.49224 ( 99.87%) -0.56631 ( 0.13%) -0.49233 48 263.21 -0.48907 ( 99.87%) -0.56451 ( 0.13%) -0.48917 49 275.81 -0.46498 ( 99.89%) -0.55066 ( 0.11%) -0.46507 50 280.42 -0.45650 ( 99.90%) -0.54575 ( 0.10%) -0.45659 51 287.94 -0.44306 ( 99.91%) -0.53791 ( 0.09%) -0.44315 52 288.63 -0.44185 ( 99.91%) -0.53720 ( 0.09%) -0.44194 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.561E+24 32033.724 189.823 201.014 ROT 0.847E+08 888.752 2.981 39.258 INT 0.475E+32 32922.476 192.803 240.272 TR 0.237E+29 1481.254 4.968 46.054 TOT 34403.7299 197.7715 286.3256 1197.9864 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.548258E-01 0.722417E+00 0.136043E+00 0.586374E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -161.723594043781 Eh :: ::.................................................:: :: total energy -162.309968251432 Eh :: :: zero point energy 0.667590919464 Eh :: :: G(RRHO) w/o ZPVE -0.081216711812 Eh :: :: G(RRHO) contrib. 0.586374207652 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -162.309968251432 Eh | | TOTAL ENTHALPY -161.587551498631 Eh | | TOTAL FREE ENERGY -161.723594043781 Eh | | GRADIENT NORM 0.000475451292 Eh/α | | HOMO-LUMO GAP 0.379983941063 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:30:36.240 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 32.116 sec * cpu-time: 0 d, 0 h, 6 min, 18.196 sec * ratio c/w: 11.776 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.287 sec * cpu-time: 0 d, 0 h, 0 min, 3.433 sec * ratio c/w: 11.945 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 10.458 sec * cpu-time: 0 d, 0 h, 2 min, 5.417 sec * ratio c/w: 11.992 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 21.022 sec * cpu-time: 0 d, 0 h, 4 min, 6.643 sec * ratio c/w: 11.733 speedup