----------------------------------------------------------- | ===================== | | 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 12:28:27.445 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 0 --ohess -- orca.xyz hostname : node069 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 267 : : # atomic orbitals 266 : : # shells 152 : : # electrons 292 : : 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 -166.7651504 -0.166765E+03 0.591E+00 0.84 0.0 T 2 -164.3099868 0.245516E+01 0.698E+00 0.13 1.0 T 3 -167.8511075 -0.354112E+01 0.292E+00 0.71 1.0 T 4 -167.9201742 -0.690668E-01 0.178E+00 1.15 1.0 T 5 -167.9792689 -0.590947E-01 0.178E+00 0.52 1.0 T 6 -168.0233093 -0.440404E-01 0.568E-01 0.49 1.0 T 7 -168.0333683 -0.100589E-01 0.268E-01 0.64 1.0 T 8 -168.0338431 -0.474781E-03 0.244E-01 0.62 1.0 T 9 -168.0342946 -0.451554E-03 0.879E-02 0.60 1.0 T 10 -168.0345545 -0.259884E-03 0.620E-02 0.62 1.0 T 11 -168.0346809 -0.126365E-03 0.310E-02 0.63 1.0 T 12 -168.0347036 -0.227559E-04 0.155E-02 0.61 1.0 T 13 -168.0347097 -0.610883E-05 0.765E-03 0.61 1.3 T 14 -168.0347109 -0.122812E-05 0.529E-03 0.61 1.9 T 15 -168.0347112 -0.222497E-06 0.518E-03 0.61 2.0 T 16 -168.0347114 -0.275246E-06 0.177E-03 0.62 5.8 T 17 -168.0347115 -0.717303E-07 0.957E-04 0.62 10.7 T 18 -168.0347115 -0.151907E-07 0.474E-04 0.61 21.6 T *** convergence criteria satisfied after 18 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7674279 -20.8828 ... ... ... ... 140 2.0000 -0.4109743 -11.1832 141 2.0000 -0.4077112 -11.0944 142 2.0000 -0.4054772 -11.0336 143 2.0000 -0.3810061 -10.3677 144 2.0000 -0.3776309 -10.2759 145 2.0000 -0.3714913 -10.1088 146 2.0000 -0.3650608 -9.9338 (HOMO) 147 0.0000 -0.3424620 -9.3189 (LUMO) 148 -0.3372362 -9.1767 149 -0.3333646 -9.0713 150 -0.2993135 -8.1447 151 -0.2879660 -7.8360 ... ... ... 266 1.4873199 40.4720 ------------------------------------------------------------- HL-Gap 0.0225987 Eh 0.6149 eV Fermi-level -0.3537628 Eh -9.6264 eV SCC (total) 0 d, 0 h, 0 min, 0.201 sec SCC setup ... 0 min, 0.002 sec ( 1.096%) Dispersion ... 0 min, 0.002 sec ( 0.915%) classical contributions ... 0 min, 0.000 sec ( 0.115%) integral evaluation ... 0 min, 0.010 sec ( 4.999%) iterations ... 0 min, 0.156 sec ( 77.605%) molecular gradient ... 0 min, 0.030 sec ( 14.764%) printout ... 0 min, 0.001 sec ( 0.490%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -166.247232040474 Eh :: :: total w/o Gsasa/hb -166.206990312086 Eh :: :: gradient norm 0.101582886974 Eh/a0 :: :: HOMO-LUMO gap 0.614942631428 eV :: ::.................................................:: :: SCC energy -168.034711530658 Eh :: :: -> isotropic ES 0.394152840410 Eh :: :: -> anisotropic ES -0.001848902874 Eh :: :: -> anisotropic XC 0.053131754220 Eh :: :: -> dispersion -0.143644485751 Eh :: :: -> Gsolv -0.099532038168 Eh :: :: -> Gelec -0.059290309779 Eh :: :: -> Gsasa -0.044765608261 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.781793337717 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 288 : : ANC micro-cycles 20 : : degrees of freedom 282 : :.................................................: : 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 1.0337280152028399E-002 Lowest eigenvalues of input Hessian 0.010000 0.010315 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010433 0.010491 0.010577 0.010784 0.010862 0.011112 0.011221 0.011337 0.011430 0.011557 Highest eigenvalues 2.052518 2.089764 2.091305 2.102447 2.108982 2.118813 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -168.0347115 -0.168035E+03 0.186E-04 0.61 0.0 T 2 -168.0347115 0.156271E-08 0.351E-04 0.61 29.1 T 3 -168.0347115 -0.274397E-08 0.696E-05 0.61 146.6 T SCC iter. ... 0 min, 0.027 sec gradient ... 0 min, 0.031 sec * total energy : -166.2472320 Eh change -0.7425228E-08 Eh gradient norm : 0.1015827 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3956518 α lambda -0.2203400E-01 maximum displ.: 0.1128069 α in ANC's #69, #91, #78, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -168.1168214 -0.168117E+03 0.216E-01 0.62 0.0 T 2 -168.1139643 0.285713E-02 0.355E-01 0.64 1.0 T 3 -168.1187165 -0.475221E-02 0.985E-02 0.61 1.0 T 4 -168.1186898 0.266790E-04 0.872E-02 0.62 1.0 T 5 -168.1187508 -0.609399E-04 0.278E-02 0.62 1.0 T 6 -168.1187667 -0.159503E-04 0.168E-02 0.62 1.0 T 7 -168.1187681 -0.132557E-05 0.642E-03 0.62 1.6 T 8 -168.1187685 -0.453167E-06 0.412E-03 0.62 2.5 T 9 -168.1187685 0.310285E-07 0.261E-03 0.62 3.9 T 10 -168.1187687 -0.214871E-06 0.756E-04 0.62 13.5 T 11 -168.1187687 -0.420624E-08 0.605E-04 0.62 16.9 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.030 sec * total energy : -166.2637605 Eh change -0.1652843E-01 Eh gradient norm : 0.0492460 Eh/α predicted -0.1275155E-01 ( -22.85%) displ. norm : 0.5178605 α lambda -0.1422517E-01 maximum displ.: 0.1273834 α in ANC's #38, #91, #69, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -168.1811902 -0.168181E+03 0.337E-01 0.61 0.0 T 2 -168.1760280 0.516229E-02 0.617E-01 0.64 1.0 T 3 -168.1851537 -0.912575E-02 0.103E-01 0.61 1.0 T 4 -168.1851515 0.223789E-05 0.827E-02 0.61 1.0 T 5 -168.1853579 -0.206406E-03 0.397E-02 0.62 1.0 T 6 -168.1853714 -0.135074E-04 0.180E-02 0.62 1.0 T 7 -168.1853730 -0.162360E-05 0.701E-03 0.61 1.5 T 8 -168.1853737 -0.669397E-06 0.381E-03 0.61 2.7 T 9 -168.1853736 0.371093E-07 0.238E-03 0.61 4.3 T 10 -168.1853738 -0.173002E-06 0.841E-04 0.61 12.1 T 11 -168.1853738 -0.570137E-08 0.532E-04 0.61 19.2 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.029 sec * total energy : -166.2716957 Eh change -0.7935264E-02 Eh gradient norm : 0.0245612 Eh/α predicted -0.9020035E-02 ( 13.67%) displ. norm : 0.4105458 α lambda -0.4591834E-02 maximum displ.: 0.1268491 α in ANC's #18, #22, #19, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -168.1936259 -0.168194E+03 0.176E-01 0.59 0.0 T 2 -168.1933394 0.286458E-03 0.176E-01 0.63 1.0 T 3 -168.1940120 -0.672587E-03 0.720E-02 0.60 1.0 T 4 -168.1940383 -0.263010E-04 0.763E-02 0.60 1.0 T 5 -168.1940602 -0.218673E-04 0.152E-02 0.60 1.0 T 6 -168.1940614 -0.127373E-05 0.826E-03 0.61 1.2 T 7 -168.1940614 -0.120500E-07 0.396E-03 0.61 2.6 T 8 -168.1940616 -0.154043E-06 0.187E-03 0.61 5.5 T 9 -168.1940617 -0.607316E-07 0.120E-03 0.61 8.5 T 10 -168.1940617 -0.208600E-07 0.515E-04 0.61 19.8 T 11 -168.1940617 -0.171187E-08 0.362E-04 0.61 28.2 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.030 sec * total energy : -166.2735732 Eh change -0.1877490E-02 Eh gradient norm : 0.0293335 Eh/α predicted -0.2682939E-02 ( 42.90%) displ. norm : 0.3532830 α lambda -0.3247352E-02 maximum displ.: 0.1143125 α in ANC's #18, #19, #14, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -168.1915003 -0.168192E+03 0.106E-01 0.57 0.0 T 2 -168.1914272 0.730725E-04 0.137E-01 0.61 1.0 T 3 -168.1916581 -0.230904E-03 0.422E-02 0.60 1.0 T 4 -168.1916418 0.163247E-04 0.312E-02 0.59 1.0 T 5 -168.1916619 -0.201542E-04 0.116E-02 0.60 1.0 T 6 -168.1916638 -0.191277E-05 0.428E-03 0.60 2.4 T 7 -168.1916640 -0.166373E-06 0.280E-03 0.60 3.6 T 8 -168.1916640 -0.269219E-07 0.157E-03 0.60 6.5 T 9 -168.1916641 -0.205830E-07 0.616E-04 0.60 16.6 T 10 -168.1916641 -0.740818E-08 0.269E-04 0.60 37.9 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.030 sec * total energy : -166.2757373 Eh change -0.2164084E-02 Eh gradient norm : 0.0137281 Eh/α predicted -0.1826351E-02 ( -15.61%) displ. norm : 0.4073201 α lambda -0.1628684E-02 maximum displ.: 0.1523704 α in ANC's #18, #14, #19, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -168.1945450 -0.168195E+03 0.879E-02 0.57 0.0 T 2 -168.1944788 0.661702E-04 0.136E-01 0.60 1.0 T 3 -168.1946661 -0.187285E-03 0.377E-02 0.59 1.0 T 4 -168.1946595 0.665638E-05 0.295E-02 0.59 1.0 T 5 -168.1946696 -0.101657E-04 0.180E-02 0.59 1.0 T 6 -168.1946736 -0.395988E-05 0.375E-03 0.59 2.7 T 7 -168.1946736 -0.485779E-07 0.212E-03 0.59 4.8 T 8 -168.1946737 -0.397251E-07 0.885E-04 0.59 11.5 T 9 -168.1946737 -0.667745E-08 0.709E-04 0.59 14.4 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.030 sec * total energy : -166.2768858 Eh change -0.1148481E-02 Eh gradient norm : 0.0102107 Eh/α predicted -0.9494534E-03 ( -17.33%) displ. norm : 0.4384599 α lambda -0.1129151E-02 maximum displ.: 0.1583225 α in ANC's #18, #19, #14, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -168.1986944 -0.168199E+03 0.102E-01 0.55 0.0 T 2 -168.1985841 0.110314E-03 0.170E-01 0.57 1.0 T 3 -168.1988341 -0.250073E-03 0.350E-02 0.56 1.0 T 4 -168.1988245 0.967440E-05 0.326E-02 0.55 1.0 T 5 -168.1988379 -0.134543E-04 0.189E-02 0.55 1.0 T 6 -168.1988426 -0.469989E-05 0.293E-03 0.55 3.5 T 7 -168.1988427 -0.422701E-07 0.223E-03 0.55 4.6 T 8 -168.1988427 -0.793193E-07 0.927E-04 0.55 11.0 T 9 -168.1988427 -0.713391E-08 0.447E-04 0.55 22.8 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.030 sec * total energy : -166.2775875 Eh change -0.7017002E-03 Eh gradient norm : 0.0091564 Eh/α predicted -0.6731145E-03 ( -4.07%) displ. norm : 0.4010883 α lambda -0.8231096E-03 maximum displ.: 0.1443388 α in ANC's #14, #15, #18, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -168.2010656 -0.168201E+03 0.888E-02 0.55 0.0 T 2 -168.2010036 0.620411E-04 0.850E-02 0.57 1.0 T 3 -168.2011447 -0.141147E-03 0.477E-02 0.55 1.0 T 4 -168.2011587 -0.139689E-04 0.343E-02 0.56 1.0 T 5 -168.2011609 -0.214734E-05 0.124E-02 0.56 1.0 T 6 -168.2011628 -0.189256E-05 0.338E-03 0.56 3.0 T 7 -168.2011628 -0.919322E-07 0.225E-03 0.56 4.5 T 8 -168.2011629 -0.908084E-07 0.678E-04 0.56 15.1 T 9 -168.2011629 -0.548189E-08 0.600E-04 0.56 17.0 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.030 sec * total energy : -166.2780256 Eh change -0.4381126E-03 Eh gradient norm : 0.0109205 Eh/α predicted -0.4777633E-03 ( 9.05%) displ. norm : 0.2280388 α lambda -0.4472493E-03 maximum displ.: 0.0831012 α in ANC's #15, #14, #10, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -168.2043239 -0.168204E+03 0.397E-02 0.56 0.0 T 2 -168.2043234 0.495081E-06 0.378E-02 0.55 1.0 T 3 -168.2043341 -0.107173E-04 0.233E-02 0.55 1.0 T 4 -168.2043330 0.113911E-05 0.135E-02 0.55 1.0 T 5 -168.2043357 -0.271645E-05 0.602E-03 0.55 1.7 T 6 -168.2043361 -0.342434E-06 0.130E-03 0.55 7.8 T 7 -168.2043361 -0.123711E-07 0.855E-04 0.55 11.9 T 8 -168.2043361 -0.447690E-08 0.424E-04 0.55 24.1 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.030 sec * total energy : -166.2783618 Eh change -0.3361844E-03 Eh gradient norm : 0.0071601 Eh/α predicted -0.2352623E-03 ( -30.02%) displ. norm : 0.3939179 α lambda -0.5751327E-03 maximum displ.: 0.1322456 α in ANC's #15, #14, #10, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -168.2037827 -0.168204E+03 0.879E-02 0.55 0.0 T 2 -168.2037441 0.385182E-04 0.121E-01 0.54 1.0 T 3 -168.2038495 -0.105326E-03 0.357E-02 0.54 1.0 T 4 -168.2038396 0.986112E-05 0.275E-02 0.54 1.0 T 5 -168.2038516 -0.119943E-04 0.123E-02 0.54 1.0 T 6 -168.2038528 -0.121120E-05 0.481E-03 0.54 2.1 T 7 -168.2038530 -0.186669E-06 0.205E-03 0.54 5.0 T 8 -168.2038530 -0.346097E-07 0.111E-03 0.54 9.2 T 9 -168.2038530 -0.637900E-08 0.462E-04 0.54 22.1 T 10 -168.2038530 -0.259161E-08 0.146E-04 0.54 69.8 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.030 sec * total energy : -166.2787456 Eh change -0.3838293E-03 Eh gradient norm : 0.0067290 Eh/α predicted -0.3321912E-03 ( -13.45%) displ. norm : 0.3951435 α lambda -0.4680171E-03 maximum displ.: 0.1509106 α in ANC's #7, #10, #14, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -168.2022562 -0.168202E+03 0.688E-02 0.54 0.0 T 2 -168.2022625 -0.622771E-05 0.487E-02 0.54 1.0 T 3 -168.2022701 -0.767448E-05 0.390E-02 0.54 1.0 T 4 -168.2022744 -0.423793E-05 0.187E-02 0.54 1.0 T 5 -168.2022782 -0.386933E-05 0.620E-03 0.54 1.6 T 6 -168.2022784 -0.200353E-06 0.271E-03 0.54 3.8 T 7 -168.2022785 -0.607242E-07 0.167E-03 0.54 6.1 T 8 -168.2022785 -0.301678E-07 0.549E-04 0.54 18.6 T 9 -168.2022785 -0.399885E-08 0.319E-04 0.54 32.0 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.030 sec * total energy : -166.2790522 Eh change -0.3065804E-03 Eh gradient norm : 0.0077888 Eh/α predicted -0.2705475E-03 ( -11.75%) displ. norm : 0.4321120 α lambda -0.3878101E-03 maximum displ.: 0.1693126 α in ANC's #7, #10, #14, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -168.1985599 -0.168199E+03 0.809E-02 0.53 0.0 T 2 -168.1985464 0.134742E-04 0.950E-02 0.54 1.0 T 3 -168.1986167 -0.703591E-04 0.402E-02 0.53 1.0 T 4 -168.1986120 0.475285E-05 0.276E-02 0.53 1.0 T 5 -168.1986195 -0.746702E-05 0.117E-02 0.53 1.0 T 6 -168.1986208 -0.130091E-05 0.432E-03 0.53 2.4 T 7 -168.1986208 -0.662621E-07 0.172E-03 0.53 5.9 T 8 -168.1986209 -0.274580E-07 0.923E-04 0.53 11.1 T 9 -168.1986209 -0.554016E-08 0.534E-04 0.53 19.1 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.030 sec * total energy : -166.2793519 Eh change -0.2996747E-03 Eh gradient norm : 0.0072090 Eh/α predicted -0.2301157E-03 ( -23.21%) displ. norm : 0.4540144 α lambda -0.4356838E-03 maximum displ.: 0.2001354 α in ANC's #7, #10, #14, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -168.1985721 -0.168199E+03 0.753E-02 0.52 0.0 T 2 -168.1985676 0.451004E-05 0.677E-02 0.53 1.0 T 3 -168.1986001 -0.325889E-04 0.433E-02 0.52 1.0 T 4 -168.1986010 -0.868934E-06 0.284E-02 0.53 1.0 T 5 -168.1986065 -0.550082E-05 0.599E-03 0.53 1.7 T 6 -168.1986071 -0.622819E-06 0.272E-03 0.53 3.8 T 7 -168.1986072 -0.591992E-07 0.198E-03 0.53 5.2 T 8 -168.1986072 -0.212669E-07 0.816E-04 0.53 12.5 T 9 -168.1986072 -0.967862E-08 0.351E-04 0.53 29.1 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.029 sec * total energy : -166.2796707 Eh change -0.3188414E-03 Eh gradient norm : 0.0060665 Eh/α predicted -0.2627462E-03 ( -17.59%) displ. norm : 0.4593305 α lambda -0.3413006E-03 maximum displ.: 0.2039612 α in ANC's #7, #10, #14, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -168.1985378 -0.168199E+03 0.854E-02 0.51 0.0 T 2 -168.1985047 0.330418E-04 0.107E-01 0.52 1.0 T 3 -168.1985940 -0.892579E-04 0.400E-02 0.51 1.0 T 4 -168.1985876 0.632228E-05 0.296E-02 0.51 1.0 T 5 -168.1985963 -0.867366E-05 0.112E-02 0.51 1.0 T 6 -168.1985976 -0.124352E-05 0.412E-03 0.51 2.5 T 7 -168.1985976 -0.462101E-07 0.170E-03 0.51 6.0 T 8 -168.1985976 -0.299755E-07 0.985E-04 0.51 10.4 T 9 -168.1985976 -0.680532E-08 0.510E-04 0.51 20.0 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.030 sec * total energy : -166.2799307 Eh change -0.2599692E-03 Eh gradient norm : 0.0088720 Eh/α predicted -0.2066579E-03 ( -20.51%) displ. norm : 0.4628165 α lambda -0.4282406E-03 maximum displ.: 0.2209840 α in ANC's #7, #10, #4, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -168.2034766 -0.168203E+03 0.709E-02 0.51 0.0 T 2 -168.2034302 0.464450E-04 0.727E-02 0.51 1.0 T 3 -168.2035176 -0.874496E-04 0.407E-02 0.50 1.0 T 4 -168.2035157 0.188911E-05 0.288E-02 0.50 1.0 T 5 -168.2035260 -0.102501E-04 0.533E-03 0.51 1.9 T 6 -168.2035266 -0.580740E-06 0.294E-03 0.50 3.5 T 7 -168.2035267 -0.875691E-07 0.172E-03 0.50 5.9 T 8 -168.2035267 0.616683E-08 0.835E-04 0.51 12.2 T 9 -168.2035267 -0.125602E-07 0.495E-04 0.50 20.6 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.030 sec * total energy : -166.2802184 Eh change -0.2877345E-03 Eh gradient norm : 0.0068638 Eh/α predicted -0.2599852E-03 ( -9.64%) displ. norm : 0.5718616 α lambda -0.3855490E-03 maximum displ.: 0.2653309 α in ANC's #7, #10, #14, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -168.2001477 -0.168200E+03 0.107E-01 0.49 0.0 T 2 -168.2000728 0.748540E-04 0.142E-01 0.49 1.0 T 3 -168.2002289 -0.156066E-03 0.467E-02 0.49 1.0 T 4 -168.2002172 0.117106E-04 0.373E-02 0.49 1.0 T 5 -168.2002317 -0.145534E-04 0.138E-02 0.49 1.0 T 6 -168.2002333 -0.159301E-05 0.502E-03 0.49 2.0 T 7 -168.2002334 -0.719865E-07 0.202E-03 0.49 5.1 T 8 -168.2002334 -0.409263E-07 0.126E-03 0.49 8.1 T 9 -168.2002335 -0.962498E-08 0.541E-04 0.49 18.9 T 10 -168.2002335 -0.572530E-08 0.161E-04 0.49 63.6 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.030 sec * total energy : -166.2805066 Eh change -0.2882156E-03 Eh gradient norm : 0.0087721 Eh/α predicted -0.2558181E-03 ( -11.24%) displ. norm : 0.4449882 α lambda -0.4291495E-03 maximum displ.: 0.2180799 α in ANC's #7, #4, #10, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -168.2040888 -0.168204E+03 0.744E-02 0.48 0.0 T 2 -168.2040782 0.106109E-04 0.819E-02 0.49 1.0 T 3 -168.2041079 -0.297203E-04 0.363E-02 0.48 1.0 T 4 -168.2041059 0.197715E-05 0.253E-02 0.48 1.0 T 5 -168.2041104 -0.449856E-05 0.714E-03 0.48 1.4 T 6 -168.2041108 -0.401180E-06 0.313E-03 0.48 3.3 T 7 -168.2041108 -0.181033E-07 0.132E-03 0.48 7.7 T 8 -168.2041109 -0.191037E-07 0.875E-04 0.48 11.7 T 9 -168.2041109 -0.781310E-08 0.399E-04 0.48 25.6 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.030 sec * total energy : -166.2807955 Eh change -0.2888944E-03 Eh gradient norm : 0.0069658 Eh/α predicted -0.2570676E-03 ( -11.02%) displ. norm : 0.5618151 α lambda -0.3384760E-03 maximum displ.: 0.2807760 α in ANC's #7, #4, #10, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -168.2000008 -0.168200E+03 0.829E-02 0.48 0.0 T 2 -168.1999980 0.281382E-05 0.747E-02 0.48 1.0 T 3 -168.2000170 -0.190747E-04 0.472E-02 0.47 1.0 T 4 -168.2000182 -0.115884E-05 0.276E-02 0.48 1.0 T 5 -168.2000228 -0.456277E-05 0.595E-03 0.48 1.7 T 6 -168.2000231 -0.351795E-06 0.343E-03 0.48 3.0 T 7 -168.2000231 -0.275934E-07 0.159E-03 0.48 6.4 T 8 -168.2000232 -0.266624E-07 0.873E-04 0.48 11.7 T 9 -168.2000232 -0.949868E-08 0.374E-04 0.48 27.3 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.030 sec * total energy : -166.2810112 Eh change -0.2156677E-03 Eh gradient norm : 0.0086603 Eh/α predicted -0.2226573E-03 ( 3.24%) displ. norm : 0.4025114 α lambda -0.3195329E-03 maximum displ.: 0.2078672 α in ANC's #7, #4, #14, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -168.2012827 -0.168201E+03 0.556E-02 0.48 0.0 T 2 -168.2012820 0.648275E-06 0.418E-02 0.47 1.0 T 3 -168.2012838 -0.176763E-05 0.394E-02 0.47 1.0 T 4 -168.2012923 -0.852416E-05 0.183E-02 0.48 1.0 T 5 -168.2012952 -0.290804E-05 0.358E-03 0.47 2.9 T 6 -168.2012954 -0.185671E-06 0.195E-03 0.47 5.2 T 7 -168.2012954 -0.500422E-07 0.142E-03 0.47 7.2 T 8 -168.2012955 -0.796709E-08 0.448E-04 0.47 22.8 T 9 -168.2012955 -0.336209E-08 0.334E-04 0.47 30.5 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.030 sec * total energy : -166.2812460 Eh change -0.2348203E-03 Eh gradient norm : 0.0057975 Eh/α predicted -0.1856520E-03 ( -20.94%) displ. norm : 0.5189442 α lambda -0.3024687E-03 maximum displ.: 0.2597593 α in ANC's #7, #4, #14, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -168.2037951 -0.168204E+03 0.760E-02 0.48 0.0 T 2 -168.2037744 0.207430E-04 0.765E-02 0.47 1.0 T 3 -168.2038195 -0.450703E-04 0.405E-02 0.47 1.0 T 4 -168.2038185 0.942573E-06 0.211E-02 0.48 1.0 T 5 -168.2038249 -0.640327E-05 0.528E-03 0.47 1.9 T 6 -168.2038253 -0.386311E-06 0.319E-03 0.47 3.2 T 7 -168.2038254 -0.685712E-07 0.149E-03 0.47 6.9 T 8 -168.2038254 -0.107095E-07 0.909E-04 0.47 11.2 T 9 -168.2038254 -0.674228E-08 0.350E-04 0.47 29.1 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.030 sec * total energy : -166.2814606 Eh change -0.2145846E-03 Eh gradient norm : 0.0064936 Eh/α predicted -0.1919651E-03 ( -10.54%) displ. norm : 0.4658359 α lambda -0.2492728E-03 maximum displ.: 0.2362547 α in ANC's #7, #4, #14, ... * RMSD in coord.: 0.6870314 α energy gain -0.3422857E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0029296263774782E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010158 0.010224 0.010281 0.010510 0.010583 0.010618 0.010889 0.011000 0.011240 0.011311 0.011435 Highest eigenvalues 2.163379 2.165591 2.175766 2.184341 2.187446 2.218814 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -168.2056455 -0.168206E+03 0.618E-02 0.47 0.0 T 2 -168.2056471 -0.154345E-05 0.433E-02 0.47 1.0 T 3 -168.2056429 0.415228E-05 0.450E-02 0.47 1.0 T 4 -168.2056533 -0.104265E-04 0.198E-02 0.47 1.0 T 5 -168.2056557 -0.234204E-05 0.366E-03 0.47 2.8 T 6 -168.2056558 -0.140908E-06 0.244E-03 0.47 4.2 T 7 -168.2056559 -0.396618E-07 0.124E-03 0.47 8.2 T 8 -168.2056559 -0.139322E-07 0.531E-04 0.47 19.2 T 9 -168.2056559 -0.127645E-08 0.339E-04 0.47 30.1 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.030 sec * total energy : -166.2816278 Eh change -0.1671962E-03 Eh gradient norm : 0.0045584 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0583934 α lambda -0.8829378E-04 maximum displ.: 0.0235262 α in ANC's #10, #42, #2, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -168.2067374 -0.168207E+03 0.171E-02 0.47 0.0 T 2 -168.2067367 0.782834E-06 0.187E-02 0.46 1.0 T 3 -168.2067388 -0.212578E-05 0.843E-03 0.46 1.2 T 4 -168.2067388 -0.385863E-07 0.698E-03 0.46 1.5 T 5 -168.2067390 -0.182697E-06 0.155E-03 0.46 6.6 T 6 -168.2067390 -0.244637E-07 0.794E-04 0.46 12.9 T 7 -168.2067390 -0.228601E-08 0.399E-04 0.46 25.6 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.030 sec * total energy : -166.2816831 Eh change -0.5531576E-04 Eh gradient norm : 0.0029369 Eh/α predicted -0.4449651E-04 ( -19.56%) displ. norm : 0.1281786 α lambda -0.1290040E-03 maximum displ.: 0.0629253 α in ANC's #10, #2, #30, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -168.2083144 -0.168208E+03 0.279E-02 0.46 0.0 T 2 -168.2083139 0.571924E-06 0.316E-02 0.46 1.0 T 3 -168.2083177 -0.384905E-05 0.137E-02 0.46 1.0 T 4 -168.2083175 0.255576E-06 0.776E-03 0.46 1.3 T 5 -168.2083181 -0.623372E-06 0.296E-03 0.46 3.4 T 6 -168.2083182 -0.648469E-07 0.115E-03 0.46 8.9 T 7 -168.2083182 -0.477658E-08 0.638E-04 0.46 16.0 T 8 -168.2083182 -0.343022E-08 0.329E-04 0.46 31.0 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.030 sec * total energy : -166.2817437 Eh change -0.6061839E-04 Eh gradient norm : 0.0039895 Eh/α predicted -0.6556202E-04 ( 8.16%) displ. norm : 0.0876922 α lambda -0.6273481E-04 maximum displ.: 0.0449453 α in ANC's #10, #2, #3, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -168.2078164 -0.168208E+03 0.165E-02 0.46 0.0 T 2 -168.2078162 0.207721E-06 0.154E-02 0.46 1.0 T 3 -168.2078173 -0.106042E-05 0.898E-03 0.46 1.1 T 4 -168.2078174 -0.140357E-06 0.607E-03 0.46 1.7 T 5 -168.2078176 -0.154947E-06 0.115E-03 0.46 8.8 T 6 -168.2078176 -0.121771E-07 0.689E-04 0.46 14.8 T 7 -168.2078176 0.633548E-09 0.502E-04 0.46 20.3 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.030 sec * total energy : -166.2817933 Eh change -0.4961138E-04 Eh gradient norm : 0.0034927 Eh/α predicted -0.3160897E-04 ( -36.29%) displ. norm : 0.2102758 α lambda -0.1167997E-03 maximum displ.: 0.1083204 α in ANC's #10, #2, #3, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -168.2060653 -0.168206E+03 0.349E-02 0.46 0.0 T 2 -168.2060602 0.511002E-05 0.411E-02 0.46 1.0 T 3 -168.2060728 -0.126582E-04 0.166E-02 0.46 1.0 T 4 -168.2060710 0.184078E-05 0.787E-03 0.46 1.3 T 5 -168.2060735 -0.250928E-05 0.284E-03 0.46 3.6 T 6 -168.2060736 -0.842095E-07 0.171E-03 0.46 6.0 T 7 -168.2060736 -0.511326E-08 0.961E-04 0.46 10.6 T 8 -168.2060736 -0.946727E-08 0.513E-04 0.46 19.9 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.029 sec * total energy : -166.2818758 Eh change -0.8243693E-04 Eh gradient norm : 0.0035960 Eh/α predicted -0.6098718E-04 ( -26.02%) displ. norm : 0.2178404 α lambda -0.8455256E-04 maximum displ.: 0.1118036 α in ANC's #10, #2, #3, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -168.2050589 -0.168205E+03 0.346E-02 0.46 0.0 T 2 -168.2050547 0.424510E-05 0.421E-02 0.46 1.0 T 3 -168.2050664 -0.117365E-04 0.161E-02 0.46 1.0 T 4 -168.2050641 0.227324E-05 0.800E-03 0.46 1.3 T 5 -168.2050669 -0.279507E-05 0.307E-03 0.46 3.3 T 6 -168.2050670 -0.803803E-07 0.153E-03 0.46 6.7 T 7 -168.2050670 -0.478681E-08 0.102E-03 0.46 10.0 T 8 -168.2050670 -0.178183E-07 0.517E-04 0.46 19.7 T 9 -168.2050670 -0.571669E-08 0.227E-04 0.46 45.0 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.029 sec * total energy : -166.2819389 Eh change -0.6311745E-04 Eh gradient norm : 0.0047409 Eh/α predicted -0.4428444E-04 ( -29.84%) displ. norm : 0.2506072 α lambda -0.1021867E-03 maximum displ.: 0.1236384 α in ANC's #10, #2, #3, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -168.2049287 -0.168205E+03 0.395E-02 0.46 0.0 T 2 -168.2049228 0.592090E-05 0.493E-02 0.45 1.0 T 3 -168.2049394 -0.166330E-04 0.173E-02 0.46 1.0 T 4 -168.2049368 0.254228E-05 0.897E-03 0.46 1.1 T 5 -168.2049400 -0.310687E-05 0.282E-03 0.46 3.6 T 6 -168.2049401 -0.100037E-06 0.135E-03 0.46 7.5 T 7 -168.2049401 -0.175052E-07 0.110E-03 0.46 9.2 T 8 -168.2049401 -0.204681E-07 0.536E-04 0.46 19.0 T 9 -168.2049401 -0.368073E-08 0.237E-04 0.46 43.1 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.030 sec * total energy : -166.2820141 Eh change -0.7517967E-04 Eh gradient norm : 0.0050227 Eh/α predicted -0.5430301E-04 ( -27.77%) displ. norm : 0.2279194 α lambda -0.1067082E-03 maximum displ.: 0.0998248 α in ANC's #10, #2, #3, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -168.2062307 -0.168206E+03 0.325E-02 0.46 0.0 T 2 -168.2062307 -0.460699E-08 0.346E-02 0.45 1.0 T 3 -168.2062360 -0.524842E-05 0.172E-02 0.46 1.0 T 4 -168.2062350 0.101634E-05 0.848E-03 0.46 1.2 T 5 -168.2062366 -0.163807E-05 0.304E-03 0.46 3.4 T 6 -168.2062367 -0.726418E-07 0.148E-03 0.46 6.9 T 7 -168.2062367 -0.120255E-07 0.901E-04 0.46 11.3 T 8 -168.2062367 -0.361868E-08 0.422E-04 0.46 24.2 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.029 sec * total energy : -166.2820924 Eh change -0.7830941E-04 Eh gradient norm : 0.0039888 Eh/α predicted -0.5612638E-04 ( -28.33%) displ. norm : 0.2366555 α lambda -0.8464226E-04 maximum displ.: 0.0960713 α in ANC's #2, #10, #3, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -168.2071370 -0.168207E+03 0.320E-02 0.46 0.0 T 2 -168.2071367 0.291096E-06 0.293E-02 0.45 1.0 T 3 -168.2071424 -0.576331E-05 0.187E-02 0.46 1.0 T 4 -168.2071422 0.223684E-06 0.675E-03 0.46 1.5 T 5 -168.2071439 -0.166899E-05 0.226E-03 0.45 4.5 T 6 -168.2071440 -0.626239E-07 0.120E-03 0.45 8.5 T 7 -168.2071440 -0.198328E-07 0.787E-04 0.45 13.0 T 8 -168.2071440 -0.908929E-08 0.405E-04 0.45 25.2 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.030 sec * total energy : -166.2821532 Eh change -0.6080641E-04 Eh gradient norm : 0.0034178 Eh/α predicted -0.4469198E-04 ( -26.50%) displ. norm : 0.1611744 α lambda -0.6505767E-04 maximum displ.: 0.0669564 α in ANC's #2, #3, #11, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -168.2088023 -0.168209E+03 0.219E-02 0.46 0.0 T 2 -168.2087970 0.530990E-05 0.231E-02 0.45 1.0 T 3 -168.2088091 -0.120843E-04 0.133E-02 0.46 1.0 T 4 -168.2088077 0.133087E-05 0.882E-03 0.46 1.2 T 5 -168.2088099 -0.217713E-05 0.304E-03 0.46 3.4 T 6 -168.2088100 -0.947381E-07 0.165E-03 0.45 6.2 T 7 -168.2088100 -0.234582E-07 0.612E-04 0.46 16.7 T 8 -168.2088100 -0.422111E-08 0.360E-04 0.46 28.3 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.030 sec * total energy : -166.2821933 Eh change -0.4009148E-04 Eh gradient norm : 0.0026314 Eh/α predicted -0.3337506E-04 ( -16.75%) displ. norm : 0.2921470 α lambda -0.6110453E-04 maximum displ.: 0.1250407 α in ANC's #2, #3, #10, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -168.2070564 -0.168207E+03 0.439E-02 0.45 0.0 T 2 -168.2070309 0.255635E-04 0.576E-02 0.45 1.0 T 3 -168.2070838 -0.529335E-04 0.202E-02 0.45 1.0 T 4 -168.2070758 0.801686E-05 0.160E-02 0.45 1.0 T 5 -168.2070846 -0.886597E-05 0.590E-03 0.45 1.7 T 6 -168.2070850 -0.357861E-06 0.238E-03 0.45 4.3 T 7 -168.2070850 -0.103489E-07 0.118E-03 0.45 8.7 T 8 -168.2070850 -0.202332E-07 0.671E-04 0.45 15.2 T 9 -168.2070850 -0.483885E-08 0.322E-04 0.45 31.7 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.030 sec * total energy : -166.2822078 Eh change -0.1449837E-04 Eh gradient norm : 0.0054229 Eh/α predicted -0.3316047E-04 ( 128.72%) displ. norm : 0.0765513 α lambda -0.5859264E-04 maximum displ.: 0.0490648 α in ANC's #10, #5, #7, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -168.2082171 -0.168208E+03 0.209E-02 0.45 0.0 T 2 -168.2081980 0.191426E-04 0.382E-02 0.45 1.0 T 3 -168.2082347 -0.366988E-04 0.809E-03 0.45 1.3 T 4 -168.2082349 -0.204753E-06 0.622E-03 0.45 1.6 T 5 -168.2082357 -0.858795E-06 0.353E-03 0.45 2.9 T 6 -168.2082357 0.168046E-07 0.224E-03 0.45 4.5 T 7 -168.2082359 -0.132599E-06 0.573E-04 0.45 17.8 T 8 -168.2082359 -0.443114E-08 0.235E-04 0.45 43.5 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.030 sec * total energy : -166.2822442 Eh change -0.3639969E-04 Eh gradient norm : 0.0019324 Eh/α predicted -0.2946864E-04 ( -19.04%) displ. norm : 0.1477050 α lambda -0.2616107E-04 maximum displ.: 0.0777053 α in ANC's #11, #2, #3, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -168.2084008 -0.168208E+03 0.224E-02 0.45 0.0 T 2 -168.2083988 0.202651E-05 0.206E-02 0.45 1.0 T 3 -168.2084048 -0.596769E-05 0.114E-02 0.45 1.0 T 4 -168.2084054 -0.603649E-06 0.617E-03 0.45 1.7 T 5 -168.2084058 -0.383543E-06 0.194E-03 0.45 5.3 T 6 -168.2084058 -0.685345E-07 0.793E-04 0.45 12.9 T 7 -168.2084058 -0.153793E-07 0.502E-04 0.45 20.3 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.029 sec * total energy : -166.2822699 Eh change -0.2573272E-04 Eh gradient norm : 0.0020713 Eh/α predicted -0.1321100E-04 ( -48.66%) displ. norm : 0.1136231 α lambda -0.2035004E-04 maximum displ.: 0.0556572 α in ANC's #11, #2, #3, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -168.2082667 -0.168208E+03 0.157E-02 0.45 0.0 T 2 -168.2082652 0.147987E-05 0.178E-02 0.45 1.0 T 3 -168.2082683 -0.314032E-05 0.818E-03 0.45 1.2 T 4 -168.2082678 0.505920E-06 0.608E-03 0.45 1.7 T 5 -168.2082685 -0.686265E-06 0.152E-03 0.45 6.7 T 6 -168.2082685 -0.345527E-07 0.578E-04 0.45 17.6 T 7 -168.2082685 -0.388496E-09 0.465E-04 0.45 22.0 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.030 sec * total energy : -166.2822866 Eh change -0.1666236E-04 Eh gradient norm : 0.0013247 Eh/α predicted -0.1030748E-04 ( -38.14%) displ. norm : 0.2177188 α lambda -0.2408938E-04 maximum displ.: 0.1116135 α in ANC's #11, #2, #3, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -168.2081383 -0.168208E+03 0.320E-02 0.45 0.0 T 2 -168.2081333 0.497871E-05 0.364E-02 0.45 1.0 T 3 -168.2081434 -0.100753E-04 0.160E-02 0.45 1.0 T 4 -168.2081421 0.127888E-05 0.124E-02 0.45 1.0 T 5 -168.2081440 -0.186212E-05 0.248E-03 0.45 4.1 T 6 -168.2081441 -0.115512E-06 0.111E-03 0.45 9.2 T 7 -168.2081441 -0.788671E-08 0.831E-04 0.45 12.3 T 8 -168.2081441 -0.471888E-08 0.247E-04 0.45 41.3 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.030 sec * total energy : -166.2823068 Eh change -0.2025039E-04 Eh gradient norm : 0.0018961 Eh/α predicted -0.1229921E-04 ( -39.26%) displ. norm : 0.0853825 α lambda -0.9065142E-05 maximum displ.: 0.0454190 α in ANC's #11, #2, #3, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -168.2083680 -0.168208E+03 0.112E-02 0.45 0.0 T 2 -168.2083680 -0.169770E-07 0.803E-03 0.45 1.3 T 3 -168.2083680 0.582213E-07 0.776E-03 0.45 1.3 T 4 -168.2083685 -0.466834E-06 0.276E-03 0.45 3.7 T 5 -168.2083685 -0.916427E-07 0.812E-04 0.45 12.6 T 6 -168.2083686 -0.172223E-07 0.399E-04 0.45 25.6 T SCC iter. ... 0 min, 0.050 sec gradient ... 0 min, 0.030 sec * total energy : -166.2823168 Eh change -0.9987982E-05 Eh gradient norm : 0.0013381 Eh/α predicted -0.4548622E-05 ( -54.46%) displ. norm : 0.1444347 α lambda -0.1251467E-04 maximum displ.: 0.0695215 α in ANC's #11, #2, #3, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -168.2081614 -0.168208E+03 0.209E-02 0.45 0.0 T 2 -168.2081613 0.134643E-06 0.179E-02 0.45 1.0 T 3 -168.2081622 -0.972887E-06 0.115E-02 0.45 1.0 T 4 -168.2081622 0.384148E-09 0.702E-03 0.45 1.5 T 5 -168.2081626 -0.361965E-06 0.107E-03 0.45 9.5 T 6 -168.2081626 -0.192564E-07 0.750E-04 0.45 13.6 T 7 -168.2081626 -0.387877E-08 0.428E-04 0.45 23.9 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.030 sec * total energy : -166.2823260 Eh change -0.9141134E-05 Eh gradient norm : 0.0010416 Eh/α predicted -0.6319523E-05 ( -30.87%) displ. norm : 0.0447369 α lambda -0.4232504E-05 maximum displ.: 0.0210960 α in ANC's #6, #2, #3, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -168.2081762 -0.168208E+03 0.734E-03 0.45 0.0 T 2 -168.2081761 0.630752E-07 0.667E-03 0.45 1.5 T 3 -168.2081764 -0.209306E-06 0.398E-03 0.45 2.6 T 4 -168.2081764 -0.225719E-07 0.218E-03 0.45 4.7 T 5 -168.2081764 -0.339047E-07 0.451E-04 0.45 22.7 T 6 -168.2081764 -0.256941E-08 0.183E-04 0.45 55.8 T SCC iter. ... 0 min, 0.050 sec gradient ... 0 min, 0.030 sec * total energy : -166.2823300 Eh change -0.4078888E-05 Eh gradient norm : 0.0006362 Eh/α predicted -0.2121504E-05 ( -47.99%) displ. norm : 0.0543830 α lambda -0.4141653E-05 maximum displ.: 0.0287564 α in ANC's #6, #2, #8, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 38 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0350980 Eh -22.0243 kcal/mol total RMSD : 0.8469317 a0 0.4482 Å total power (kW/mol): -2.4249945 (step) -20.8730 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 4.415 sec optimizer setup ... 0 min, 0.001 sec ( 0.020%) model hessian ... 0 min, 0.172 sec ( 3.899%) ANC generation ... 0 min, 0.013 sec ( 0.291%) coordinate transformation ... 0 min, 0.002 sec ( 0.055%) single point calculation ... 0 min, 4.162 sec ( 94.282%) optimization log ... 0 min, 0.012 sec ( 0.275%) hessian update ... 0 min, 0.002 sec ( 0.039%) rational function ... 0 min, 0.010 sec ( 0.215%) ================ final structure: ================ 96 xtb: 6.5.1 (b24c23e) N -1.54729140268709 1.01045152619998 5.32662369907115 Mo -2.57307446670700 2.62973261678792 5.84759955960888 N -3.95438602047869 1.59199310811975 6.69192292566130 C -3.70730392445756 1.03781096536328 8.00251324878681 C -2.22090703278494 0.70969222243927 8.09210420135130 N -1.44006907954248 1.87273020654916 7.61676985426910 C -0.10877314417706 1.43841399581038 7.17035927956358 C -0.28990891519211 0.60546870329562 5.90246047894479 C -1.29651556334435 2.84204477850335 8.72615993928633 C -1.53484885304451 4.22627362813550 8.14080468144241 N -2.63054212764164 4.03472223333864 7.22877227704870 H 0.54626424141068 0.78747744315400 5.20778662715329 H -0.28693455656798 -0.47307742068743 6.13377831577198 H 0.47168224832379 2.33690710643008 6.94821824736639 H 0.39535601156046 0.86461028603567 7.95788393550869 H -1.77507498581221 4.94511690211888 8.93260066230189 H -0.63819679111593 4.58477847018035 7.60463175302848 H -2.07661065894343 2.65264496482813 9.46616106768249 H -0.31951271919113 2.74535870755437 9.20803549200174 H -4.29119915798308 0.11775799206098 8.16789491737278 H -3.99803632754069 1.75551943330338 8.78630544472616 H -2.02423896326115 -0.14433938511831 7.44328119873695 H -1.92676358663651 0.44559489449583 9.11397927783249 C -5.65712590879416 -2.23456206217319 -1.72748582257117 C -5.72322657593644 -0.81027760579235 -1.26823186933856 O -6.39251528251108 0.02078595742949 -1.85473195513403 C -4.95937043156007 -0.42571794972303 -0.04888816608344 C -5.29760099282578 0.78864545827675 0.53521217695522 C -4.68021791803233 1.27449167644956 1.68180829581459 O -5.08388400537445 2.45899895931551 2.16099436911824 C -3.65886858192900 0.49868092434929 2.28698783445794 C -3.01191832673140 0.95259069937210 3.49599396728567 O -3.34434391547340 2.02847308272099 4.05247509231357 C -1.91279238753211 0.21913456642623 4.18798763429295 C -3.30511757829812 -0.71898007992442 1.68125808315730 C -3.92753760885437 -1.19162283143177 0.54092094775133 O -3.54517598614810 -2.36357555721240 -0.01276881437911 C -9.72212069703295 8.81522741608341 5.50499108628614 C -9.21135078012660 7.73107569418268 4.60277869340761 O -9.84324450123977 7.41160565070437 3.59567408488301 C -7.95102818057791 7.06153144229701 4.95072182900352 C -7.22345930140367 7.40147972428313 6.09546635587024 C -6.05720341436208 6.75030741102351 6.45161879921487 O -5.37816979234518 7.09513046647993 7.56792325246890 C -5.57364774997524 5.69607390080489 5.64005073866840 C -4.40783060875653 4.89555835540299 5.97436511109739 O -4.07913602267778 3.93400987908417 5.25115345226844 C -3.57070766324340 5.10720164036098 7.18091898129103 C -6.28437887956180 5.37205184646549 4.48117992084928 C -7.45347798815333 6.02625302069793 4.12209909646963 O -8.08001141111744 5.63156037744476 3.00561507854495 C -11.15314497497745 4.31435093800273 2.89363289978991 C -11.07349026555138 4.32973776111011 4.39983916975811 O -11.93397359920745 4.85347478801447 5.07844576107348 C -9.85861034738913 3.74715575900120 5.03709001613477 C -9.39377320043315 4.40021938282768 6.17137953487265 C -8.22526815925630 4.02251241909509 6.82242725679405 O -7.84026204109918 4.73305718534600 7.89385540893091 C -7.48386441582204 2.92749790580962 6.32054270461051 C -6.19176571908342 2.59336466527770 6.93493011059479 O -5.78910718688635 3.18616673062304 7.93363470613633 C -5.32901069895092 1.51835515160245 6.29089131225202 C -7.99364707617665 2.23289314645130 5.22220900119082 C -9.15956725102259 2.61498930820867 4.57660172099492 O -9.56699404987704 1.82556134709417 3.55889585983696 H -4.66192302479486 -2.44218364864056 -2.11529774280664 H -6.39107724729532 -2.39487474131987 -2.51375769403578 H -5.83620043063861 -2.91399665272158 -0.89856929781932 H -6.07758750009956 1.37808738780101 0.07738168382202 H -4.55389670046734 2.68237345197479 2.95835339161044 H -2.26212317476640 -0.78514441721620 4.48830549159476 H -1.06266533600926 0.08000708211175 3.49926500429302 H -2.52042197244828 -1.31369261049676 2.12381908674393 H -2.81350497937543 -2.74775711893040 0.49083919409360 H -9.89493058327060 8.42245619753912 6.50446102409169 H -9.00271125633349 9.62877952327328 5.56519305329841 H -10.65982060653527 9.19429405652348 5.10543371727568 H -7.58692841337389 8.18817442319081 6.73811138899350 H -5.85816553023855 7.78673883772243 8.04624370501461 H -3.09096624894720 6.09863480667835 7.12482483569277 H -4.21728223200446 5.12667891796298 8.07429370667248 H -5.93098169431125 4.57592533644826 3.84505921723041 H -8.88423542257361 6.19860519711270 2.90246447037674 H -10.18876656352466 4.13622438067748 2.42657466774963 H -11.88479618489312 3.57326845891023 2.56915266223857 H -11.53433668085433 5.28318002377415 2.57264376475712 H -9.95411176009069 5.23951954374007 6.55360779295799 H -6.99769047487689 4.32958615650593 8.22319319017376 H -5.39115981640263 1.63065643681968 5.20487735547675 H -5.78534445844646 0.54903415199582 6.56474175515940 H -7.49726796991129 1.35907187611767 4.83513419192666 H -10.38145187082708 2.15634273634316 3.15961364703940 N -1.38004704551187 3.64833694955375 4.92625796892695 N -0.66115985857211 4.33299483450792 4.14381606386008 H -0.15179153401954 3.90128005298932 3.36573275043515 H -0.68488417646541 5.35764343828925 4.15180715168288 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9864 N1-C8=1.4410 N1-C34=1.4340 Mo2-N1=1.9864 Mo2-N3=1.9230 Mo2-N6=2.2331 Mo2-N11=1.9710 Mo2-O33=2.0442 Mo2-O47=2.0797 Mo2-N93=1.8193 N3-Mo2=1.9230 N3-C4=1.4442 N3-C62=1.4338 C4-N3=1.4442 C4-C5=1.5248 C4-H20=1.1022 C4-H21=1.1018 C5-C4=1.5248 C5-N6=1.4793 C5-H22=1.0904 C5-H23=1.0957 N6-Mo2=2.2331 N6-C5=1.4793 N6-C7=1.4698 N6-C9=1.4802 C7-N6=1.4698 C7-C8=1.5278 C7-H14=1.0925 C7-H15=1.0971 C8-N1=1.4410 C8-C7=1.5278 C8-H12=1.1022 C8-H13=1.1031 C9-N6=1.4802 C9-C10=1.5217 C9-H18=1.0918 C9-H19=1.0937 C10-C9=1.5217 C10-N11=1.4384 C10-H16=1.0961 C10-H17=1.1045 N11-Mo2=1.9710 N11-C10=1.4384 N11-C48=1.4270 H12-C8=1.1022 H13-C8=1.1031 H14-C7=1.0925 H15-C7=1.0971 H16-C10=1.0961 H17-C10=1.1045 H18-C9=1.0918 H19-C9=1.0937 H20-C4=1.1022 H21-C4=1.1018 H22-C5=1.0904 H23-C5=1.0957 C24-C25=1.4980 C24-H66=1.0881 C24-H67=1.0875 C24-H68=1.0866 C25-C24=1.4980 C25-O26=1.2176 C25-C27=1.4893 O26-C25=1.2176 C27-C25=1.4893 C27-C28=1.3893 C27-C36=1.4139 C28-C27=1.3893 C28-C29=1.3899 C28-H69=1.0796 C29-C28=1.3899 C29-O30=1.3400 C29-C31=1.4182 O30-C29=1.3400 O30-H70=0.9831 C31-C29=1.4182 C31-C32=1.4444 C31-C35=1.4053 C32-C31=1.4444 C32-O33=1.2561 C32-C34=1.4916 O33-Mo2=2.0442 O33-C32=1.2561 C34-N1=1.4340 C34-C32=1.4916 C34-H71=1.1049 C34-H72=1.1029 C35-C31=1.4053 C35-C36=1.3824 C35-H73=1.0795 C36-C27=1.4139 C36-C35=1.3824 C36-O37=1.3514 O37-C36=1.3514 O37-H74=0.9678 C38-C39=1.5001 C38-H75=1.0877 C38-H76=1.0877 C38-H77=1.0875 C39-C38=1.5001 C39-O40=1.2311 C39-C41=1.4689 O40-C39=1.2311 C41-C39=1.4689 C41-C42=1.3983 C41-C50=1.4163 C42-C41=1.3983 C42-C43=1.3824 C42-H78=1.0789 C43-C42=1.3824 C43-O44=1.3513 C43-C45=1.4156 O44-C43=1.3513 O44-H79=0.9683 C45-C43=1.4156 C45-C46=1.4532 C45-C49=1.3975 C46-C45=1.4532 C46-O47=1.2473 C46-C48=1.4837 O47-Mo2=2.0797 O47-C46=1.2473 C48-N11=1.4270 C48-C46=1.4837 C48-H80=1.1028 C48-H81=1.1030 C49-C45=1.3975 C49-C50=1.3870 C49-H82=1.0786 C50-C41=1.4163 C50-C49=1.3870 C50-O51=1.3397 O51-C50=1.3397 O51-H83=0.9894 C52-C53=1.5084 C52-H84=1.0862 C52-H85=1.0908 C52-H86=1.0895 C53-C52=1.5084 C53-O54=1.2146 C53-C55=1.4904 O54-C53=1.2146 C55-C53=1.4904 C55-C56=1.3889 C55-C64=1.4080 C56-C55=1.3889 C56-C57=1.3899 C56-H87=1.0791 C57-C56=1.3899 C57-O58=1.3420 C57-C59=1.4144 O58-C57=1.3420 O58-H88=0.9905 C59-C57=1.4144 C59-C60=1.4692 C59-C63=1.3960 C60-C59=1.4692 C60-O61=1.2292 C60-C62=1.5214 O61-C60=1.2292 C62-N3=1.4338 C62-C60=1.5214 C62-H89=1.0936 C62-H90=1.1058 C63-C59=1.3960 C63-C64=1.3864 C63-H91=1.0769 C64-C55=1.4080 C64-C63=1.3864 C64-O65=1.3509 O65-C64=1.3509 O65-H92=0.9655 H66-C24=1.0881 H67-C24=1.0875 H68-C24=1.0866 H69-C28=1.0796 H70-O30=0.9831 H71-C34=1.1049 H72-C34=1.1029 H73-C35=1.0795 H74-O37=0.9678 H75-C38=1.0877 H76-C38=1.0877 H77-C38=1.0875 H78-C42=1.0789 H79-O44=0.9683 H80-C48=1.1028 H81-C48=1.1030 H82-C49=1.0786 H83-O51=0.9894 H84-C52=1.0862 H85-C52=1.0908 H86-C52=1.0895 H87-C56=1.0791 H88-O58=0.9905 H89-C62=1.0936 H90-C62=1.1058 H91-C63=1.0769 H92-O65=0.9655 N93-Mo2=1.8193 N93-N94=1.2640 N94-N93=1.2640 N94-H95=1.0253 N94-H96=1.0250 H95-N94=1.0253 H96-N94=1.0250 C H Rav=1.0924 sigma=0.0088 Rmin=1.0769 Rmax=1.1058 33 C C Rav=1.4416 sigma=0.0506 Rmin=1.3824 Rmax=1.5278 33 N H Rav=1.0251 sigma=0.0002 Rmin=1.0250 Rmax=1.0253 2 N C Rav=1.4498 sigma=0.0196 Rmin=1.4270 Rmax=1.4802 9 N N Rav=1.2640 sigma=0.0000 Rmin=1.2640 Rmax=1.2640 1 O H Rav=0.9774 sigma=0.0106 Rmin=0.9655 Rmax=0.9905 6 O C Rav=1.2893 sigma=0.0577 Rmin=1.2146 Rmax=1.3514 12 Mo N Rav=1.9865 sigma=0.1364 Rmin=1.8193 Rmax=2.2331 5 Mo O Rav=2.0620 sigma=0.0177 Rmin=2.0442 Rmax=2.0797 2 selected bond angles (degree) -------------------- C8-N1-Mo2=125.09 C34-N1-Mo2=121.77 C34-N1-C8=112.62 N3-Mo2-N1= 92.65 N6-Mo2-N1= 70.70 N6-Mo2-N3= 80.42 N11-Mo2-N1=141.25 N11-Mo2-N3= 93.21 N11-Mo2-N6= 72.62 O33-Mo2-N1= 74.02 O33-Mo2-N3= 87.47 O33-Mo2-N6=141.95 O33-Mo2-N11=144.49 O47-Mo2-N1=144.10 O47-Mo2-N3= 86.80 O47-Mo2-N6=143.83 O47-Mo2-N11= 74.50 O47-Mo2-O33= 70.09 N93-Mo2-N1= 89.14 N93-Mo2-N3=174.60 N93-Mo2-N6=104.97 N93-Mo2-N11= 88.56 N93-Mo2-O33= 88.13 N93-Mo2-O47= 88.77 C4-N3-Mo2=118.86 C62-N3-Mo2=126.41 C62-N3-C4=113.46 C5-C4-N3=107.62 H20-C4-N3=111.46 H20-C4-C5=109.15 H21-C4-N3=110.51 H21-C4-C5=110.83 H21-C4-H20=107.29 N6-C5-C4=109.06 H22-C5-C4=108.02 H22-C5-N6=109.23 H23-C5-C4=111.61 H23-C5-N6=110.33 H23-C5-H22=108.53 C5-N6-Mo2=104.67 C7-N6-Mo2=108.61 C7-N6-C5=110.08 C9-N6-Mo2=114.90 C9-N6-C5=108.98 C9-N6-C7=109.47 C8-C7-N6=107.80 H14-C7-N6=107.46 H14-C7-C8=110.04 H15-C7-N6=110.66 H15-C7-C8=111.41 H15-C7-H14=109.39 C7-C8-N1=106.37 H12-C8-N1=111.33 H12-C8-C7=110.06 H13-C8-N1=111.16 H13-C8-C7=111.02 H13-C8-H12=106.95 C10-C9-N6=106.99 H18-C9-N6=108.97 H18-C9-C10=107.86 H19-C9-N6=111.04 H19-C9-C10=112.94 H19-C9-H18=108.92 N11-C10-C9=104.01 H16-C10-C9=110.67 H16-C10-N11=112.24 H17-C10-C9=110.78 H17-C10-N11=110.72 H17-C10-H16=108.40 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=250.48 N3-Mo2-N1-C34= 79.38 N6-Mo2-N1-C8=329.37 N6-Mo2-N1-C34=158.27 N11-Mo2-N1-C8=348.95 N11-Mo2-N1-C34=177.85 O33-Mo2-N1-C8=163.88 O33-Mo2-N1-C34=352.77 O47-Mo2-N1-C8=162.28 O47-Mo2-N1-C34=351.18 N93-Mo2-N1-C8= 75.57 N93-Mo2-N1-C34=264.47 C4-N3-Mo2-N1= 77.76 C4-N3-Mo2-N6= 7.85 C4-N3-Mo2-N11=296.08 C4-N3-Mo2-O33=151.63 C4-N3-Mo2-O47=221.81 C4-N3-Mo2-N93=186.99 C62-N3-Mo2-N1=244.00 C62-N3-Mo2-N6=174.08 C62-N3-Mo2-N11=102.31 C62-N3-Mo2-O33=317.86 C62-N3-Mo2-O47= 28.05 C62-N3-Mo2-N93=353.22 C5-C4-N3-Mo2=327.55 C5-C4-N3-C62=159.59 H20-C4-N3-Mo2=207.90 H20-C4-N3-C62= 39.95 H21-C4-N3-Mo2= 88.69 H21-C4-N3-C62=280.74 N6-C5-C4-N3= 48.09 N6-C5-C4-H20=169.19 N6-C5-C4-H21=287.14 H22-C5-C4-N3=289.48 H22-C5-C4-H20= 50.58 H22-C5-C4-H21=168.53 H23-C5-C4-N3=170.25 H23-C5-C4-H20=291.35 H23-C5-C4-H21= 49.30 C5-N6-Mo2-N1=282.67 C5-N6-Mo2-N3= 18.92 C5-N6-Mo2-N11=115.37 C5-N6-Mo2-O33=305.66 C5-N6-Mo2-O47= 89.85 C5-N6-Mo2-N93=199.00 C7-N6-Mo2-N1= 40.24 C7-N6-Mo2-N3=136.48 C7-N6-Mo2-N11=232.93 C7-N6-Mo2-O33= 63.23 C7-N6-Mo2-O47=207.41 C7-N6-Mo2-N93=316.56 C9-N6-Mo2-N1=163.19 C9-N6-Mo2-N3=259.43 C9-N6-Mo2-N11=355.89 C9-N6-Mo2-O33=186.18 C9-N6-Mo2-O47=330.37 C9-N6-Mo2-N93= 79.52 Mo2-N6-C5-C4=319.64 Mo2-N6-C5-H22= 77.49 Mo2-N6-C5-H23=196.71 C7-N6-C5-C4=203.09 C7-N6-C5-H22=320.94 C7-N6-C5-H23= 80.16 C9-N6-C5-C4= 83.03 C9-N6-C5-H22=200.88 C9-N6-C5-H23=320.10 C8-C7-N6-Mo2=314.32 C8-C7-N6-C5= 68.37 C8-C7-N6-C9=188.15 H14-C7-N6-Mo2= 72.89 H14-C7-N6-C5=186.94 H14-C7-N6-C9=306.71 H15-C7-N6-Mo2=192.26 H15-C7-N6-C5=306.31 H15-C7-N6-C9= 66.08 C7-C8-N1-Mo2= 13.65 C7-C8-N1-C34=185.46 H12-C8-N1-Mo2=253.74 H12-C8-N1-C34= 65.55 H13-C8-N1-Mo2=134.62 H13-C8-N1-C34=306.43 N1-C8-C7-N6= 23.43 N1-C8-C7-H14=266.52 N1-C8-C7-H15=145.02 H12-C8-C7-N6=144.15 H12-C8-C7-H14= 27.24 H12-C8-C7-H15=265.74 H13-C8-C7-N6=262.37 H13-C8-C7-H14=145.47 H13-C8-C7-H15= 23.96 C10-C9-N6-Mo2=340.09 C10-C9-N6-C5=223.03 C10-C9-N6-C7=102.58 H18-C9-N6-Mo2= 96.45 H18-C9-N6-C5=339.39 H18-C9-N6-C7=218.95 H19-C9-N6-Mo2=216.43 H19-C9-N6-C5= 99.37 H19-C9-N6-C7=338.92 N11-C10-C9-N6= 40.36 N11-C10-C9-H18=283.26 N11-C10-C9-H19=162.84 H16-C10-C9-N6=161.09 H16-C10-C9-H18= 43.99 H16-C10-C9-H19=283.57 H17-C10-C9-N6=281.37 H17-C10-C9-H18=164.27 H17-C10-C9-H19= 43.84 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 267 : : # atomic orbitals 266 : : # shells 152 : : # electrons 292 : : 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 -168.2081764 -0.168208E+03 0.203E-04 0.45 0.0 T 2 -168.2081764 0.741977E-09 0.425E-04 0.45 24.0 T 3 -168.2081764 -0.999108E-09 0.417E-05 0.45 244.5 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7696568 -20.9434 ... ... ... ... 140 2.0000 -0.4077237 -11.0947 141 2.0000 -0.4045546 -11.0085 142 2.0000 -0.3991140 -10.8604 143 2.0000 -0.3753906 -10.2149 144 2.0000 -0.3595452 -9.7837 145 2.0000 -0.3585232 -9.7559 146 1.9997 -0.3469915 -9.4421 (HOMO) 147 0.0003 -0.3303701 -8.9898 (LUMO) 148 0.0000 -0.3277829 -8.9194 149 -0.3200063 -8.7078 150 -0.2827490 -7.6940 151 -0.2744355 -7.4678 ... ... ... 266 1.6012038 43.5710 ------------------------------------------------------------- HL-Gap 0.0166214 Eh 0.4523 eV Fermi-level -0.3387110 Eh -9.2168 eV SCC (total) 0 d, 0 h, 0 min, 0.066 sec SCC setup ... 0 min, 0.002 sec ( 2.429%) Dispersion ... 0 min, 0.001 sec ( 2.081%) classical contributions ... 0 min, 0.000 sec ( 0.182%) integral evaluation ... 0 min, 0.007 sec ( 10.559%) iterations ... 0 min, 0.025 sec ( 38.471%) molecular gradient ... 0 min, 0.030 sec ( 44.934%) printout ... 0 min, 0.001 sec ( 1.303%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -166.282330042291 Eh :: :: total w/o Gsasa/hb -166.242030358861 Eh :: :: gradient norm 0.000636024525 Eh/a0 :: :: HOMO-LUMO gap 0.452292502200 eV :: ::.................................................:: :: SCC energy -168.208176413284 Eh :: :: -> isotropic ES 0.393075171681 Eh :: :: -> anisotropic ES -0.000116654575 Eh :: :: -> anisotropic XC 0.046699531195 Eh :: :: -> dispersion -0.147123060003 Eh :: :: -> Gsolv -0.105559390866 Eh :: :: -> Gelec -0.065259707436 Eh :: :: -> Gsasa -0.044823563302 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.920015945128 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00064 estimated CPU time 41.53 min estimated wall time 3.46 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 10.44 15.55 19.67 21.12 23.71 25.63 eigval : 29.91 38.78 44.41 49.47 50.63 53.97 eigval : 59.30 61.37 70.81 73.24 85.42 90.43 eigval : 91.60 105.06 109.10 120.47 125.38 130.86 eigval : 151.67 154.34 155.35 158.89 163.49 170.32 eigval : 176.86 180.35 182.24 188.01 189.96 196.59 eigval : 200.74 204.67 218.04 226.22 234.22 239.32 eigval : 246.42 247.95 256.35 281.28 284.79 294.80 eigval : 305.52 320.86 323.24 328.45 331.96 334.34 eigval : 342.27 353.67 358.71 364.65 371.01 373.55 eigval : 376.30 378.90 386.44 391.65 394.86 402.54 eigval : 403.21 407.69 413.33 423.62 430.96 434.75 eigval : 442.27 446.90 454.62 455.36 456.19 460.98 eigval : 464.21 465.86 468.95 476.20 483.34 484.61 eigval : 487.04 492.11 494.34 495.46 507.73 513.79 eigval : 544.19 546.81 548.12 549.66 570.92 580.68 eigval : 585.91 597.70 616.15 620.13 623.16 640.81 eigval : 642.93 645.66 649.70 656.96 658.22 683.96 eigval : 686.16 687.61 700.37 716.00 717.76 730.71 eigval : 743.00 774.65 779.52 787.38 801.58 823.38 eigval : 837.63 839.01 850.91 854.95 860.65 862.33 eigval : 871.04 872.02 874.28 879.96 884.28 896.71 eigval : 918.04 954.52 959.49 976.65 978.33 982.12 eigval : 984.03 990.06 991.45 1000.20 1009.95 1011.59 eigval : 1013.31 1040.79 1048.45 1050.06 1056.21 1062.12 eigval : 1072.97 1078.72 1091.51 1100.83 1109.03 1110.84 eigval : 1113.65 1117.40 1122.61 1126.02 1134.61 1135.61 eigval : 1138.99 1147.76 1158.28 1163.94 1168.64 1170.00 eigval : 1175.81 1186.81 1187.85 1190.52 1192.00 1198.86 eigval : 1201.79 1209.38 1213.47 1216.98 1220.84 1225.49 eigval : 1233.97 1234.67 1238.42 1243.16 1245.75 1248.68 eigval : 1254.37 1266.99 1285.36 1288.22 1290.62 1306.25 eigval : 1315.03 1319.61 1326.15 1330.00 1331.95 1336.50 eigval : 1341.57 1344.53 1345.96 1353.18 1355.79 1362.28 eigval : 1363.54 1365.35 1375.40 1392.68 1406.73 1409.16 eigval : 1412.07 1418.84 1432.50 1433.87 1440.08 1441.17 eigval : 1442.40 1442.87 1447.83 1451.12 1453.06 1454.43 eigval : 1457.27 1462.92 1467.60 1472.31 1479.93 1483.98 eigval : 1493.11 1500.77 1505.90 1525.32 1528.21 1531.10 eigval : 1582.45 1589.27 1601.03 1626.01 1633.74 1677.88 eigval : 1690.69 2783.53 2789.55 2797.51 2803.63 2807.96 eigval : 2821.18 2828.75 2845.10 2846.25 2855.72 2913.03 eigval : 2919.61 2926.50 2939.46 2948.94 2968.82 2978.57 eigval : 2990.83 2999.40 2999.85 3021.21 3026.16 3026.60 eigval : 3029.38 3030.56 3041.65 3049.62 3049.76 3052.64 eigval : 3092.91 3102.70 3105.33 3105.68 3111.13 3127.79 eigval : 3131.62 3150.74 3160.52 3464.61 3469.39 3501.45 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7696567 -20.9434 ... ... ... ... 134 2.0000 -0.4275397 -11.6339 135 2.0000 -0.4201389 -11.4326 136 2.0000 -0.4194050 -11.4126 137 2.0000 -0.4155869 -11.3087 138 2.0000 -0.4137829 -11.2596 139 2.0000 -0.4092351 -11.1359 140 2.0000 -0.4077237 -11.0947 141 2.0000 -0.4045546 -11.0085 142 2.0000 -0.3991140 -10.8604 143 2.0000 -0.3753906 -10.2149 144 2.0000 -0.3595452 -9.7837 145 2.0000 -0.3585232 -9.7559 146 1.9997 -0.3469914 -9.4421 (HOMO) 147 0.0003 -0.3303701 -8.9898 (LUMO) 148 0.0000 -0.3277830 -8.9194 149 -0.3200063 -8.7078 150 -0.2827490 -7.6940 151 -0.2744355 -7.4678 152 -0.2740452 -7.4572 153 -0.2493542 -6.7853 154 -0.2460815 -6.6962 155 -0.2428371 -6.6079 156 -0.2416027 -6.5743 157 -0.2297612 -6.2521 ... ... ... 266 1.6012039 43.5710 ------------------------------------------------------------- HL-Gap 0.0166214 Eh 0.4523 eV Fermi-level -0.3387110 Eh -9.2168 eV # Z covCN q C6AA α(0) 1 7 N 2.691 -0.286 27.378 7.771 2 42 Mo 6.743 0.676 353.161 38.652 3 7 N 2.679 -0.309 27.958 7.853 4 6 C 3.888 0.022 20.149 6.381 5 6 C 3.855 -0.019 20.872 6.498 6 7 N 3.530 -0.087 22.936 7.113 7 6 C 3.822 -0.020 20.917 6.508 8 6 C 3.802 0.009 20.431 6.435 9 6 C 3.795 -0.019 20.920 6.513 10 6 C 3.836 0.004 20.484 6.439 11 7 N 2.700 -0.267 26.897 7.703 12 1 H 0.923 0.059 2.207 2.323 13 1 H 0.923 0.051 2.304 2.374 14 1 H 0.924 0.094 1.837 2.120 15 1 H 0.924 0.080 1.975 2.198 16 1 H 0.924 0.066 2.125 2.280 17 1 H 0.923 0.061 2.190 2.315 18 1 H 0.924 0.090 1.877 2.142 19 1 H 0.924 0.081 1.964 2.192 20 1 H 0.923 0.032 2.562 2.503 21 1 H 0.923 0.054 2.267 2.355 22 1 H 0.924 0.091 1.867 2.137 23 1 H 0.924 0.071 2.074 2.252 24 6 C 3.754 -0.142 23.300 6.883 25 6 C 2.820 0.244 22.923 7.845 26 8 O 0.858 -0.411 21.911 6.276 27 6 C 2.965 -0.026 28.644 8.779 28 6 C 2.925 -0.045 29.113 8.848 29 6 C 2.841 0.159 24.558 8.121 30 8 O 1.658 -0.388 20.615 6.129 31 6 C 2.964 -0.037 28.915 8.820 32 6 C 2.967 0.205 23.651 7.977 33 8 O 1.641 -0.316 19.289 5.929 34 6 C 3.829 -0.000 20.562 6.452 35 6 C 2.919 -0.079 29.962 8.976 36 6 C 2.839 0.147 24.793 8.160 37 8 O 1.660 -0.378 20.428 6.102 38 6 C 3.754 -0.142 23.291 6.882 39 6 C 2.819 0.237 23.054 7.867 40 8 O 0.858 -0.434 22.376 6.342 41 6 C 2.965 -0.050 29.230 8.868 42 6 C 2.917 -0.068 29.701 8.937 43 6 C 2.840 0.144 24.869 8.173 44 8 O 1.659 -0.376 20.395 6.097 45 6 C 2.965 -0.021 28.538 8.762 46 6 C 2.972 0.214 23.483 7.949 47 8 O 1.632 -0.301 19.046 5.891 48 6 C 3.834 -0.002 20.593 6.456 49 6 C 2.923 -0.057 29.420 8.895 50 6 C 2.842 0.154 24.650 8.137 51 8 O 1.657 -0.401 20.871 6.167 52 6 C 3.752 -0.151 23.486 6.911 53 6 C 2.820 0.242 22.957 7.851 54 8 O 0.858 -0.401 21.710 6.247 55 6 C 2.966 -0.041 29.012 8.835 56 6 C 2.926 -0.050 29.250 8.869 57 6 C 2.844 0.151 24.720 8.148 58 8 O 1.657 -0.406 20.967 6.181 59 6 C 2.965 -0.055 29.353 8.887 60 6 C 2.820 0.224 23.291 7.907 61 8 O 0.858 -0.403 21.745 6.252 62 6 C 3.821 0.013 20.342 6.418 63 6 C 2.921 -0.057 29.411 8.893 64 6 C 2.840 0.148 24.788 8.159 65 8 O 1.661 -0.384 20.543 6.119 66 1 H 0.925 0.096 1.818 2.108 67 1 H 0.925 0.065 2.146 2.291 68 1 H 0.925 0.084 1.935 2.175 69 1 H 0.926 0.082 1.957 2.188 70 1 H 0.803 0.361 0.563 1.179 71 1 H 0.922 0.089 1.887 2.148 72 1 H 0.923 0.089 1.890 2.150 73 1 H 0.926 0.073 2.055 2.242 74 1 H 0.805 0.328 0.643 1.259 75 1 H 0.925 0.085 1.930 2.173 76 1 H 0.925 0.087 1.910 2.161 77 1 H 0.925 0.071 2.077 2.254 78 1 H 0.926 0.078 1.996 2.209 79 1 H 0.805 0.334 0.627 1.244 80 1 H 0.923 0.099 1.796 2.096 81 1 H 0.923 0.115 1.654 2.011 82 1 H 0.926 0.093 1.854 2.130 83 1 H 0.802 0.348 0.592 1.209 84 1 H 0.925 0.084 1.940 2.178 85 1 H 0.924 0.085 1.926 2.170 86 1 H 0.925 0.088 1.899 2.155 87 1 H 0.926 0.065 2.138 2.286 88 1 H 0.802 0.353 0.582 1.199 89 1 H 0.924 0.075 2.032 2.229 90 1 H 0.922 0.053 2.287 2.365 91 1 H 0.926 0.078 1.996 2.209 92 1 H 0.805 0.329 0.640 1.257 93 7 N 1.837 -0.285 28.231 7.874 94 7 N 2.722 -0.026 21.743 6.925 95 1 H 0.859 0.165 1.303 1.788 96 1 H 0.859 0.164 1.313 1.795 Mol. C6AA /au·bohr⁶ : 112531.776961 Mol. C8AA /au·bohr⁸ : 3000262.594396 Mol. α(0) /au : 523.111081 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 3.238 -- 34 C 1.025 8 C 1.010 2 Mo 0.915 2 42 Mo 6.914 -- 93 N 1.374 1 N 0.915 11 N 0.914 3 N 0.875 33 O 0.559 47 O 0.547 6 N 0.541 94 N 0.206 3 7 N 3.228 -- 62 C 1.034 4 C 1.013 2 Mo 0.875 93 N 0.110 4 6 C 3.987 -- 3 N 1.013 5 C 0.991 20 H 0.959 21 H 0.941 5 6 C 3.960 -- 4 C 0.991 23 H 0.964 6 N 0.956 22 H 0.948 6 7 N 3.554 -- 7 C 0.966 9 C 0.959 5 C 0.956 2 Mo 0.541 7 6 C 3.960 -- 8 C 0.988 6 N 0.966 15 H 0.963 14 H 0.950 8 6 C 3.984 -- 1 N 1.010 7 C 0.988 13 H 0.955 12 H 0.950 9 6 C 3.957 -- 10 C 0.989 19 H 0.962 6 N 0.959 18 H 0.957 10 6 C 3.985 -- 11 N 1.009 9 C 0.989 16 H 0.961 17 H 0.935 11 7 N 3.263 -- 48 C 1.031 10 C 1.009 2 Mo 0.914 12 1 H 0.993 -- 8 C 0.950 13 1 H 0.995 -- 8 C 0.955 14 1 H 0.991 -- 7 C 0.950 15 1 H 0.993 -- 7 C 0.963 16 1 H 0.994 -- 10 C 0.961 17 1 H 0.992 -- 10 C 0.935 18 1 H 0.991 -- 9 C 0.957 19 1 H 0.992 -- 9 C 0.962 20 1 H 0.997 -- 4 C 0.959 21 1 H 0.996 -- 4 C 0.941 22 1 H 0.991 -- 5 C 0.948 23 1 H 0.994 -- 5 C 0.964 24 6 C 3.991 -- 25 C 1.023 67 H 0.982 68 H 0.959 66 H 0.942 25 6 C 3.912 -- 26 O 1.784 27 C 1.028 24 C 1.023 26 8 O 2.017 -- 25 C 1.784 27 6 C 3.952 -- 28 C 1.416 36 C 1.263 25 C 1.028 28 6 C 3.977 -- 27 C 1.416 29 C 1.361 69 H 0.959 29 6 C 3.941 -- 28 C 1.361 31 C 1.255 30 O 1.142 30 8 O 2.167 -- 29 C 1.142 70 H 0.795 31 6 C 3.978 -- 35 C 1.318 29 C 1.255 32 C 1.145 32 6 C 3.919 -- 33 O 1.455 31 C 1.145 34 C 1.000 33 8 O 2.387 -- 32 C 1.455 2 Mo 0.559 34 6 C 3.990 -- 1 N 1.025 32 C 1.000 72 H 0.918 71 H 0.909 35 6 C 3.955 -- 36 C 1.428 31 C 1.318 73 H 0.958 36 6 C 3.947 -- 35 C 1.428 27 C 1.263 37 O 1.100 37 8 O 2.143 -- 36 C 1.100 74 H 0.868 38 6 C 3.991 -- 39 C 1.022 77 H 0.982 76 H 0.953 75 H 0.953 39 6 C 3.902 -- 40 O 1.702 41 C 1.084 38 C 1.022 40 8 O 2.032 -- 39 C 1.702 41 6 C 3.955 -- 42 C 1.356 50 C 1.264 39 C 1.084 42 6 C 3.974 -- 43 C 1.416 41 C 1.356 78 H 0.956 43 6 C 3.934 -- 42 C 1.416 45 C 1.251 44 O 1.102 44 8 O 2.143 -- 43 C 1.102 79 H 0.864 45 6 C 3.981 -- 49 C 1.363 43 C 1.251 46 C 1.109 46 6 C 3.923 -- 47 O 1.507 45 C 1.109 48 C 1.015 47 8 O 2.367 -- 46 C 1.507 2 Mo 0.547 48 6 C 3.987 -- 11 N 1.031 46 C 1.015 80 H 0.904 81 H 0.893 49 6 C 3.974 -- 50 C 1.378 45 C 1.363 82 H 0.953 50 6 C 3.946 -- 49 C 1.378 41 C 1.264 51 O 1.141 51 8 O 2.153 -- 50 C 1.141 83 H 0.791 52 6 C 3.989 -- 53 C 1.008 84 H 0.974 86 H 0.959 85 H 0.943 53 6 C 3.915 -- 54 O 1.806 55 C 1.019 52 C 1.008 54 8 O 2.037 -- 53 C 1.806 55 6 C 3.983 -- 56 C 1.409 64 C 1.284 53 C 1.019 56 6 C 3.986 -- 55 C 1.409 57 C 1.360 87 H 0.963 63 C 0.105 57 6 C 3.950 -- 56 C 1.360 59 C 1.275 58 O 1.137 58 8 O 2.144 -- 57 C 1.137 88 H 0.787 59 6 C 3.982 -- 63 C 1.366 57 C 1.275 60 C 1.081 60 6 C 3.911 -- 61 O 1.707 59 C 1.081 62 C 0.968 61 8 O 2.077 -- 60 C 1.707 62 6 C 3.993 -- 3 N 1.034 60 C 0.968 90 H 0.921 89 H 0.921 63 6 C 3.984 -- 64 C 1.397 59 C 1.366 91 H 0.958 56 C 0.105 64 6 C 3.947 -- 63 C 1.397 55 C 1.284 65 O 1.102 65 8 O 2.140 -- 64 C 1.102 92 H 0.859 66 1 H 0.990 -- 24 C 0.942 67 1 H 0.995 -- 24 C 0.982 68 1 H 0.992 -- 24 C 0.959 69 1 H 0.993 -- 28 C 0.959 70 1 H 0.869 -- 30 O 0.795 71 1 H 0.989 -- 34 C 0.909 72 1 H 0.989 -- 34 C 0.918 73 1 H 0.994 -- 35 C 0.958 74 1 H 0.892 -- 37 O 0.868 75 1 H 0.992 -- 38 C 0.953 76 1 H 0.992 -- 38 C 0.953 77 1 H 0.995 -- 38 C 0.982 78 1 H 0.993 -- 42 C 0.956 79 1 H 0.888 -- 44 O 0.864 80 1 H 0.986 -- 48 C 0.904 81 1 H 0.983 -- 48 C 0.893 82 1 H 0.991 -- 49 C 0.953 83 1 H 0.878 -- 51 O 0.791 84 1 H 0.993 -- 52 C 0.974 85 1 H 0.992 -- 52 C 0.943 86 1 H 0.992 -- 52 C 0.959 87 1 H 0.995 -- 56 C 0.963 88 1 H 0.875 -- 58 O 0.787 89 1 H 0.994 -- 62 C 0.921 90 1 H 0.994 -- 62 C 0.921 91 1 H 0.993 -- 63 C 0.958 92 1 H 0.891 -- 65 O 0.859 93 7 N 3.128 -- 94 N 1.394 2 Mo 1.374 3 N 0.110 94 7 N 3.517 -- 93 N 1.394 96 H 0.923 95 H 0.921 2 Mo 0.206 95 1 H 0.967 -- 94 N 0.921 96 1 H 0.967 -- 94 N 0.923 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -1.203 4.071 12.567 full: -1.602 4.222 12.717 34.301 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -143.232 -8.959 10.700 -49.012 114.692 132.532 q+dip: -136.708 -20.978 16.130 -63.382 114.866 120.577 full: -136.770 -16.158 16.134 -66.391 111.826 120.636 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 845.7049300 center of mass at/Å : -5.1558073 2.9970041 4.7901666 moments of inertia/u·Å² : 0.8947198E+04 0.1134689E+05 0.1722748E+05 rotational constants/cm⁻¹ : 0.1884124E-02 0.1485661E-02 0.9785318E-03 * 91 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9863833 2 42 Mo 3 7 N 1.9229684 3 7 N 4 6 C 1.4442350 4 6 C 5 6 C 1.5248163 5 6 C 6 7 N 1.4792932 6 7 N 7 6 C 1.4697831 1 7 N 8 6 C 1.4410448 7 6 C 8 6 C 1.5278010 6 7 N 9 6 C 1.4801774 9 6 C 10 6 C 1.5216877 2 42 Mo 11 7 N 1.9710244 10 6 C 11 7 N 1.4384155 8 6 C 12 1 H 1.1022181 8 6 C 13 1 H 1.1030769 7 6 C 14 1 H 1.0925041 7 6 C 15 1 H 1.0970835 10 6 C 16 1 H 1.0960773 10 6 C 17 1 H 1.1045326 9 6 C 18 1 H 1.0917978 9 6 C 19 1 H 1.0936576 4 6 C 20 1 H 1.1021717 4 6 C 21 1 H 1.1017991 5 6 C 22 1 H 1.0904219 5 6 C 23 1 H 1.0956718 25 6 C 26 8 O 1.2176193 27 6 C 28 6 C 1.3893351 28 6 C 29 6 C 1.3899250 29 6 C 30 8 O 1.3400087 29 6 C 31 6 C 1.4181958 2 42 Mo 33 8 O 2.0442217 (max) 32 6 C 33 8 O 1.2560658 1 7 N 34 6 C 1.4339686 32 6 C 34 6 C 1.4916070 31 6 C 35 6 C 1.4052569 27 6 C 36 6 C 1.4139181 35 6 C 36 6 C 1.3824496 36 6 C 37 8 O 1.3513868 39 6 C 40 8 O 1.2311014 41 6 C 42 6 C 1.3983425 42 6 C 43 6 C 1.3823976 43 6 C 44 8 O 1.3513421 43 6 C 45 6 C 1.4155838 46 6 C 47 8 O 1.2472574 11 7 N 48 6 C 1.4270297 46 6 C 48 6 C 1.4836915 45 6 C 49 6 C 1.3975375 41 6 C 50 6 C 1.4163240 49 6 C 50 6 C 1.3869792 50 6 C 51 8 O 1.3397251 53 6 C 54 8 O 1.2145943 55 6 C 56 6 C 1.3889488 56 6 C 57 6 C 1.3899389 57 6 C 58 8 O 1.3420366 57 6 C 59 6 C 1.4144344 60 6 C 61 8 O 1.2292109 3 7 N 62 6 C 1.4338209 59 6 C 63 6 C 1.3959554 55 6 C 64 6 C 1.4080170 63 6 C 64 6 C 1.3864258 64 6 C 65 8 O 1.3508955 24 6 C 66 1 H 1.0880872 24 6 C 67 1 H 1.0874780 24 6 C 68 1 H 1.0866471 28 6 C 69 1 H 1.0795507 30 8 O 70 1 H 0.9831400 34 6 C 71 1 H 1.1048979 34 6 C 72 1 H 1.1029105 35 6 C 73 1 H 1.0794863 37 8 O 74 1 H 0.9677599 38 6 C 75 1 H 1.0876915 38 6 C 76 1 H 1.0876771 38 6 C 77 1 H 1.0874828 42 6 C 78 1 H 1.0788842 44 8 O 79 1 H 0.9682503 48 6 C 80 1 H 1.1028320 48 6 C 81 1 H 1.1029763 49 6 C 82 1 H 1.0785902 51 8 O 83 1 H 0.9894222 52 6 C 84 1 H 1.0862313 52 6 C 85 1 H 1.0907815 52 6 C 86 1 H 1.0894821 56 6 C 87 1 H 1.0791213 58 8 O 88 1 H 0.9905449 62 6 C 89 1 H 1.0935724 62 6 C 90 1 H 1.1058110 63 6 C 91 1 H 1.0769322 65 8 O 92 1 H 0.9654969 (min) 2 42 Mo 93 7 N 1.8192691 93 7 N 94 7 N 1.2640296 94 7 N 95 1 H 1.0253037 94 7 N 96 1 H 1.0249545 * 9 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 33 1.0923678 1.1058110 1.0769322 6 C 6 C 23 1.4230247 1.5278010 1.3823976 1 H 7 N 2 1.0251291 1.0253037 1.0249545 6 C 7 N 9 1.4497520 1.4801774 1.4270297 7 N 7 N 1 1.2640296 1.2640296 1.2640296 1 H 8 O 6 0.9774357 0.9905449 0.9654969 6 C 8 O 12 1.2892703 1.3513868 1.2145943 7 N 42 Mo 4 1.9249113 1.9863833 1.8192691 8 O 42 Mo 1 2.0442217 2.0442217 2.0442217 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 10.44 15.55 19.67 21.12 23.71 25.63 eigval : 29.91 38.78 44.41 49.47 50.63 53.97 eigval : 59.30 61.37 70.81 73.24 85.42 90.43 eigval : 91.60 105.06 109.10 120.47 125.38 130.86 eigval : 151.67 154.34 155.35 158.89 163.49 170.32 eigval : 176.86 180.35 182.24 188.01 189.96 196.59 eigval : 200.74 204.67 218.04 226.22 234.22 239.32 eigval : 246.42 247.95 256.35 281.28 284.79 294.80 eigval : 305.52 320.86 323.24 328.45 331.96 334.34 eigval : 342.27 353.67 358.71 364.65 371.01 373.55 eigval : 376.30 378.90 386.44 391.65 394.86 402.54 eigval : 403.21 407.69 413.33 423.62 430.96 434.75 eigval : 442.27 446.90 454.62 455.36 456.19 460.98 eigval : 464.21 465.86 468.95 476.20 483.34 484.61 eigval : 487.04 492.11 494.34 495.46 507.73 513.79 eigval : 544.19 546.81 548.12 549.66 570.92 580.68 eigval : 585.91 597.70 616.15 620.13 623.16 640.81 eigval : 642.93 645.66 649.70 656.96 658.22 683.96 eigval : 686.16 687.61 700.37 716.00 717.76 730.71 eigval : 743.00 774.65 779.52 787.38 801.58 823.38 eigval : 837.63 839.01 850.91 854.95 860.65 862.33 eigval : 871.04 872.02 874.28 879.96 884.28 896.71 eigval : 918.04 954.52 959.49 976.65 978.33 982.12 eigval : 984.03 990.06 991.45 1000.20 1009.95 1011.59 eigval : 1013.31 1040.79 1048.45 1050.06 1056.21 1062.12 eigval : 1072.97 1078.72 1091.51 1100.83 1109.03 1110.84 eigval : 1113.65 1117.40 1122.61 1126.02 1134.61 1135.61 eigval : 1138.99 1147.76 1158.28 1163.94 1168.64 1170.00 eigval : 1175.81 1186.81 1187.85 1190.52 1192.00 1198.86 eigval : 1201.79 1209.38 1213.47 1216.98 1220.84 1225.49 eigval : 1233.97 1234.67 1238.42 1243.16 1245.75 1248.68 eigval : 1254.37 1266.99 1285.36 1288.22 1290.62 1306.25 eigval : 1315.03 1319.61 1326.15 1330.00 1331.95 1336.50 eigval : 1341.57 1344.53 1345.96 1353.18 1355.79 1362.28 eigval : 1363.54 1365.35 1375.40 1392.68 1406.73 1409.16 eigval : 1412.07 1418.84 1432.50 1433.87 1440.08 1441.17 eigval : 1442.40 1442.87 1447.83 1451.12 1453.06 1454.43 eigval : 1457.27 1462.92 1467.60 1472.31 1479.93 1483.98 eigval : 1493.11 1500.77 1505.90 1525.32 1528.21 1531.10 eigval : 1582.45 1589.27 1601.03 1626.01 1633.74 1677.88 eigval : 1690.69 2783.53 2789.55 2797.51 2803.63 2807.96 eigval : 2821.18 2828.75 2845.10 2846.25 2855.72 2913.03 eigval : 2919.61 2926.50 2939.46 2948.94 2968.82 2978.57 eigval : 2990.83 2999.40 2999.85 3021.21 3026.16 3026.60 eigval : 3029.38 3030.56 3041.65 3049.62 3049.76 3052.64 eigval : 3092.91 3102.70 3105.33 3105.68 3111.13 3127.79 eigval : 3131.62 3150.74 3160.52 3464.61 3469.39 3501.45 reduced masses (amu) 1: 21.61 2: 20.82 3: 14.31 4: 16.07 5: 17.55 6: 23.13 7: 13.52 8: 14.09 9: 14.55 10: 13.05 11: 12.10 12: 13.49 13: 12.85 14: 14.04 15: 14.64 16: 13.34 17: 12.02 18: 13.66 19: 16.77 20: 15.34 21: 14.55 22: 11.85 23: 11.41 24: 13.75 25: 14.25 26: 11.12 27: 13.96 28: 12.21 29: 15.90 30: 17.13 31: 11.96 32: 13.73 33: 12.21 34: 12.55 35: 19.41 36: 16.55 37: 12.50 38: 16.86 39: 12.57 40: 16.38 41: 9.36 42: 8.27 43: 10.39 44: 3.94 45: 17.19 46: 16.04 47: 7.37 48: 14.89 49: 11.52 50: 13.90 51: 21.64 52: 12.92 53: 17.77 54: 15.12 55: 18.38 56: 18.78 57: 14.09 58: 14.62 59: 14.29 60: 15.17 61: 11.69 62: 12.92 63: 14.84 64: 12.73 65: 13.61 66: 11.97 67: 12.32 68: 13.71 69: 11.22 70: 11.49 71: 10.18 72: 11.17 73: 11.62 74: 12.44 75: 17.61 76: 10.62 77: 6.71 78: 9.05 79: 15.73 80: 12.17 81: 13.61 82: 12.73 83: 4.75 84: 10.30 85: 8.63 86: 8.22 87: 12.24 88: 12.45 89: 13.73 90: 15.60 91: 9.98 92: 9.65 93: 14.33 94: 13.15 95: 14.68 96: 18.23 97: 18.11 98: 18.04 99: 10.05 100: 10.23 101: 11.62 102: 10.18 103: 10.93 104: 11.87 105: 11.77 106: 11.78 107: 10.90 108: 10.81 109: 10.39 110: 7.61 111: 10.83 112: 8.09 113: 8.88 114: 10.74 115: 11.13 116: 11.07 117: 11.61 118: 11.48 119: 11.48 120: 2.43 121: 2.50 122: 12.16 123: 12.15 124: 12.16 125: 6.31 126: 4.15 127: 4.58 128: 10.91 129: 5.16 130: 10.81 131: 7.37 132: 6.82 133: 6.08 134: 4.30 135: 4.53 136: 7.73 137: 4.08 138: 6.94 139: 7.76 140: 10.93 141: 8.50 142: 8.48 143: 8.45 144: 6.07 145: 6.16 146: 8.14 147: 8.25 148: 8.42 149: 7.79 150: 8.53 151: 8.46 152: 6.63 153: 7.29 154: 7.39 155: 7.35 156: 7.88 157: 7.93 158: 9.26 159: 8.56 160: 5.36 161: 6.58 162: 8.24 163: 5.58 164: 7.97 165: 4.55 166: 5.83 167: 5.84 168: 5.76 169: 4.02 170: 4.00 171: 6.75 172: 5.65 173: 4.36 174: 6.09 175: 6.00 176: 7.56 177: 7.16 178: 6.82 179: 8.95 180: 4.47 181: 7.29 182: 7.95 183: 8.07 184: 5.35 185: 7.74 186: 8.72 187: 7.61 188: 7.38 189: 6.11 190: 4.54 191: 5.15 192: 6.17 193: 4.22 194: 7.06 195: 5.34 196: 9.33 197: 10.85 198: 6.32 199: 12.01 200: 7.76 201: 4.15 202: 6.22 203: 8.30 204: 5.21 205: 4.53 206: 5.38 207: 11.03 208: 11.35 209: 11.58 210: 3.55 211: 3.24 212: 3.19 213: 2.77 214: 7.44 215: 6.11 216: 6.29 217: 11.50 218: 7.81 219: 11.12 220: 3.76 221: 3.59 222: 1.98 223: 3.55 224: 2.22 225: 9.03 226: 8.56 227: 3.42 228: 6.28 229: 1.95 230: 2.18 231: 1.96 232: 1.90 233: 2.16 234: 11.62 235: 2.01 236: 1.97 237: 12.29 238: 11.50 239: 11.92 240: 11.55 241: 11.71 242: 11.76 243: 11.77 244: 12.90 245: 13.02 246: 13.27 247: 13.43 248: 1.87 249: 1.70 250: 1.74 251: 1.97 252: 1.94 253: 1.97 254: 1.53 255: 1.46 256: 1.44 257: 1.43 258: 1.74 259: 1.68 260: 1.75 261: 1.71 262: 1.75 263: 1.74 264: 1.75 265: 1.78 266: 1.84 267: 1.78 268: 1.90 269: 1.96 270: 1.86 271: 1.49 272: 1.58 273: 1.34 274: 1.97 275: 1.82 276: 1.72 277: 1.82 278: 1.82 279: 1.83 280: 1.82 281: 1.83 282: 1.82 283: 2.14 284: 1.33 285: 1.87 286: 1.86 287: 1.86 288: 1.86 IR intensities (km·mol⁻¹) 1: 2.43 2: 0.93 3: 2.91 4: 4.15 5: 0.70 6: 4.13 7: 1.34 8: 4.84 9: 0.84 10: 7.46 11: 3.17 12: 3.45 13: 1.73 14: 3.32 15: 1.44 16: 3.24 17: 3.66 18: 1.22 19: 2.60 20: 1.38 21: 3.40 22: 4.98 23: 3.59 24: 9.13 25: 4.20 26: 1.44 27: 11.14 28: 2.86 29: 12.74 30: 5.21 31: 0.38 32: 0.37 33: 2.06 34: 0.71 35: 12.80 36: 0.21 37: 6.70 38: 2.34 39: 5.89 40: 1.92 41: 4.73 42: 2.80 43: 6.42 44: 2.21 45: 7.81 46: 5.23 47: 4.43 48: 5.88 49: 3.63 50: 3.32 51: 4.10 52: 14.40 53: 24.81 54: 1.70 55: 30.75 56: 13.10 57: 3.14 58: 14.73 59: 2.72 60: 14.40 61: 65.78 62: 28.36 63: 12.11 64: 1.10 65: 69.79 66: 26.97 67: 12.39 68: 23.86 69: 3.16 70: 13.71 71: 1.46 72: 34.32 73: 7.47 74: 9.61 75: 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170:140.69 171:155.23 172:555.00 173:249.00 174:181.68 175:106.50 176: 96.15 177:310.60 178: 98.97 179: 79.17 180: 95.82 181:310.03 182:527.35 183: 51.07 184: 13.04 185:****** 186:299.48 187:189.25 188: 68.26 189:147.88 190: 68.24 191: 38.81 192:460.78 193: 73.03 194:****** 195: 12.52 196:112.99 197: 33.65 198:130.24 199: 13.70 200: 8.82 201: 8.68 202: 32.67 203: 81.12 204: 20.28 205: 7.34 206: 11.23 207: 58.24 208:298.67 209: 68.45 210: 52.07 211: 60.56 212: 78.05 213: 16.48 214:346.78 215:320.26 216:122.97 217:221.23 218:227.80 219:663.21 220:203.86 221: 44.84 222: 12.00 223:115.84 224: 9.57 225:207.10 226:248.78 227:150.98 228:454.42 229: 5.35 230: 22.29 231: 18.18 232: 4.94 233: 8.11 234: 45.16 235: 7.38 236: 14.55 237:390.81 238: 51.77 239: 75.47 240: 20.06 241:741.48 242:446.42 243: 31.85 244:923.26 245:433.57 246:735.54 247:612.46 248: 18.01 249: 62.32 250: 78.60 251: 33.82 252: 14.31 253: 44.53 254: 49.55 255: 3.15 256:269.61 257:130.68 258: 82.32 259: 81.72 260:113.19 261: 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280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 0.00 286: 0.00 287: 0.00 288: 0.00 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 282 : : # 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 10.44 -2.36276 ( 0.19%) -1.52043 ( 99.81%) -1.52203 2 15.55 -2.12693 ( 0.93%) -1.40249 ( 99.07%) -1.40920 3 19.67 -1.98783 ( 2.34%) -1.33290 ( 97.66%) -1.34822 4 21.12 -1.94585 ( 3.08%) -1.31190 ( 96.92%) -1.33144 5 23.71 -1.87725 ( 4.81%) -1.27756 ( 95.19%) -1.30643 6 25.63 -1.83121 ( 6.46%) -1.25452 ( 93.54%) -1.29176 7 29.91 -1.73990 ( 11.35%) -1.20880 ( 88.65%) -1.26905 8 38.78 -1.58635 ( 26.56%) -1.13185 ( 73.44%) -1.25258 9 44.41 -1.50628 ( 38.36%) -1.09168 ( 61.64%) -1.25070 10 49.47 -1.44256 ( 48.94%) -1.05969 ( 51.06%) -1.24706 11 50.63 -1.42894 ( 51.25%) -1.05284 ( 48.75%) -1.24559 12 53.97 -1.39122 ( 57.59%) -1.03388 ( 42.41%) -1.23967 13 59.30 -1.33584 ( 66.42%) -1.00602 ( 33.58%) -1.22509 14 61.37 -1.31563 ( 69.41%) -0.99585 ( 30.59%) -1.21782 15 70.81 -1.23160 ( 80.09%) -0.95347 ( 19.91%) -1.17621 16 73.24 -1.21181 ( 82.15%) -0.94348 ( 17.85%) -1.16392 17 85.42 -1.12175 ( 89.49%) -0.89790 ( 10.51%) -1.09823 18 90.43 -1.08848 ( 91.45%) -0.88101 ( 8.55%) -1.07075 19 91.60 -1.08096 ( 91.85%) -0.87719 ( 8.15%) -1.06434 20 105.06 -1.00126 ( 95.12%) -0.83659 ( 4.88%) -0.99322 21 109.10 -0.97939 ( 95.77%) -0.82541 ( 4.23%) -0.97288 22 120.47 -0.92213 ( 97.12%) -0.79604 ( 2.88%) -0.91850 23 125.38 -0.89916 ( 97.53%) -0.78421 ( 2.47%) -0.89632 24 130.86 -0.87460 ( 97.91%) -0.77154 ( 2.09%) -0.87245 25 151.67 -0.79046 ( 98.83%) -0.72782 ( 1.17%) -0.78973 26 154.34 -0.78058 ( 98.91%) -0.72265 ( 1.09%) -0.77994 27 155.35 -0.77686 ( 98.94%) -0.72071 ( 1.06%) -0.77627 28 158.89 -0.76413 ( 99.03%) -0.71403 ( 0.97%) -0.76364 29 163.49 -0.74806 ( 99.13%) -0.70558 ( 0.87%) -0.74770 30 170.32 -0.72509 ( 99.26%) -0.69346 ( 0.74%) -0.72486 31 176.86 -0.70403 ( 99.37%) -0.68230 ( 0.63%) -0.70389 32 180.35 -0.69315 ( 99.41%) -0.67651 ( 0.59%) -0.69305 33 182.24 -0.68733 ( 99.44%) -0.67342 ( 0.56%) -0.68725 34 188.01 -0.67006 ( 99.50%) -0.66419 ( 0.50%) -0.67003 35 189.96 -0.66433 ( 99.52%) -0.66112 ( 0.48%) -0.66432 36 196.59 -0.64543 ( 99.58%) -0.65096 ( 0.42%) -0.64545 37 200.74 -0.63395 ( 99.62%) -0.64477 ( 0.38%) -0.63399 38 204.67 -0.62335 ( 99.65%) -0.63904 ( 0.35%) -0.62341 39 218.04 -0.58894 ( 99.72%) -0.62029 ( 0.28%) -0.58902 40 226.22 -0.56909 ( 99.76%) -0.60938 ( 0.24%) -0.56919 41 234.22 -0.55049 ( 99.79%) -0.59908 ( 0.21%) -0.55059 42 239.32 -0.53903 ( 99.81%) -0.59270 ( 0.19%) -0.53913 43 246.42 -0.52357 ( 99.83%) -0.58404 ( 0.17%) -0.52367 44 247.95 -0.52031 ( 99.83%) -0.58221 ( 0.17%) -0.52041 45 256.35 -0.50282 ( 99.86%) -0.57233 ( 0.14%) -0.50292 46 281.28 -0.45493 ( 99.90%) -0.54484 ( 0.10%) -0.45502 47 284.79 -0.44864 ( 99.91%) -0.54117 ( 0.09%) -0.44873 48 294.80 -0.43120 ( 99.92%) -0.53093 ( 0.08%) -0.43128 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.499E+25 32414.387 194.551 201.921 ROT 0.101E+09 888.752 2.981 39.608 INT 0.504E+33 33303.140 197.532 241.529 TR 0.238E+29 1481.254 4.968 46.061 TOT 34784.3937 202.4998 287.5897 1203.2755 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.554325E-01 0.776976E+00 0.136643E+00 0.640333E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -165.641997292637 Eh :: ::.................................................:: :: total energy -166.282330045823 Eh :: :: zero point energy 0.721543462540 Eh :: :: G(RRHO) w/o ZPVE -0.081210709355 Eh :: :: G(RRHO) contrib. 0.640332753186 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -166.282330045823 Eh | | TOTAL ENTHALPY -165.505354123564 Eh | | TOTAL FREE ENERGY -165.641997292637 Eh | | GRADIENT NORM 0.000636010233 Eh/α | | HOMO-LUMO GAP 0.452290326504 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:28:49.305 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 21.861 sec * cpu-time: 0 d, 0 h, 4 min, 16.651 sec * ratio c/w: 11.740 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.202 sec * cpu-time: 0 d, 0 h, 0 min, 2.409 sec * ratio c/w: 11.922 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 4.491 sec * cpu-time: 0 d, 0 h, 0 min, 53.807 sec * ratio c/w: 11.982 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 16.925 sec * cpu-time: 0 d, 0 h, 3 min, 18.273 sec * ratio c/w: 11.715 speedup