----------------------------------------------------------- | ===================== | | 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 12:35:38.391 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 0 --ohess -- orca.xyz hostname : node309 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 256 : : # atomic orbitals 255 : : # shells 149 : : # electrons 262 : : 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 -141.5606948 -0.141561E+03 0.572E+00 1.42 0.0 T 2 -141.0375799 0.523115E+00 0.554E+00 1.37 1.0 T 3 -142.9914048 -0.195382E+01 0.277E+00 2.19 1.0 T 4 -143.0270580 -0.356532E-01 0.176E+00 2.18 1.0 T 5 -143.0351585 -0.810044E-02 0.574E-01 2.01 1.0 T 6 -143.0452581 -0.100996E-01 0.603E-01 2.00 1.0 T 7 -143.0470374 -0.177934E-02 0.121E-01 2.01 1.0 T 8 -143.0470650 -0.275355E-04 0.630E-02 2.03 1.0 T 9 -143.0471832 -0.118197E-03 0.403E-02 2.02 1.0 T 10 -143.0471866 -0.346940E-05 0.184E-02 2.02 1.0 T 11 -143.0471954 -0.877333E-05 0.557E-03 2.02 1.8 T 12 -143.0471961 -0.732802E-06 0.472E-03 2.02 2.2 T 13 -143.0471963 -0.194862E-06 0.201E-03 2.02 5.0 T 14 -143.0471964 -0.416735E-07 0.104E-03 2.02 9.8 T 15 -143.0471964 -0.739209E-08 0.570E-04 2.02 17.8 T 16 -143.0471964 -0.308785E-08 0.340E-04 2.02 29.8 T *** convergence criteria satisfied after 16 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7234829 -19.6870 ... ... ... ... 125 2.0000 -0.4175898 -11.3632 126 2.0000 -0.4093714 -11.1396 127 2.0000 -0.4084343 -11.1141 128 2.0000 -0.3924823 -10.6800 129 2.0000 -0.3901144 -10.6156 130 2.0000 -0.3884278 -10.5697 131 2.0000 -0.3862285 -10.5098 (HOMO) 132 -0.3118417 -8.4856 (LUMO) 133 -0.3115842 -8.4786 134 -0.3087932 -8.4027 135 -0.2977108 -8.1011 136 -0.2895025 -7.8778 ... ... ... 255 1.6039254 43.6450 ------------------------------------------------------------- HL-Gap 0.0743868 Eh 2.0242 eV Fermi-level -0.3490351 Eh -9.4977 eV SCC (total) 0 d, 0 h, 0 min, 0.266 sec SCC setup ... 0 min, 0.003 sec ( 1.285%) Dispersion ... 0 min, 0.003 sec ( 1.250%) classical contributions ... 0 min, 0.000 sec ( 0.092%) integral evaluation ... 0 min, 0.012 sec ( 4.692%) iterations ... 0 min, 0.197 sec ( 74.171%) molecular gradient ... 0 min, 0.048 sec ( 17.953%) printout ... 0 min, 0.001 sec ( 0.537%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -141.083297761546 Eh :: :: total w/o Gsasa/hb -141.040061631326 Eh :: :: gradient norm 0.093224220729 Eh/a0 :: :: HOMO-LUMO gap 2.024168150626 eV :: ::.................................................:: :: SCC energy -143.047196394284 Eh :: :: -> isotropic ES 0.181622798649 Eh :: :: -> anisotropic ES 0.007401796823 Eh :: :: -> anisotropic XC 0.113612751898 Eh :: :: -> dispersion -0.139199125033 Eh :: :: -> Gsolv -0.096353998934 Eh :: :: -> Gelec -0.053117868714 Eh :: :: -> Gsasa -0.047760010092 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.956116741337 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 291 : : ANC micro-cycles 20 : : degrees of freedom 285 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9649776609858787E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010066 0.010130 0.010211 0.010378 0.010440 0.010527 0.010672 0.010730 0.010746 0.011010 0.011092 Highest eigenvalues 2.064333 2.065263 2.069469 2.126603 2.128899 2.135668 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -143.0471964 -0.143047E+03 0.196E-04 2.02 0.0 T 2 -143.0471964 0.209684E-08 0.520E-04 2.02 19.5 T 3 -143.0471964 -0.271220E-08 0.757E-05 2.02 134.1 T SCC iter. ... 0 min, 0.038 sec gradient ... 0 min, 0.047 sec * total energy : -141.0832978 Eh change -0.1512831E-08 Eh gradient norm : 0.0932265 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3706459 α lambda -0.2076632E-01 maximum displ.: 0.1114448 α in ANC's #56, #38, #164, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -143.1537353 -0.143154E+03 0.163E-01 2.03 0.0 T 2 -143.1528580 0.877265E-03 0.244E-01 2.03 1.0 T 3 -143.1541629 -0.130495E-02 0.935E-02 2.03 1.0 T 4 -143.1540877 0.752531E-04 0.792E-02 2.03 1.0 T 5 -143.1541839 -0.962189E-04 0.161E-02 2.03 1.0 T 6 -143.1541943 -0.104359E-04 0.867E-03 2.03 1.2 T 7 -143.1541947 -0.347404E-06 0.559E-03 2.03 1.8 T 8 -143.1541950 -0.338612E-06 0.210E-03 2.03 4.8 T 9 -143.1541951 -0.435378E-07 0.162E-03 2.03 6.3 T 10 -143.1541951 -0.192472E-07 0.608E-04 2.03 16.7 T 11 -143.1541951 -0.363639E-08 0.372E-04 2.03 27.3 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.047 sec * total energy : -141.0976986 Eh change -0.1440084E-01 Eh gradient norm : 0.0360960 Eh/α predicted -0.1181195E-01 ( -17.98%) displ. norm : 0.4266710 α lambda -0.7867053E-02 maximum displ.: 0.1441574 α in ANC's #38, #56, #34, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -143.2154769 -0.143215E+03 0.154E-01 2.00 0.0 T 2 -143.2151543 0.322545E-03 0.217E-01 2.00 1.0 T 3 -143.2157320 -0.577694E-03 0.682E-02 2.00 1.0 T 4 -143.2157194 0.126064E-04 0.793E-02 2.00 1.0 T 5 -143.2157488 -0.293808E-04 0.166E-02 2.00 1.0 T 6 -143.2157540 -0.515816E-05 0.773E-03 2.00 1.3 T 7 -143.2157536 0.351530E-06 0.650E-03 2.00 1.6 T 8 -143.2157545 -0.853670E-06 0.313E-03 2.00 3.2 T 9 -143.2157547 -0.184591E-06 0.132E-03 2.00 7.7 T 10 -143.2157547 -0.301116E-07 0.585E-04 2.00 17.4 T 11 -143.2157547 -0.399095E-08 0.292E-04 2.00 34.8 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.047 sec * total energy : -141.1019040 Eh change -0.4205410E-02 Eh gradient norm : 0.0183052 Eh/α predicted -0.4649621E-02 ( 10.56%) displ. norm : 0.4963282 α lambda -0.4918628E-02 maximum displ.: 0.1833912 α in ANC's #38, #12, #34, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -143.2360724 -0.143236E+03 0.185E-01 2.03 0.0 T 2 -143.2355895 0.482888E-03 0.283E-01 2.02 1.0 T 3 -143.2364316 -0.842152E-03 0.824E-02 2.03 1.0 T 4 -143.2364347 -0.307216E-05 0.678E-02 2.03 1.0 T 5 -143.2364515 -0.167708E-04 0.284E-02 2.03 1.0 T 6 -143.2364601 -0.859539E-05 0.511E-03 2.03 2.0 T 7 -143.2364598 0.288778E-06 0.577E-03 2.03 1.8 T 8 -143.2364606 -0.853926E-06 0.179E-03 2.04 5.7 T 9 -143.2364607 -0.667595E-07 0.120E-03 2.04 8.5 T 10 -143.2364607 -0.692930E-08 0.500E-04 2.04 20.3 T 11 -143.2364607 -0.190445E-08 0.365E-04 2.04 27.9 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.047 sec * total energy : -141.1030777 Eh change -0.1173713E-02 Eh gradient norm : 0.0289077 Eh/α predicted -0.3065149E-02 ( 161.15%) displ. norm : 0.2342273 α lambda -0.3036221E-02 maximum displ.: 0.0724694 α in ANC's #38, #20, #44, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -143.2242772 -0.143224E+03 0.922E-02 2.02 0.0 T 2 -143.2242855 -0.826010E-05 0.109E-01 2.02 1.0 T 3 -143.2243305 -0.450794E-04 0.397E-02 2.02 1.0 T 4 -143.2243319 -0.135828E-05 0.225E-02 2.02 1.0 T 5 -143.2243350 -0.312209E-05 0.125E-02 2.01 1.0 T 6 -143.2243358 -0.772328E-06 0.208E-03 2.01 4.9 T 7 -143.2243358 -0.215295E-07 0.221E-03 2.01 4.6 T 8 -143.2243359 -0.466033E-07 0.830E-04 2.01 12.2 T 9 -143.2243359 -0.726203E-08 0.502E-04 2.01 20.2 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.048 sec * total energy : -141.1051389 Eh change -0.2061213E-02 Eh gradient norm : 0.0118917 Eh/α predicted -0.1601399E-02 ( -22.31%) displ. norm : 0.3979410 α lambda -0.1755764E-02 maximum displ.: 0.1464956 α in ANC's #38, #20, #9, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -143.2131462 -0.143213E+03 0.122E-01 2.01 0.0 T 2 -143.2130869 0.592881E-04 0.188E-01 2.00 1.0 T 3 -143.2132072 -0.120337E-03 0.323E-02 2.00 1.0 T 4 -143.2132012 0.600584E-05 0.285E-02 2.00 1.0 T 5 -143.2132101 -0.883011E-05 0.120E-02 2.00 1.0 T 6 -143.2132113 -0.121507E-05 0.450E-03 2.00 2.3 T 7 -143.2132114 -0.779439E-07 0.176E-03 2.00 5.8 T 8 -143.2132114 -0.658417E-08 0.660E-04 2.00 15.4 T 9 -143.2132114 -0.431132E-08 0.668E-04 2.00 15.2 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.047 sec * total energy : -141.1063828 Eh change -0.1243868E-02 Eh gradient norm : 0.0139235 Eh/α predicted -0.1016904E-02 ( -18.25%) displ. norm : 0.4631444 α lambda -0.1372144E-02 maximum displ.: 0.1556902 α in ANC's #9, #7, #20, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -143.2099128 -0.143210E+03 0.125E-01 2.00 0.0 T 2 -143.2098009 0.111950E-03 0.219E-01 2.00 1.0 T 3 -143.2099690 -0.168124E-03 0.342E-02 2.00 1.0 T 4 -143.2099669 0.213466E-05 0.376E-02 2.00 1.0 T 5 -143.2099711 -0.422011E-05 0.936E-03 2.00 1.1 T 6 -143.2099722 -0.105917E-05 0.380E-03 2.00 2.7 T 7 -143.2099723 -0.137809E-06 0.145E-03 2.00 7.0 T 8 -143.2099723 -0.479363E-08 0.696E-04 2.00 14.6 T 9 -143.2099723 -0.471300E-08 0.589E-04 2.00 17.2 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.047 sec * total energy : -141.1074482 Eh change -0.1065402E-02 Eh gradient norm : 0.0109737 Eh/α predicted -0.8332380E-03 ( -21.79%) displ. norm : 0.5320619 α lambda -0.1252101E-02 maximum displ.: 0.1988105 α in ANC's #9, #7, #20, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -143.2131682 -0.143213E+03 0.139E-01 2.00 0.0 T 2 -143.2130696 0.985543E-04 0.231E-01 1.99 1.0 T 3 -143.2132226 -0.152942E-03 0.345E-02 1.99 1.0 T 4 -143.2132155 0.705856E-05 0.452E-02 2.00 1.0 T 5 -143.2132246 -0.912363E-05 0.851E-03 1.99 1.2 T 6 -143.2132254 -0.750451E-06 0.376E-03 1.99 2.7 T 7 -143.2132254 -0.379341E-07 0.203E-03 1.99 5.0 T 8 -143.2132254 -0.301685E-07 0.699E-04 1.99 14.5 T 9 -143.2132255 -0.945036E-08 0.447E-04 1.99 22.7 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.048 sec * total energy : -141.1084349 Eh change -0.9867136E-03 Eh gradient norm : 0.0086801 Eh/α predicted -0.8032794E-03 ( -18.59%) displ. norm : 0.5323244 α lambda -0.1051696E-02 maximum displ.: 0.2234226 α in ANC's #9, #7, #4, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -143.2196082 -0.143220E+03 0.128E-01 1.98 0.0 T 2 -143.2195237 0.844896E-04 0.216E-01 1.98 1.0 T 3 -143.2196527 -0.129051E-03 0.323E-02 1.98 1.0 T 4 -143.2196441 0.864828E-05 0.442E-02 1.98 1.0 T 5 -143.2196544 -0.103152E-04 0.875E-03 1.98 1.2 T 6 -143.2196552 -0.774682E-06 0.341E-03 1.98 3.0 T 7 -143.2196552 -0.161636E-07 0.205E-03 1.98 4.9 T 8 -143.2196552 -0.441863E-07 0.544E-04 1.98 18.7 T 9 -143.2196552 -0.463217E-08 0.314E-04 1.98 32.3 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.047 sec * total energy : -141.1092295 Eh change -0.7946023E-03 Eh gradient norm : 0.0045976 Eh/α predicted -0.6748774E-03 ( -15.07%) displ. norm : 0.5637544 α lambda -0.7335949E-03 maximum displ.: 0.2423223 α in ANC's #9, #7, #4, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -143.2206458 -0.143221E+03 0.132E-01 1.96 0.0 T 2 -143.2205601 0.857616E-04 0.212E-01 1.96 1.0 T 3 -143.2206940 -0.133984E-03 0.341E-02 1.96 1.0 T 4 -143.2206889 0.515097E-05 0.380E-02 1.97 1.0 T 5 -143.2206960 -0.707168E-05 0.452E-03 1.96 2.2 T 6 -143.2206961 -0.169072E-06 0.311E-03 1.96 3.3 T 7 -143.2206963 -0.149371E-06 0.241E-03 1.96 4.2 T 8 -143.2206963 -0.229631E-07 0.599E-04 1.96 16.9 T 9 -143.2206963 -0.545484E-08 0.422E-04 1.96 24.1 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.048 sec * total energy : -141.1097418 Eh change -0.5122389E-03 Eh gradient norm : 0.0088211 Eh/α predicted -0.4833732E-03 ( -5.64%) displ. norm : 0.5111761 α lambda -0.7696397E-03 maximum displ.: 0.2226938 α in ANC's #9, #7, #4, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -143.2241891 -0.143224E+03 0.987E-02 1.96 0.0 T 2 -143.2241458 0.432592E-04 0.151E-01 1.96 1.0 T 3 -143.2242159 -0.701413E-04 0.303E-02 1.96 1.0 T 4 -143.2242041 0.118792E-04 0.413E-02 1.96 1.0 T 5 -143.2242172 -0.130960E-04 0.775E-03 1.96 1.3 T 6 -143.2242178 -0.616633E-06 0.282E-03 1.96 3.6 T 7 -143.2242178 0.356971E-08 0.209E-03 1.96 4.8 T 8 -143.2242178 -0.506821E-07 0.414E-04 1.96 24.6 T 9 -143.2242178 0.880533E-09 0.411E-04 1.96 24.7 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.048 sec * total energy : -141.1102242 Eh change -0.4824417E-03 Eh gradient norm : 0.0097869 Eh/α predicted -0.4853785E-03 ( 0.61%) displ. norm : 0.4748354 α lambda -0.4612964E-03 maximum displ.: 0.2067990 α in ANC's #9, #7, #4, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -143.2216860 -0.143222E+03 0.844E-02 1.95 0.0 T 2 -143.2216597 0.262601E-04 0.125E-01 1.95 1.0 T 3 -143.2217024 -0.426612E-04 0.267E-02 1.95 1.0 T 4 -143.2217000 0.238794E-05 0.266E-02 1.95 1.0 T 5 -143.2217033 -0.330714E-05 0.252E-03 1.95 4.0 T 6 -143.2217034 -0.471677E-07 0.284E-03 1.95 3.6 T 7 -143.2217034 -0.445195E-07 0.101E-03 1.95 10.0 T 8 -143.2217034 -0.102702E-07 0.316E-04 1.95 32.1 T 9 -143.2217034 -0.277672E-08 0.241E-04 1.95 42.1 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.048 sec * total energy : -141.1105865 Eh change -0.3623299E-03 Eh gradient norm : 0.0052998 Eh/α predicted -0.2826526E-03 ( -21.99%) displ. norm : 0.4745883 α lambda -0.4942262E-03 maximum displ.: 0.1928571 α in ANC's #4, #9, #7, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -143.2201149 -0.143220E+03 0.704E-02 1.95 0.0 T 2 -143.2201064 0.854666E-05 0.854E-02 1.95 1.0 T 3 -143.2201238 -0.174343E-04 0.319E-02 1.95 1.0 T 4 -143.2201209 0.296670E-05 0.276E-02 1.96 1.0 T 5 -143.2201253 -0.440079E-05 0.352E-03 1.96 2.9 T 6 -143.2201255 -0.209897E-06 0.228E-03 1.96 4.4 T 7 -143.2201255 -0.493331E-07 0.110E-03 1.96 9.3 T 8 -143.2201255 -0.518648E-08 0.411E-04 1.95 24.7 T 9 -143.2201255 -0.298618E-08 0.189E-04 1.96 53.6 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.048 sec * total energy : -141.1109780 Eh change -0.3914863E-03 Eh gradient norm : 0.0054629 Eh/α predicted -0.3027717E-03 ( -22.66%) displ. norm : 0.4976157 α lambda -0.4473406E-03 maximum displ.: 0.2032761 α in ANC's #4, #9, #7, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -143.2192884 -0.143219E+03 0.662E-02 1.96 0.0 T 2 -143.2192829 0.548227E-05 0.719E-02 1.96 1.0 T 3 -143.2192950 -0.120315E-04 0.348E-02 1.96 1.0 T 4 -143.2192931 0.188739E-05 0.243E-02 1.96 1.0 T 5 -143.2192972 -0.410782E-05 0.353E-03 1.96 2.9 T 6 -143.2192974 -0.237393E-06 0.174E-03 1.96 5.8 T 7 -143.2192975 -0.260585E-07 0.126E-03 1.96 8.0 T 8 -143.2192975 -0.592212E-08 0.433E-04 1.96 23.5 T 9 -143.2192975 -0.254889E-08 0.275E-04 1.96 36.9 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.048 sec * total energy : -141.1113377 Eh change -0.3596578E-03 Eh gradient norm : 0.0061030 Eh/α predicted -0.2790567E-03 ( -22.41%) displ. norm : 0.5281557 α lambda -0.4296387E-03 maximum displ.: 0.2169715 α in ANC's #4, #7, #8, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -143.2193122 -0.143219E+03 0.677E-02 1.97 0.0 T 2 -143.2193054 0.678860E-05 0.744E-02 1.97 1.0 T 3 -143.2193207 -0.152117E-04 0.340E-02 1.97 1.0 T 4 -143.2193192 0.145166E-05 0.222E-02 1.97 1.0 T 5 -143.2193227 -0.353962E-05 0.422E-03 1.97 2.4 T 6 -143.2193230 -0.286017E-06 0.159E-03 1.97 6.4 T 7 -143.2193231 -0.209732E-07 0.144E-03 1.97 7.0 T 8 -143.2193231 -0.731649E-08 0.462E-04 1.97 22.0 T 9 -143.2193231 -0.243560E-08 0.307E-04 1.97 33.1 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.048 sec * total energy : -141.1116832 Eh change -0.3455344E-03 Eh gradient norm : 0.0054857 Eh/α predicted -0.2747449E-03 ( -20.49%) displ. norm : 0.5213114 α lambda -0.3937210E-03 maximum displ.: 0.2149793 α in ANC's #4, #8, #7, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -143.2211270 -0.143221E+03 0.629E-02 1.98 0.0 T 2 -143.2211218 0.519631E-05 0.657E-02 1.98 1.0 T 3 -143.2211348 -0.130166E-04 0.327E-02 1.98 1.0 T 4 -143.2211342 0.660636E-06 0.190E-02 1.99 1.0 T 5 -143.2211373 -0.310770E-05 0.441E-03 1.99 2.3 T 6 -143.2211376 -0.287009E-06 0.128E-03 1.99 7.9 T 7 -143.2211376 -0.815507E-08 0.141E-03 1.99 7.2 T 8 -143.2211376 -0.762213E-08 0.346E-04 1.99 29.4 T 9 -143.2211376 -0.191852E-08 0.214E-04 1.99 47.4 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.048 sec * total energy : -141.1119915 Eh change -0.3082706E-03 Eh gradient norm : 0.0040689 Eh/α predicted -0.2503606E-03 ( -18.79%) displ. norm : 0.5016425 α lambda -0.3175211E-03 maximum displ.: 0.2091751 α in ANC's #4, #7, #8, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -143.2220582 -0.143222E+03 0.566E-02 1.99 0.0 T 2 -143.2220561 0.208484E-05 0.547E-02 1.99 1.0 T 3 -143.2220637 -0.752372E-05 0.302E-02 1.99 1.0 T 4 -143.2220638 -0.125047E-06 0.147E-02 1.99 1.0 T 5 -143.2220656 -0.186629E-05 0.367E-03 1.99 2.8 T 6 -143.2220658 -0.165791E-06 0.970E-04 1.99 10.5 T 7 -143.2220658 -0.803936E-09 0.854E-04 1.99 11.9 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.048 sec * total energy : -141.1122381 Eh change -0.2465877E-03 Eh gradient norm : 0.0032814 Eh/α predicted -0.1987127E-03 ( -19.42%) displ. norm : 0.4693617 α lambda -0.2611345E-03 maximum displ.: 0.1933603 α in ANC's #4, #7, #2, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -143.2241798 -0.143224E+03 0.496E-02 2.00 0.0 T 2 -143.2241807 -0.910159E-06 0.372E-02 2.00 1.0 T 3 -143.2241812 -0.429406E-06 0.322E-02 2.00 1.0 T 4 -143.2241839 -0.269020E-05 0.149E-02 2.00 1.0 T 5 -143.2241854 -0.158629E-05 0.366E-03 2.00 2.8 T 6 -143.2241856 -0.164987E-06 0.953E-04 2.00 10.7 T 7 -143.2241856 0.272962E-08 0.867E-04 2.00 11.7 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.048 sec * total energy : -141.1124375 Eh change -0.1993875E-03 Eh gradient norm : 0.0039262 Eh/α predicted -0.1593347E-03 ( -20.09%) displ. norm : 0.4537073 α lambda -0.2064825E-03 maximum displ.: 0.1852878 α in ANC's #4, #7, #2, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -143.2238106 -0.143224E+03 0.468E-02 2.00 0.0 T 2 -143.2238080 0.257537E-05 0.366E-02 2.00 1.0 T 3 -143.2238091 -0.111776E-05 0.315E-02 2.00 1.0 T 4 -143.2238137 -0.460695E-05 0.221E-02 2.00 1.0 T 5 -143.2238157 -0.196753E-05 0.324E-03 2.00 3.1 T 6 -143.2238158 -0.150045E-06 0.102E-03 2.00 10.0 T 7 -143.2238159 -0.561300E-08 0.902E-04 2.00 11.3 T 8 -143.2238159 -0.621736E-08 0.252E-04 2.00 40.3 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.048 sec * total energy : -141.1125922 Eh change -0.1547356E-03 Eh gradient norm : 0.0035528 Eh/α predicted -0.1244944E-03 ( -19.54%) displ. norm : 0.3786274 α lambda -0.1615527E-03 maximum displ.: 0.1473928 α in ANC's #7, #4, #2, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -143.2260931 -0.143226E+03 0.422E-02 2.00 0.0 T 2 -143.2260910 0.213990E-05 0.348E-02 2.00 1.0 T 3 -143.2260938 -0.280683E-05 0.298E-02 2.00 1.0 T 4 -143.2260969 -0.308122E-05 0.160E-02 2.00 1.0 T 5 -143.2260982 -0.132455E-05 0.411E-03 2.00 2.5 T 6 -143.2260984 -0.205972E-06 0.127E-03 2.00 8.0 T 7 -143.2260984 0.139332E-08 0.993E-04 2.00 10.2 T 8 -143.2260984 -0.234137E-07 0.286E-04 2.00 35.4 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.048 sec * total energy : -141.1127083 Eh change -0.1160660E-03 Eh gradient norm : 0.0029543 Eh/α predicted -0.9236044E-04 ( -20.42%) displ. norm : 0.3839882 α lambda -0.1280713E-03 maximum displ.: 0.1597803 α in ANC's #7, #4, #2, ... * RMSD in coord.: 0.7360751 α energy gain -0.2941049E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9605890203230650E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010059 0.010127 0.010159 0.010296 0.010391 0.010516 0.010563 0.010729 0.010819 0.010953 0.011111 Highest eigenvalues 2.159947 2.160642 2.162057 2.245717 2.246917 2.250789 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -143.2239232 -0.143224E+03 0.423E-02 2.00 0.0 T 2 -143.2239205 0.268182E-05 0.380E-02 2.00 1.0 T 3 -143.2239260 -0.546200E-05 0.256E-02 2.00 1.0 T 4 -143.2239273 -0.132649E-05 0.163E-02 2.00 1.0 T 5 -143.2239285 -0.119738E-05 0.431E-03 2.00 2.4 T 6 -143.2239287 -0.178551E-06 0.103E-03 2.00 9.9 T 7 -143.2239287 -0.816573E-08 0.872E-04 2.00 11.6 T 8 -143.2239287 -0.809678E-08 0.297E-04 2.00 34.2 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.048 sec * total energy : -141.1128012 Eh change -0.9296275E-04 Eh gradient norm : 0.0030039 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0595515 α lambda -0.6170631E-04 maximum displ.: 0.0244096 α in ANC's #15, #16, #20, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -143.2250542 -0.143225E+03 0.110E-02 2.00 0.0 T 2 -143.2250540 0.156517E-06 0.128E-02 2.00 1.0 T 3 -143.2250546 -0.583517E-06 0.600E-03 2.00 1.7 T 4 -143.2250546 0.558253E-07 0.265E-03 2.00 3.8 T 5 -143.2250547 -0.134358E-06 0.152E-03 2.00 6.7 T 6 -143.2250547 -0.205793E-07 0.327E-04 2.00 31.0 T 7 -143.2250547 -0.584066E-09 0.295E-04 2.00 34.4 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.048 sec * total energy : -141.1128490 Eh change -0.4781312E-04 Eh gradient norm : 0.0016638 Eh/α predicted -0.3096585E-04 ( -35.24%) displ. norm : 0.3194578 α lambda -0.1635430E-03 maximum displ.: 0.1407326 α in ANC's #15, #6, #16, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -143.2282682 -0.143228E+03 0.611E-02 2.00 0.0 T 2 -143.2282615 0.663414E-05 0.684E-02 2.00 1.0 T 3 -143.2282763 -0.147703E-04 0.335E-02 2.00 1.0 T 4 -143.2282770 -0.708299E-06 0.239E-02 2.01 1.0 T 5 -143.2282798 -0.284609E-05 0.651E-03 2.01 1.6 T 6 -143.2282802 -0.320772E-06 0.131E-03 2.01 7.7 T 7 -143.2282802 -0.396733E-08 0.164E-03 2.01 6.2 T 8 -143.2282802 -0.123311E-07 0.359E-04 2.01 28.3 T 9 -143.2282802 -0.214740E-08 0.236E-04 2.01 43.0 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.048 sec * total energy : -141.1128817 Eh change -0.3264545E-04 Eh gradient norm : 0.0068088 Eh/α predicted -0.8548100E-04 ( 161.85%) displ. norm : 0.0486706 α lambda -0.1164017E-03 maximum displ.: 0.0178620 α in ANC's #11, #15, #16, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -143.2264793 -0.143226E+03 0.211E-02 2.00 0.0 T 2 -143.2264795 -0.212683E-06 0.251E-02 2.00 1.0 T 3 -143.2264814 -0.187002E-05 0.776E-03 2.00 1.3 T 4 -143.2264813 0.153952E-06 0.576E-03 2.00 1.8 T 5 -143.2264815 -0.269789E-06 0.295E-03 2.00 3.4 T 6 -143.2264816 -0.572315E-07 0.586E-04 2.00 17.3 T 7 -143.2264816 -0.318863E-08 0.359E-04 2.00 28.3 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.048 sec * total energy : -141.1129609 Eh change -0.7927063E-04 Eh gradient norm : 0.0038006 Eh/α predicted -0.5834240E-04 ( -26.40%) displ. norm : 0.0642484 α lambda -0.6571328E-04 maximum displ.: 0.0220456 α in ANC's #1, #15, #6, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -143.2247068 -0.143225E+03 0.222E-02 2.00 0.0 T 2 -143.2247048 0.201649E-05 0.350E-02 2.00 1.0 T 3 -143.2247084 -0.365894E-05 0.700E-03 2.00 1.4 T 4 -143.2247083 0.172593E-06 0.769E-03 2.00 1.3 T 5 -143.2247085 -0.264319E-06 0.216E-03 2.00 4.7 T 6 -143.2247086 -0.494026E-07 0.787E-04 2.00 12.9 T 7 -143.2247086 -0.435767E-08 0.286E-04 2.00 35.5 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.048 sec * total energy : -141.1130055 Eh change -0.4452817E-04 Eh gradient norm : 0.0010504 Eh/α predicted -0.3299270E-04 ( -25.91%) displ. norm : 0.1714301 α lambda -0.4127660E-04 maximum displ.: 0.0699200 α in ANC's #15, #6, #1, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -143.2232450 -0.143223E+03 0.321E-02 2.00 0.0 T 2 -143.2232415 0.353009E-05 0.473E-02 2.00 1.0 T 3 -143.2232476 -0.617382E-05 0.117E-02 2.00 1.0 T 4 -143.2232472 0.461145E-06 0.110E-02 2.00 1.0 T 5 -143.2232478 -0.597790E-06 0.291E-03 2.00 3.5 T 6 -143.2232479 -0.940684E-07 0.106E-03 2.00 9.6 T 7 -143.2232479 -0.752360E-08 0.401E-04 2.00 25.3 T 8 -143.2232479 -0.325741E-09 0.124E-04 2.00 81.8 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.048 sec * total energy : -141.1130495 Eh change -0.4405639E-04 Eh gradient norm : 0.0025897 Eh/α predicted -0.2090906E-04 ( -52.54%) displ. norm : 0.1791915 α lambda -0.4949447E-04 maximum displ.: 0.0734940 α in ANC's #15, #1, #6, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -143.2231996 -0.143223E+03 0.250E-02 2.00 0.0 T 2 -143.2231981 0.148835E-05 0.308E-02 2.00 1.0 T 3 -143.2232006 -0.248713E-05 0.118E-02 2.00 1.0 T 4 -143.2232005 0.103577E-06 0.698E-03 2.00 1.5 T 5 -143.2232007 -0.272998E-06 0.158E-03 2.00 6.4 T 6 -143.2232008 -0.268252E-07 0.652E-04 2.00 15.6 T 7 -143.2232008 -0.312303E-08 0.383E-04 2.00 26.5 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.048 sec * total energy : -141.1130920 Eh change -0.4251540E-04 Eh gradient norm : 0.0025535 Eh/α predicted -0.2554218E-04 ( -39.92%) displ. norm : 0.3380511 α lambda -0.7944201E-04 maximum displ.: 0.1390307 α in ANC's #1, #15, #6, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -143.2235291 -0.143224E+03 0.445E-02 2.00 0.0 T 2 -143.2235255 0.365865E-05 0.499E-02 2.00 1.0 T 3 -143.2235314 -0.593826E-05 0.232E-02 2.00 1.0 T 4 -143.2235315 -0.802041E-07 0.101E-02 2.00 1.0 T 5 -143.2235322 -0.708526E-06 0.194E-03 2.00 5.2 T 6 -143.2235323 -0.441035E-07 0.997E-04 2.00 10.2 T 7 -143.2235323 -0.891202E-08 0.743E-04 2.00 13.7 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.048 sec * total energy : -141.1131487 Eh change -0.5662349E-04 Eh gradient norm : 0.0017326 Eh/α predicted -0.4426126E-04 ( -21.83%) displ. norm : 0.3378211 α lambda -0.3320749E-04 maximum displ.: 0.1536915 α in ANC's #1, #6, #15, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -143.2244554 -0.143224E+03 0.415E-02 2.00 0.0 T 2 -143.2244535 0.186945E-05 0.397E-02 2.00 1.0 T 3 -143.2244563 -0.276258E-05 0.250E-02 2.00 1.0 T 4 -143.2244570 -0.697651E-06 0.770E-03 2.00 1.3 T 5 -143.2244576 -0.575383E-06 0.130E-03 2.00 7.8 T 6 -143.2244576 -0.222894E-07 0.896E-04 2.00 11.3 T 7 -143.2244576 -0.128258E-07 0.723E-04 2.00 14.0 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.048 sec * total energy : -141.1131786 Eh change -0.2991376E-04 Eh gradient norm : 0.0008585 Eh/α predicted -0.1744620E-04 ( -41.68%) displ. norm : 0.0851322 α lambda -0.1403996E-04 maximum displ.: 0.0510986 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -143.2258177 -0.143226E+03 0.101E-02 2.00 0.0 T 2 -143.2258176 0.108862E-06 0.894E-03 2.00 1.1 T 3 -143.2258177 -0.114160E-06 0.755E-03 2.00 1.3 T 4 -143.2258179 -0.164876E-06 0.343E-03 2.00 3.0 T 5 -143.2258179 -0.614247E-07 0.100E-03 2.00 10.1 T 6 -143.2258179 -0.890032E-08 0.247E-04 2.00 41.1 T 7 -143.2258179 -0.336456E-09 0.202E-04 2.00 50.2 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.048 sec * total energy : -141.1131967 Eh change -0.1814096E-04 Eh gradient norm : 0.0007319 Eh/α predicted -0.7043108E-05 ( -61.18%) displ. norm : 0.1781750 α lambda -0.3210652E-04 maximum displ.: 0.0973715 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -143.2265918 -0.143227E+03 0.233E-02 2.00 0.0 T 2 -143.2265903 0.152419E-05 0.289E-02 2.00 1.0 T 3 -143.2265930 -0.272551E-05 0.112E-02 2.00 1.0 T 4 -143.2265929 0.126469E-06 0.973E-03 2.00 1.0 T 5 -143.2265932 -0.336854E-06 0.221E-03 2.00 4.6 T 6 -143.2265933 -0.495215E-07 0.715E-04 2.00 14.2 T 7 -143.2265933 -0.408946E-08 0.372E-04 2.00 27.3 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.048 sec * total energy : -141.1132342 Eh change -0.3745750E-04 Eh gradient norm : 0.0013308 Eh/α predicted -0.1628032E-04 ( -56.54%) displ. norm : 0.2470274 α lambda -0.3147889E-04 maximum displ.: 0.1389889 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -143.2262037 -0.143226E+03 0.294E-02 2.00 0.0 T 2 -143.2262022 0.151409E-05 0.324E-02 2.00 1.0 T 3 -143.2262048 -0.262430E-05 0.150E-02 2.00 1.0 T 4 -143.2262047 0.146630E-06 0.118E-02 2.00 1.0 T 5 -143.2262052 -0.548942E-06 0.170E-03 2.00 6.0 T 6 -143.2262053 -0.305542E-07 0.851E-04 2.00 11.9 T 7 -143.2262053 -0.547246E-08 0.457E-04 2.00 22.2 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.048 sec * total energy : -141.1132695 Eh change -0.3531412E-04 Eh gradient norm : 0.0015529 Eh/α predicted -0.1616888E-04 ( -54.21%) displ. norm : 0.2460786 α lambda -0.2618940E-04 maximum displ.: 0.1433473 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -143.2255872 -0.143226E+03 0.265E-02 2.00 0.0 T 2 -143.2255865 0.640470E-06 0.258E-02 2.00 1.0 T 3 -143.2255877 -0.115082E-05 0.151E-02 2.00 1.0 T 4 -143.2255877 -0.554346E-07 0.899E-03 2.00 1.1 T 5 -143.2255881 -0.381514E-06 0.902E-04 2.00 11.3 T 6 -143.2255881 -0.114481E-07 0.699E-04 2.00 14.5 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.048 sec * total energy : -141.1132998 Eh change -0.3033608E-04 Eh gradient norm : 0.0012398 Eh/α predicted -0.1344966E-04 ( -55.66%) displ. norm : 0.2548212 α lambda -0.2657751E-04 maximum displ.: 0.1521856 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -143.2247262 -0.143225E+03 0.270E-02 2.00 0.0 T 2 -143.2247261 0.586126E-07 0.218E-02 2.00 1.0 T 3 -143.2247263 -0.192328E-06 0.184E-02 2.00 1.0 T 4 -143.2247267 -0.416744E-06 0.589E-03 2.00 1.7 T 5 -143.2247270 -0.283306E-06 0.128E-03 2.00 7.9 T 6 -143.2247270 -0.209661E-07 0.504E-04 2.00 20.1 T 7 -143.2247270 0.704858E-10 0.512E-04 2.00 19.8 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.048 sec * total energy : -141.1133323 Eh change -0.3248690E-04 Eh gradient norm : 0.0007655 Eh/α predicted -0.1367556E-04 ( -57.90%) displ. norm : 0.2739782 α lambda -0.2661241E-04 maximum displ.: 0.1662917 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -143.2243256 -0.143224E+03 0.282E-02 2.00 0.0 T 2 -143.2243259 -0.355687E-06 0.199E-02 2.00 1.0 T 3 -143.2243253 0.650144E-06 0.224E-02 2.00 1.0 T 4 -143.2243264 -0.105883E-05 0.496E-03 2.00 2.0 T 5 -143.2243267 -0.320722E-06 0.202E-03 2.00 5.0 T 6 -143.2243267 -0.340555E-07 0.492E-04 2.00 20.6 T 7 -143.2243267 0.172548E-09 0.537E-04 2.00 18.9 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.048 sec * total energy : -141.1133646 Eh change -0.3226302E-04 Eh gradient norm : 0.0008386 Eh/α predicted -0.1375292E-04 ( -57.37%) displ. norm : 0.2654282 α lambda -0.2262271E-04 maximum displ.: 0.1641772 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -143.2242324 -0.143224E+03 0.283E-02 2.00 0.0 T 2 -143.2242327 -0.329487E-06 0.204E-02 2.00 1.0 T 3 -143.2242321 0.578602E-06 0.226E-02 2.00 1.0 T 4 -143.2242331 -0.101999E-05 0.546E-03 2.00 1.9 T 5 -143.2242335 -0.385936E-06 0.236E-03 2.00 4.3 T 6 -143.2242336 -0.457899E-07 0.497E-04 2.00 20.4 T 7 -143.2242336 0.582787E-09 0.575E-04 2.00 17.7 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.048 sec * total energy : -141.1133925 Eh change -0.2792311E-04 Eh gradient norm : 0.0010109 Eh/α predicted -0.1166858E-04 ( -58.21%) displ. norm : 0.2550126 α lambda -0.2148291E-04 maximum displ.: 0.1608653 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -143.2246090 -0.143225E+03 0.270E-02 2.00 0.0 T 2 -143.2246089 0.108868E-06 0.222E-02 2.00 1.0 T 3 -143.2246091 -0.198473E-06 0.198E-02 2.00 1.0 T 4 -143.2246097 -0.596777E-06 0.742E-03 2.00 1.4 T 5 -143.2246101 -0.389471E-06 0.203E-03 2.00 5.0 T 6 -143.2246102 -0.476240E-07 0.514E-04 2.00 19.8 T 7 -143.2246102 -0.200771E-09 0.557E-04 2.00 18.2 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.048 sec * total energy : -141.1134191 Eh change -0.2659074E-04 Eh gradient norm : 0.0009977 Eh/α predicted -0.1105674E-04 ( -58.42%) displ. norm : 0.2553161 α lambda -0.2225933E-04 maximum displ.: 0.1638444 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -143.2251781 -0.143225E+03 0.291E-02 2.00 0.0 T 2 -143.2251775 0.592799E-06 0.266E-02 2.00 1.0 T 3 -143.2251785 -0.939665E-06 0.190E-02 2.00 1.0 T 4 -143.2251788 -0.301397E-06 0.908E-03 2.00 1.1 T 5 -143.2251792 -0.436798E-06 0.184E-03 2.00 5.5 T 6 -143.2251792 -0.423329E-07 0.616E-04 2.00 16.5 T 7 -143.2251792 -0.801833E-09 0.565E-04 2.00 18.0 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.048 sec * total energy : -141.1134463 Eh change -0.2723441E-04 Eh gradient norm : 0.0008000 Eh/α predicted -0.1145622E-04 ( -57.93%) displ. norm : 0.2557533 α lambda -0.2118812E-04 maximum displ.: 0.1664805 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -143.2255116 -0.143226E+03 0.297E-02 2.00 0.0 T 2 -143.2255106 0.107879E-05 0.302E-02 2.00 1.0 T 3 -143.2255123 -0.175745E-05 0.174E-02 2.00 1.0 T 4 -143.2255124 -0.513454E-07 0.103E-02 2.00 1.0 T 5 -143.2255128 -0.478962E-06 0.156E-03 2.00 6.5 T 6 -143.2255129 -0.335030E-07 0.726E-04 2.00 14.0 T 7 -143.2255129 -0.210420E-08 0.491E-04 2.00 20.7 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.048 sec * total energy : -141.1134723 Eh change -0.2599230E-04 Eh gradient norm : 0.0006506 Eh/α predicted -0.1090322E-04 ( -58.05%) displ. norm : 0.2345616 α lambda -0.1753514E-04 maximum displ.: 0.1551481 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -143.2258273 -0.143226E+03 0.277E-02 2.00 0.0 T 2 -143.2258261 0.113917E-05 0.283E-02 2.00 1.0 T 3 -143.2258278 -0.172295E-05 0.161E-02 2.00 1.0 T 4 -143.2258279 -0.681572E-07 0.103E-02 2.00 1.0 T 5 -143.2258283 -0.417756E-06 0.129E-03 2.00 7.9 T 6 -143.2258283 -0.208487E-07 0.793E-04 2.00 12.8 T 7 -143.2258284 -0.661191E-08 0.381E-04 2.00 26.7 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.048 sec * total energy : -141.1134942 Eh change -0.2183713E-04 Eh gradient norm : 0.0006594 Eh/α predicted -0.8984336E-05 ( -58.86%) displ. norm : 0.2066641 α lambda -0.1480573E-04 maximum displ.: 0.1383624 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -143.2258855 -0.143226E+03 0.242E-02 2.00 0.0 T 2 -143.2258851 0.447965E-06 0.222E-02 2.00 1.0 T 3 -143.2258857 -0.682819E-06 0.149E-02 2.00 1.0 T 4 -143.2258859 -0.181554E-06 0.720E-03 2.00 1.4 T 5 -143.2258862 -0.258944E-06 0.767E-04 2.00 13.2 T 6 -143.2258862 -0.110254E-07 0.570E-04 2.00 17.8 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.048 sec * total energy : -141.1135135 Eh change -0.1937473E-04 Eh gradient norm : 0.0006334 Eh/α predicted -0.7547621E-05 ( -61.04%) displ. norm : 0.2129753 α lambda -0.1564434E-04 maximum displ.: 0.1430240 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -143.2256974 -0.143226E+03 0.243E-02 2.00 0.0 T 2 -143.2256973 0.103649E-06 0.187E-02 2.00 1.0 T 3 -143.2256971 0.207679E-06 0.181E-02 2.00 1.0 T 4 -143.2256978 -0.687574E-06 0.600E-03 2.00 1.7 T 5 -143.2256980 -0.205815E-06 0.838E-04 2.00 12.1 T 6 -143.2256980 -0.102555E-07 0.470E-04 2.00 21.6 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.048 sec * total energy : -141.1135345 Eh change -0.2093393E-04 Eh gradient norm : 0.0006053 Eh/α predicted -0.7983645E-05 ( -61.86%) displ. norm : 0.2564524 α lambda -0.1881984E-04 maximum displ.: 0.1723046 α in ANC's #1, #3, #2, ... * RMSD in coord.: 0.4062516 α energy gain -0.8262141E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9594132011085832E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010057 0.010132 0.010180 0.010298 0.010422 0.010494 0.010567 0.010727 0.010851 0.010979 0.011174 Highest eigenvalues 2.159681 2.161339 2.161385 2.246720 2.247899 2.250276 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -143.2254846 -0.143225E+03 0.292E-02 2.00 0.0 T 2 -143.2254849 -0.266287E-06 0.190E-02 2.00 1.0 T 3 -143.2254832 0.170973E-05 0.241E-02 2.00 1.0 T 4 -143.2254852 -0.201249E-05 0.453E-03 2.00 2.2 T 5 -143.2254854 -0.221512E-06 0.119E-03 2.00 8.5 T 6 -143.2254854 -0.120964E-07 0.452E-04 2.00 22.5 T 7 -143.2254854 -0.302256E-08 0.563E-04 2.00 18.0 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.048 sec * total energy : -141.1135590 Eh change -0.2453740E-04 Eh gradient norm : 0.0006044 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0271347 α lambda -0.4932842E-05 maximum displ.: 0.0151276 α in ANC's #1, #10, #12, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -143.2255772 -0.143226E+03 0.545E-03 2.00 0.0 T 2 -143.2255772 0.562177E-07 0.568E-03 2.00 1.8 T 3 -143.2255773 -0.935504E-07 0.315E-03 2.00 3.2 T 4 -143.2255773 -0.317789E-08 0.226E-03 2.00 4.5 T 5 -143.2255773 -0.186000E-07 0.308E-04 2.00 32.9 T 6 -143.2255773 -0.121261E-08 0.181E-04 2.00 56.0 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.048 sec * total energy : -141.1135648 Eh change -0.5758813E-05 Eh gradient norm : 0.0004219 Eh/α predicted -0.2473480E-05 ( -57.05%) displ. norm : 0.0950021 α lambda -0.1311651E-04 maximum displ.: 0.0511402 α in ANC's #1, #10, #18, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -143.2256435 -0.143226E+03 0.192E-02 2.00 0.0 T 2 -143.2256429 0.601677E-06 0.215E-02 2.00 1.0 T 3 -143.2256442 -0.130338E-05 0.923E-03 2.00 1.1 T 4 -143.2256441 0.139826E-06 0.837E-03 2.00 1.2 T 5 -143.2256444 -0.305885E-06 0.159E-03 2.00 6.4 T 6 -143.2256444 -0.308867E-07 0.474E-04 2.00 21.4 T 7 -143.2256444 -0.162311E-08 0.314E-04 2.00 32.4 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.048 sec * total energy : -141.1135744 Eh change -0.9662379E-05 Eh gradient norm : 0.0011028 Eh/α predicted -0.6587630E-05 ( -31.82%) displ. norm : 0.1021028 α lambda -0.1331080E-04 maximum displ.: 0.0560202 α in ANC's #1, #10, #9, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -143.2253929 -0.143225E+03 0.168E-02 2.00 0.0 T 2 -143.2253929 0.501871E-09 0.150E-02 2.00 1.0 T 3 -143.2253935 -0.589294E-06 0.112E-02 2.00 1.0 T 4 -143.2253936 -0.102755E-06 0.484E-03 2.00 2.1 T 5 -143.2253938 -0.217286E-06 0.241E-03 2.00 4.2 T 6 -143.2253938 -0.405296E-07 0.423E-04 2.00 24.0 T 7 -143.2253938 0.120195E-09 0.419E-04 2.00 24.2 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.048 sec * total energy : -141.1135783 Eh change -0.3877189E-05 Eh gradient norm : 0.0012419 Eh/α predicted -0.6686519E-05 ( 72.46%) displ. norm : 0.0256027 α lambda -0.8794827E-05 maximum displ.: 0.0118611 α in ANC's #1, #13, #5, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -143.2253608 -0.143225E+03 0.556E-03 2.00 0.0 T 2 -143.2253608 0.109239E-07 0.556E-03 2.00 1.8 T 3 -143.2253609 -0.918627E-07 0.349E-03 2.00 2.9 T 4 -143.2253609 -0.589131E-08 0.199E-03 2.00 5.1 T 5 -143.2253610 -0.221478E-07 0.607E-04 2.00 16.7 T 6 -143.2253610 -0.397623E-08 0.217E-04 2.00 46.7 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.048 sec * total energy : -141.1135877 Eh change -0.9348891E-05 Eh gradient norm : 0.0005611 Eh/α predicted -0.4399177E-05 ( -52.94%) displ. norm : 0.0612342 α lambda -0.8227420E-05 maximum displ.: 0.0365140 α in ANC's #1, #5, #7, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -143.2254266 -0.143225E+03 0.925E-03 2.00 0.0 T 2 -143.2254266 0.606308E-07 0.853E-03 2.00 1.2 T 3 -143.2254267 -0.165734E-06 0.576E-03 2.00 1.8 T 4 -143.2254268 -0.534755E-07 0.353E-03 2.00 2.9 T 5 -143.2254268 -0.466204E-07 0.708E-04 2.00 14.3 T 6 -143.2254268 -0.529852E-08 0.247E-04 2.00 41.1 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.048 sec * total energy : -141.1135968 Eh change -0.9135587E-05 Eh gradient norm : 0.0005107 Eh/α predicted -0.4121007E-05 ( -54.89%) displ. norm : 0.1030649 α lambda -0.8046060E-05 maximum displ.: 0.0632831 α in ANC's #1, #5, #7, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -143.2254594 -0.143225E+03 0.140E-02 2.00 0.0 T 2 -143.2254594 0.394626E-07 0.107E-02 2.00 1.0 T 3 -143.2254593 0.105606E-06 0.105E-02 2.00 1.0 T 4 -143.2254597 -0.430680E-06 0.408E-03 2.00 2.5 T 5 -143.2254598 -0.942907E-07 0.112E-03 2.00 9.0 T 6 -143.2254598 -0.110253E-07 0.229E-04 2.00 44.4 T 7 -143.2254598 0.853703E-09 0.235E-04 2.00 43.3 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.048 sec * total energy : -141.1136064 Eh change -0.9658323E-05 Eh gradient norm : 0.0005994 Eh/α predicted -0.4043402E-05 ( -58.14%) displ. norm : 0.1349422 α lambda -0.8441660E-05 maximum displ.: 0.0828728 α in ANC's #1, #5, #7, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -143.2254405 -0.143225E+03 0.178E-02 2.00 0.0 T 2 -143.2254404 0.105681E-06 0.138E-02 2.00 1.0 T 3 -143.2254402 0.257590E-06 0.143E-02 2.00 1.0 T 4 -143.2254409 -0.708446E-06 0.170E-03 2.00 6.0 T 5 -143.2254409 -0.776186E-07 0.148E-03 2.00 6.9 T 6 -143.2254410 -0.183508E-07 0.325E-04 2.00 31.2 T 7 -143.2254410 0.508464E-10 0.330E-04 2.00 30.8 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.048 sec * total energy : -141.1136168 Eh change -0.1031611E-04 Eh gradient norm : 0.0004900 Eh/α predicted -0.4256051E-05 ( -58.74%) displ. norm : 0.1355081 α lambda -0.7132179E-05 maximum displ.: 0.0844640 α in ANC's #1, #5, #7, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -143.2254950 -0.143225E+03 0.177E-02 2.00 0.0 T 2 -143.2254947 0.266847E-06 0.152E-02 2.00 1.0 T 3 -143.2254948 -0.127866E-06 0.128E-02 2.00 1.0 T 4 -143.2254953 -0.440750E-06 0.239E-03 2.00 4.2 T 5 -143.2254953 -0.669806E-07 0.945E-04 2.00 10.7 T 6 -143.2254953 -0.728812E-08 0.308E-04 2.00 33.0 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.048 sec * total energy : -141.1136254 Eh change -0.8630096E-05 Eh gradient norm : 0.0002803 Eh/α predicted -0.3595846E-05 ( -58.33%) displ. norm : 0.1004022 α lambda -0.4563584E-05 maximum displ.: 0.0656392 α in ANC's #1, #5, #7, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -143.2255326 -0.143226E+03 0.130E-02 2.00 0.0 T 2 -143.2255324 0.197910E-06 0.114E-02 2.00 1.0 T 3 -143.2255325 -0.112598E-06 0.919E-03 2.00 1.1 T 4 -143.2255327 -0.220971E-06 0.311E-03 2.00 3.3 T 5 -143.2255327 -0.512687E-07 0.488E-04 2.00 20.8 T 6 -143.2255327 -0.206643E-08 0.266E-04 2.00 38.1 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.048 sec * total energy : -141.1136310 Eh change -0.5632527E-05 Eh gradient norm : 0.0002338 Eh/α predicted -0.2293260E-05 ( -59.29%) displ. norm : 0.0638868 α lambda -0.3193032E-05 maximum displ.: 0.0446950 α in ANC's #1, #5, #8, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -143.2255932 -0.143226E+03 0.740E-03 2.00 0.0 T 2 -143.2255932 0.320838E-07 0.570E-03 2.00 1.8 T 3 -143.2255932 0.501716E-07 0.579E-03 2.00 1.8 T 4 -143.2255933 -0.131725E-06 0.177E-03 2.00 5.7 T 5 -143.2255933 -0.175636E-07 0.381E-04 2.00 26.6 T 6 -143.2255933 -0.120951E-08 0.155E-04 2.00 65.7 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.048 sec * total energy : -141.1136353 Eh change -0.4225650E-05 Eh gradient norm : 0.0002378 Eh/α predicted -0.1603649E-05 ( -62.05%) displ. norm : 0.0618786 α lambda -0.3737088E-05 maximum displ.: 0.0433965 α in ANC's #1, #8, #3, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 53 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0303375 Eh -19.0371 kcal/mol total RMSD : 0.9696442 a0 0.5131 Å total power (kW/mol): -1.5028504 (step) -9.1488 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 8.706 sec optimizer setup ... 0 min, 0.001 sec ( 0.015%) model hessian ... 0 min, 0.425 sec ( 4.884%) ANC generation ... 0 min, 0.029 sec ( 0.332%) coordinate transformation ... 0 min, 0.004 sec ( 0.041%) single point calculation ... 0 min, 8.121 sec ( 93.278%) optimization log ... 0 min, 0.027 sec ( 0.309%) hessian update ... 0 min, 0.005 sec ( 0.056%) rational function ... 0 min, 0.021 sec ( 0.237%) ================ final structure: ================ 97 xtb: 6.5.1 (b24c23e) N -2.88512446456228 2.71968353466649 4.31921268342438 Mo -4.12043012151601 3.64230122204598 5.45627728135181 N -4.80382298230155 2.57652621005182 6.88370635659958 C -3.99183100979222 1.97385371923391 7.92456448466836 C -2.53327054114816 2.05645578892142 7.48044962785750 N -2.35157938018808 3.32447214657430 6.76112519328263 C -1.15733049708072 3.27410183653027 5.90888657197180 C -1.49684606151750 2.45629282383745 4.66583999849279 C -2.25748712572765 4.44422457654562 7.70761736325518 C -2.61524613089476 5.72467557811730 6.95917476653898 N -3.68621787860585 5.40777617348659 6.02805134554274 H -0.83059671618260 2.74503746459892 3.83911183328400 H -1.33457787264889 1.38240722845942 4.84414025962251 H -0.90416834691180 4.29508500139855 5.60542898300156 H -0.30057700769210 2.84822553349217 6.44716274942182 H -2.94094048904347 6.49107283878700 7.67645546496510 H -1.74096655068828 6.13265432969542 6.42891786470557 H -2.98880974847272 4.28967120686866 8.50614100875046 H -1.25730660636224 4.50350888161580 8.15563627817847 H -4.27268548072251 0.92118605482899 8.07591499497250 H -4.14643348339999 2.49009213341741 8.88515518051316 H -2.32623970669079 1.23095632843605 6.79262347913716 H -1.84768388743153 1.98121389388304 8.33411443959423 C -3.22526059650138 2.12711409949074 3.03577879664369 C -3.58798000027828 0.63489437012146 3.13300750528279 C -5.00247927298159 0.42933451196094 3.69598014745530 C -6.05180135907187 0.69640851997333 2.65607800434879 N -6.69812094393912 1.83812705025523 2.74518081515565 C -7.61818005763844 2.12202700229277 1.81397280625373 N -7.94853777263598 1.38520739877644 0.79671897824816 C -7.31713002926545 0.19604997534816 0.66783857249882 C -7.64744952415762 -0.64160913119466 -0.41626679902499 C -7.02624129518632 -1.85175564346912 -0.55655321240067 C -6.06257881894664 -2.27328929184488 0.37498067655966 C -5.71945124449236 -1.48074121028113 1.43577734992793 C -6.33074443391076 -0.22089961290683 1.60670751877993 C -4.33487329959343 6.60875682429113 5.52795317078964 C -3.56713899372869 7.27921496084235 4.37571716024306 C -3.42921692572932 6.36648230201327 3.15873171331872 C -4.72176251940353 6.13699310081309 2.42750522535618 N -5.79100303727085 6.77662409524370 2.84137271988149 C -6.95354933606954 6.52794962520654 2.22744248231548 N -7.16513008922832 5.68949194679099 1.25736188316637 C -6.08292914098093 5.04474860836969 0.76152540459821 C -6.24657107007940 4.16595932825608 -0.32818926641428 C -5.15705612001630 3.53687954399823 -0.86421099915221 C -3.87341097599714 3.75804391429099 -0.33935066345645 C -3.68761679292473 4.59613717849110 0.72649988599439 C -4.78801334356270 5.25505788199191 1.31064148481691 C -6.22507088427692 2.45724379961737 7.15262721877595 C -6.76385793937746 3.71261193714370 7.85534533245081 C -8.27929868726483 3.64484545059784 8.04028781168473 C -9.04868155185734 3.79044234332709 6.75831419075553 N -8.42153289624389 4.30687050385033 5.72473674629654 C -9.09929660304479 4.44625522255545 4.57991783576344 N -10.33237864139420 4.10884731475356 4.35093964966791 C -11.02401301314532 3.58337826402700 5.38905699467050 C -12.37010182475195 3.21368073494296 5.19800471290329 C -13.09025917884499 2.70013542759681 6.24100852098531 C -12.50016358345309 2.53830794710374 7.50531573131942 C -11.19344774924691 2.88317690082945 7.71827078865514 C -10.41706447194366 3.40852789543853 6.66483092373364 H -2.37902533684585 2.23694356062244 2.34241941514268 H -4.08515686813253 2.66244940743962 2.61965855955544 H -2.86911719220697 0.12179498736164 3.77410540873489 H -3.52133531827058 0.19867387212280 2.13553463364148 H -5.11213153444950 -0.59147378540124 4.06393680700953 H -5.15723484765867 1.13465834730201 4.52618598012188 H -8.13184483038793 3.06872948013836 1.92521783718483 H -8.39773545738779 -0.29787954850794 -1.11059335503701 H -7.27870220593185 -2.49679319078146 -1.38451800771826 H -5.59397453041939 -3.23735273195793 0.24717517329910 H -4.98412748839493 -1.81949729890676 2.14808460138023 H -5.33146344832196 6.34324532625061 5.16403078201585 H -4.44725319313934 7.33994968777069 6.34081702434860 H -2.57298268326202 7.57609423446945 4.71439285980988 H -4.11502407063475 8.17626365922394 4.08863244766553 H -2.71227671408042 6.80089567827556 2.45676311786392 H -3.04214573688191 5.38208173616517 3.47594119152240 H -7.80924697869454 7.08148727321243 2.59753577120230 H -7.24054697387944 4.02189137470994 -0.72074820405622 H -5.27894103402139 2.86948597355102 -1.70411679366629 H -3.02867147144695 3.26145772326108 -0.79228609658827 H -2.69634368840545 4.76982016792702 1.11430509695469 H -6.42660722996657 1.57288489266814 7.77250920072165 H -6.75479248336126 2.34613938220445 6.20001184732138 H -6.29636161940830 3.81418034420764 8.83696794125510 H -6.50664445110418 4.57963158823563 7.23540844387997 H -8.54761627628821 2.70032700196845 8.51674014475299 H -8.60064328380311 4.45207279149029 8.70544791088289 H -8.55195705732777 4.88835027941314 3.75578494224128 H -12.79924516345168 3.35596752748057 4.21867890130777 H -14.12246469394093 2.41733381291621 6.09909082280740 H -13.09173138465468 2.13742636717987 8.31452126645947 H -10.75626744444544 2.76111627546768 8.69650819982472 N -5.50459187968415 3.88142508135265 4.47119138843405 H -6.35186432157140 3.95554612480009 3.92281471179780 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9158 N1-C8=1.4549 N1-C24=1.4540 Mo2-N1=1.9158 Mo2-N3=1.9080 Mo2-N6=2.2209 Mo2-N11=1.9059 Mo2-N96=1.7157 N3-Mo2=1.9080 N3-C4=1.4512 N3-C50=1.4514 C4-N3=1.4512 C4-C5=1.5269 C4-H20=1.1000 C4-H21=1.1014 C5-C4=1.5269 C5-N6=1.4691 C5-H22=1.0943 C5-H23=1.0975 N6-Mo2=2.2209 N6-C5=1.4691 N6-C7=1.4680 N6-C9=1.4692 C7-N6=1.4680 C7-C8=1.5262 C7-H14=1.0948 C7-H15=1.0978 C8-N1=1.4549 C8-C7=1.5262 C8-H12=1.1003 C8-H13=1.1006 C9-N6=1.4692 C9-C10=1.5257 C9-H18=1.0938 C9-H19=1.0975 C10-C9=1.5257 C10-N11=1.4541 C10-H16=1.0991 C10-H17=1.1009 N11-Mo2=1.9059 N11-C10=1.4541 N11-C37=1.4537 H12-C8=1.1003 H13-C8=1.1006 H14-C7=1.0948 H15-C7=1.0978 H16-C10=1.0991 H17-C10=1.1009 H18-C9=1.0938 H19-C9=1.0975 H20-C4=1.1000 H21-C4=1.1014 H22-C5=1.0943 H23-C5=1.0975 C24-N1=1.4540 C24-C25=1.5387 C24-H63=1.0995 C24-H64=1.0951 C25-C24=1.5387 C25-C26=1.5362 C25-H65=1.0913 C25-H66=1.0907 C26-C25=1.5362 C26-C27=1.5013 C26-H67=1.0906 C26-H68=1.1003 C27-C26=1.5013 C27-N28=1.3150 C27-C36=1.4214 N28-C27=1.3150 N28-C29=1.3395 C29-N28=1.3395 C29-N30=1.2988 C29-H69=1.0828 N30-C29=1.2988 N30-C31=1.3525 C31-N30=1.3525 C31-C32=1.4093 C31-C36=1.4242 C32-C31=1.4093 C32-C33=1.3675 C32-H70=1.0785 C33-C32=1.3675 C33-C34=1.4050 C33-H71=1.0795 C34-C33=1.4050 C34-C35=1.3679 C34-H72=1.0795 C35-C34=1.3679 C35-C36=1.4107 C35-H73=1.0783 C36-C27=1.4214 C36-C31=1.4242 C36-C35=1.4107 C37-N11=1.4537 C37-C38=1.5384 C37-H74=1.0937 C37-H75=1.0991 C38-C37=1.5384 C38-C39=1.5275 C38-H76=1.0914 C38-H77=1.0896 C39-C38=1.5275 C39-C40=1.5027 C39-H78=1.0934 C39-H79=1.1043 C40-C39=1.5027 C40-N41=1.3129 C40-C49=1.4246 N41-C40=1.3129 N41-C42=1.3380 C42-N41=1.3380 C42-N43=1.2996 C42-H80=1.0842 N43-C42=1.2996 N43-C44=1.3538 C44-N43=1.3538 C44-C45=1.4094 C44-C49=1.4222 C45-C44=1.4094 C45-C46=1.3675 C45-H81=1.0784 C46-C45=1.3675 C46-C47=1.4043 C46-H82=1.0797 C47-C46=1.4043 C47-C48=1.3686 C47-H83=1.0795 C48-C47=1.3686 C48-C49=1.4094 C48-H84=1.0785 C49-C40=1.4246 C49-C44=1.4222 C49-C48=1.4094 C50-N3=1.4514 C50-C51=1.5362 C50-H85=1.0986 C50-H86=1.0956 C51-C50=1.5362 C51-C52=1.5282 C51-H87=1.0920 C51-H88=1.0965 C52-C51=1.5282 C52-C53=1.5022 C52-H89=1.0914 C52-H90=1.0942 C53-C52=1.5022 C53-N54=1.3146 C53-C62=1.4238 N54-C53=1.3146 N54-C55=1.3377 C55-N54=1.3377 C55-N56=1.2988 C55-H91=1.0836 N56-C55=1.2988 N56-C57=1.3536 C57-N56=1.3536 C57-C58=1.4089 C57-C62=1.4236 C58-C57=1.4089 C58-C59=1.3676 C58-H92=1.0787 C59-C58=1.3676 C59-C60=1.4046 C59-H93=1.0796 C60-C59=1.4046 C60-C61=1.3681 C60-H94=1.0796 C61-C60=1.3681 C61-C62=1.4101 C61-H95=1.0784 C62-C53=1.4238 C62-C57=1.4236 C62-C61=1.4101 H63-C24=1.0995 H64-C24=1.0951 H65-C25=1.0913 H66-C25=1.0907 H67-C26=1.0906 H68-C26=1.1003 H69-C29=1.0828 H70-C32=1.0785 H71-C33=1.0795 H72-C34=1.0795 H73-C35=1.0783 H74-C37=1.0937 H75-C37=1.0991 H76-C38=1.0914 H77-C38=1.0896 H78-C39=1.0934 H79-C39=1.1043 H80-C42=1.0842 H81-C45=1.0784 H82-C46=1.0797 H83-C47=1.0795 H84-C48=1.0785 H85-C50=1.0986 H86-C50=1.0956 H87-C51=1.0920 H88-C51=1.0965 H89-C52=1.0914 H90-C52=1.0942 H91-C55=1.0836 H92-C58=1.0787 H93-C59=1.0796 H94-C60=1.0796 H95-C61=1.0784 N96-Mo2=1.7157 N96-H97=1.0120 H97-N96=1.0120 C H Rav=1.0908 sigma=0.0084 Rmin=1.0783 Rmax=1.1043 45 C C Rav=1.4457 sigma=0.0624 Rmin=1.3675 Rmax=1.5387 33 N H Rav=1.0120 sigma=0.0000 Rmin=1.0120 Rmax=1.0120 1 N C Rav=1.3829 sigma=0.0675 Rmin=1.2988 Rmax=1.4692 21 Mo N Rav=1.9332 sigma=0.1624 Rmin=1.7157 Rmax=2.2209 5 selected bond angles (degree) -------------------- C8-N1-Mo2=124.13 C24-N1-Mo2=124.70 C24-N1-C8=111.08 N3-Mo2-N1=113.95 N6-Mo2-N1= 76.48 N6-Mo2-N3= 76.45 N11-Mo2-N1=118.51 N11-Mo2-N3=112.00 N11-Mo2-N6= 76.99 N96-Mo2-N1=104.27 N96-Mo2-N3=102.62 N96-Mo2-N6=179.01 N96-Mo2-N11=103.12 C4-N3-Mo2=124.62 C50-N3-Mo2=122.36 C50-N3-C4=112.39 C5-C4-N3=107.66 H20-C4-N3=110.69 H20-C4-C5=109.61 H21-C4-N3=110.63 H21-C4-C5=111.25 H21-C4-H20=107.02 N6-C5-C4=107.89 H22-C5-C4=108.83 H22-C5-N6=108.66 H23-C5-C4=111.52 H23-C5-N6=111.27 H23-C5-H22=108.60 C5-N6-Mo2=108.22 C7-N6-Mo2=108.16 C7-N6-C5=110.81 C9-N6-Mo2=108.69 C9-N6-C5=110.51 C9-N6-C7=110.37 C8-C7-N6=108.07 H14-C7-N6=108.48 H14-C7-C8=108.99 H15-C7-N6=111.32 H15-C7-C8=111.41 H15-C7-H14=108.50 C7-C8-N1=108.02 H12-C8-N1=110.56 H12-C8-C7=109.67 H13-C8-N1=110.85 H13-C8-C7=110.98 H13-C8-H12=106.77 C10-C9-N6=107.97 H18-C9-N6=108.65 H18-C9-C10=108.66 H19-C9-N6=111.25 H19-C9-C10=111.63 H19-C9-H18=108.60 N11-C10-C9=107.69 H16-C10-C9=109.55 H16-C10-N11=110.59 H17-C10-C9=111.17 H17-C10-N11=110.93 H17-C10-H16=106.93 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=282.63 N3-Mo2-N1-C24= 99.02 N6-Mo2-N1-C8=350.89 N6-Mo2-N1-C24=167.28 N11-Mo2-N1-C8= 57.68 N11-Mo2-N1-C24=234.07 N96-Mo2-N1-C8=171.55 N96-Mo2-N1-C24=347.94 C4-N3-Mo2-N1= 60.90 C4-N3-Mo2-N6=352.62 C4-N3-Mo2-N11=282.93 C4-N3-Mo2-N96=172.98 C50-N3-Mo2-N1=231.12 C50-N3-Mo2-N6=162.85 C50-N3-Mo2-N11= 93.16 C50-N3-Mo2-N96=343.20 C5-C4-N3-Mo2=346.46 C5-C4-N3-C50=175.39 H20-C4-N3-Mo2=226.67 H20-C4-N3-C50= 55.60 H21-C4-N3-Mo2=108.22 H21-C4-N3-C50=297.14 N6-C5-C4-N3= 35.99 N6-C5-C4-H20=156.46 N6-C5-C4-H21=274.62 H22-C5-C4-N3=278.26 H22-C5-C4-H20= 38.73 H22-C5-C4-H21=156.89 H23-C5-C4-N3=158.48 H23-C5-C4-H20=278.95 H23-C5-C4-H21= 37.11 C5-N6-Mo2-N1=268.28 C5-N6-Mo2-N3= 27.45 C5-N6-Mo2-N11=144.26 C5-N6-Mo2-N96= 48.00 C7-N6-Mo2-N1= 28.38 C7-N6-Mo2-N3=147.55 C7-N6-Mo2-N11=264.37 C7-N6-Mo2-N96=168.11 C9-N6-Mo2-N1=148.23 C9-N6-Mo2-N3=267.40 C9-N6-Mo2-N11= 24.22 C9-N6-Mo2-N96=287.96 Mo2-N6-C5-C4=318.62 Mo2-N6-C5-H22= 76.46 Mo2-N6-C5-H23=195.98 C7-N6-C5-C4=200.18 C7-N6-C5-H22=318.02 C7-N6-C5-H23= 77.55 C9-N6-C5-C4= 77.52 C9-N6-C5-H22=195.36 C9-N6-C5-H23=314.89 C8-C7-N6-Mo2=318.43 C8-C7-N6-C5= 76.90 C8-C7-N6-C9=199.64 H14-C7-N6-Mo2= 76.46 H14-C7-N6-C5=194.93 H14-C7-N6-C9=317.67 H15-C7-N6-Mo2=195.77 H15-C7-N6-C5=314.24 H15-C7-N6-C9= 76.98 C7-C8-N1-Mo2=348.57 C7-C8-N1-C24=171.75 H12-C8-N1-Mo2=228.56 H12-C8-N1-C24= 51.74 H13-C8-N1-Mo2=110.36 H13-C8-N1-C24=293.54 N1-C8-C7-N6= 35.05 N1-C8-C7-H14=277.34 N1-C8-C7-H15=157.65 H12-C8-C7-N6=155.61 H12-C8-C7-H14= 37.91 H12-C8-C7-H15=278.21 H13-C8-C7-N6=273.34 H13-C8-C7-H14=155.63 H13-C8-C7-H15= 35.94 C10-C9-N6-Mo2=320.37 C10-C9-N6-C5=201.75 C10-C9-N6-C7= 78.84 H18-C9-N6-Mo2= 78.05 H18-C9-N6-C5=319.43 H18-C9-N6-C7=196.52 H19-C9-N6-Mo2=197.55 H19-C9-N6-C5= 78.94 H19-C9-N6-C7=316.02 N11-C10-C9-N6= 37.43 N11-C10-C9-H18=279.76 N11-C10-C9-H19=160.02 H16-C10-C9-N6=157.76 H16-C10-C9-H18= 40.08 H16-C10-C9-H19=280.35 H17-C10-C9-N6=275.72 H17-C10-C9-H18=158.05 H17-C10-C9-H19= 38.31 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 256 : : # atomic orbitals 255 : : # shells 149 : : # electrons 262 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -143.2255933 -0.143226E+03 0.134E-04 2.00 0.0 T 2 -143.2255933 0.972506E-09 0.297E-04 2.00 34.2 T 3 -143.2255933 -0.129853E-08 0.513E-05 2.00 198.0 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7294470 -19.8493 ... ... ... ... 125 2.0000 -0.4169102 -11.3447 126 2.0000 -0.4098176 -11.1517 127 2.0000 -0.4079926 -11.1020 128 2.0000 -0.3886823 -10.5766 129 2.0000 -0.3870467 -10.5321 130 2.0000 -0.3857154 -10.4958 131 2.0000 -0.3841602 -10.4535 (HOMO) 132 -0.3106990 -8.4545 (LUMO) 133 -0.3095982 -8.4246 134 -0.3053983 -8.3103 135 -0.2868340 -7.8052 136 -0.2814030 -7.6574 ... ... ... 255 1.6901137 45.9903 ------------------------------------------------------------- HL-Gap 0.0734613 Eh 1.9990 eV Fermi-level -0.3474296 Eh -9.4540 eV SCC (total) 0 d, 0 h, 0 min, 0.102 sec SCC setup ... 0 min, 0.002 sec ( 2.361%) Dispersion ... 0 min, 0.002 sec ( 2.350%) classical contributions ... 0 min, 0.000 sec ( 0.199%) integral evaluation ... 0 min, 0.012 sec ( 11.398%) iterations ... 0 min, 0.037 sec ( 35.729%) molecular gradient ... 0 min, 0.048 sec ( 46.594%) printout ... 0 min, 0.001 sec ( 1.309%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -141.113635252991 Eh :: :: total w/o Gsasa/hb -141.071205024602 Eh :: :: gradient norm 0.000238118351 Eh/a0 :: :: HOMO-LUMO gap 1.998982439435 eV :: ::.................................................:: :: SCC energy -143.225593304458 Eh :: :: -> isotropic ES 0.185273376952 Eh :: :: -> anisotropic ES 0.005229372626 Eh :: :: -> anisotropic XC 0.111013166004 Eh :: :: -> dispersion -0.143196107913 Eh :: :: -> Gsolv -0.097719022055 Eh :: :: -> Gelec -0.055288793666 Eh :: :: -> Gsasa -0.046954108260 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.103766674299 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 : 0.00024 estimated CPU time 55.76 min estimated wall time 4.65 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -6.75 5.57 13.25 17.90 21.08 26.23 eigval : 30.88 35.05 42.73 45.73 47.94 54.02 eigval : 59.23 65.27 77.56 83.57 96.77 102.58 eigval : 109.16 114.28 131.35 156.47 158.72 162.64 eigval : 165.63 177.85 184.92 191.97 201.12 207.66 eigval : 214.11 223.17 224.76 231.63 239.79 241.68 eigval : 243.67 258.08 259.15 283.42 290.10 303.50 eigval : 310.64 314.64 345.40 355.92 360.65 374.77 eigval : 375.98 378.60 380.82 405.00 410.75 421.10 eigval : 424.18 424.30 430.30 435.23 445.05 467.53 eigval : 469.24 471.28 483.51 492.52 495.52 501.47 eigval : 504.86 509.22 513.50 523.49 530.31 541.75 eigval : 543.88 551.44 574.28 578.36 585.12 601.57 eigval : 613.57 615.58 617.64 640.23 645.92 684.90 eigval : 715.94 727.04 728.04 730.23 745.53 746.01 eigval : 762.71 767.30 767.98 771.67 799.45 804.66 eigval : 804.88 805.40 807.28 821.31 853.03 863.16 eigval : 868.07 873.23 874.76 878.34 879.00 879.84 eigval : 881.60 886.98 897.85 899.62 909.02 909.56 eigval : 914.38 916.48 918.83 919.44 929.59 935.50 eigval : 936.68 940.55 950.04 969.74 981.14 984.15 eigval : 998.46 1011.68 1021.51 1027.53 1030.22 1031.42 eigval : 1039.39 1044.88 1054.78 1061.40 1063.72 1068.12 eigval : 1069.11 1069.33 1079.52 1084.96 1087.51 1091.23 eigval : 1098.00 1105.90 1107.86 1110.85 1114.08 1125.36 eigval : 1135.83 1137.54 1140.45 1144.22 1145.05 1150.06 eigval : 1155.36 1171.94 1175.02 1177.71 1181.48 1182.97 eigval : 1187.37 1191.40 1193.66 1194.73 1195.35 1202.09 eigval : 1210.75 1213.16 1228.35 1231.16 1232.09 1233.39 eigval : 1236.28 1239.69 1241.43 1242.94 1246.41 1253.41 eigval : 1262.02 1269.93 1277.10 1281.25 1290.05 1302.28 eigval : 1306.33 1312.99 1319.18 1321.87 1322.64 1323.88 eigval : 1327.49 1328.00 1334.18 1336.52 1337.75 1341.23 eigval : 1341.59 1345.97 1346.55 1347.17 1348.67 1357.79 eigval : 1359.00 1360.12 1387.90 1389.41 1390.72 1404.91 eigval : 1429.19 1433.70 1440.20 1443.82 1444.17 1445.48 eigval : 1448.62 1453.66 1453.85 1457.36 1457.95 1460.24 eigval : 1461.99 1463.14 1485.69 1487.59 1488.19 1488.65 eigval : 1489.68 1490.51 1539.74 1540.14 1541.39 1559.92 eigval : 1561.49 1563.07 1601.70 1602.39 1602.53 2818.48 eigval : 2844.67 2850.52 2851.96 2878.62 2883.71 2884.98 eigval : 2885.25 2887.80 2892.00 2896.82 2913.30 2915.15 eigval : 2918.10 2926.47 2931.12 2941.55 2947.98 2953.90 eigval : 2956.54 2957.09 2961.33 2966.86 2974.27 2980.89 eigval : 2985.12 2986.73 2989.32 2996.92 3016.03 3034.40 eigval : 3039.71 3050.79 3085.23 3085.27 3087.38 3092.32 eigval : 3092.66 3094.13 3102.71 3103.72 3103.79 3108.53 eigval : 3109.50 3112.70 3445.99 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7294472 -19.8493 ... ... ... ... 119 2.0000 -0.4245457 -11.5525 120 2.0000 -0.4240141 -11.5380 121 2.0000 -0.4231037 -11.5132 122 2.0000 -0.4219701 -11.4824 123 2.0000 -0.4209199 -11.4538 124 2.0000 -0.4206181 -11.4456 125 2.0000 -0.4169102 -11.3447 126 2.0000 -0.4098176 -11.1517 127 2.0000 -0.4079927 -11.1020 128 2.0000 -0.3886824 -10.5766 129 2.0000 -0.3870467 -10.5321 130 2.0000 -0.3857155 -10.4959 131 2.0000 -0.3841602 -10.4535 (HOMO) 132 -0.3106990 -8.4546 (LUMO) 133 -0.3095982 -8.4246 134 -0.3053982 -8.3103 135 -0.2868343 -7.8052 136 -0.2814034 -7.6574 137 -0.2751977 -7.4885 138 -0.2733181 -7.4374 139 -0.2700147 -7.3475 140 -0.2352620 -6.4018 141 -0.2331419 -6.3441 142 -0.2293543 -6.2410 ... ... ... 255 1.6901136 45.9903 ------------------------------------------------------------- HL-Gap 0.0734612 Eh 1.9990 eV Fermi-level -0.3474296 Eh -9.4540 eV # Z covCN q C6AA α(0) 1 7 N 2.675 -0.245 26.394 7.630 2 42 Mo 4.962 0.611 357.144 38.869 3 7 N 2.678 -0.239 26.256 7.610 4 6 C 3.834 0.005 20.469 6.437 5 6 C 3.826 -0.015 20.825 6.493 6 7 N 3.537 -0.134 23.889 7.259 7 6 C 3.827 -0.015 20.819 6.492 8 6 C 3.835 0.004 20.483 6.439 9 6 C 3.823 -0.016 20.837 6.496 10 6 C 3.839 0.002 20.511 6.443 11 7 N 2.676 -0.235 26.139 7.593 12 1 H 0.923 0.067 2.124 2.279 13 1 H 0.923 0.063 2.168 2.303 14 1 H 0.924 0.086 1.919 2.166 15 1 H 0.924 0.079 1.990 2.206 16 1 H 0.923 0.069 2.094 2.263 17 1 H 0.923 0.063 2.165 2.301 18 1 H 0.924 0.086 1.917 2.165 19 1 H 0.924 0.078 1.999 2.211 20 1 H 0.923 0.067 2.117 2.275 21 1 H 0.923 0.063 2.169 2.303 22 1 H 0.924 0.086 1.923 2.169 23 1 H 0.924 0.079 1.991 2.207 24 6 C 3.828 0.005 20.479 6.439 25 6 C 3.801 -0.068 21.798 6.647 26 6 C 3.808 -0.080 22.025 6.681 27 6 C 2.956 0.115 25.472 8.278 28 7 N 1.839 -0.284 28.209 7.871 29 6 C 2.895 0.154 24.660 8.142 30 7 N 1.837 -0.276 28.008 7.843 31 6 C 2.991 0.102 25.729 8.321 32 6 C 2.918 -0.040 28.985 8.829 33 6 C 2.916 -0.019 28.472 8.750 34 6 C 2.916 -0.025 28.616 8.772 35 6 C 2.913 -0.036 28.892 8.814 36 6 C 2.977 -0.022 28.558 8.766 37 6 C 3.837 -0.003 20.610 6.459 38 6 C 3.801 -0.073 21.902 6.663 39 6 C 3.807 -0.076 21.942 6.668 40 6 C 2.957 0.122 25.327 8.254 41 7 N 1.838 -0.266 27.756 7.808 42 6 C 2.900 0.156 24.622 8.136 43 7 N 1.837 -0.286 28.274 7.880 44 6 C 2.992 0.107 25.628 8.304 45 6 C 2.918 -0.043 29.068 8.841 46 6 C 2.917 -0.024 28.602 8.770 47 6 C 2.916 -0.029 28.734 8.790 48 6 C 2.914 -0.041 29.018 8.833 49 6 C 2.978 -0.024 28.599 8.772 50 6 C 3.853 0.003 20.501 6.440 51 6 C 3.801 -0.071 21.851 6.655 52 6 C 3.809 -0.080 22.011 6.678 53 6 C 2.957 0.113 25.500 8.283 54 7 N 1.838 -0.272 27.919 7.830 55 6 C 2.899 0.155 24.649 8.140 56 7 N 1.837 -0.284 28.221 7.873 57 6 C 2.993 0.103 25.716 8.318 58 6 C 2.918 -0.041 29.019 8.834 59 6 C 2.916 -0.020 28.497 8.754 60 6 C 2.916 -0.025 28.628 8.774 61 6 C 2.913 -0.036 28.895 8.815 62 6 C 2.977 -0.024 28.604 8.773 63 1 H 0.923 0.055 2.262 2.352 64 1 H 0.924 0.061 2.189 2.314 65 1 H 0.924 0.070 2.082 2.257 66 1 H 0.924 0.062 2.175 2.306 67 1 H 0.924 0.074 2.038 2.232 68 1 H 0.923 0.087 1.911 2.162 69 1 H 0.925 0.034 2.530 2.488 70 1 H 0.926 0.060 2.201 2.320 71 1 H 0.926 0.058 2.220 2.330 72 1 H 0.926 0.059 2.207 2.323 73 1 H 0.926 0.061 2.183 2.310 74 1 H 0.924 0.081 1.968 2.194 75 1 H 0.923 0.058 2.225 2.333 76 1 H 0.924 0.066 2.129 2.282 77 1 H 0.925 0.073 2.049 2.239 78 1 H 0.924 0.084 1.937 2.176 79 1 H 0.923 0.088 1.895 2.153 80 1 H 0.925 0.032 2.561 2.503 81 1 H 0.926 0.057 2.233 2.337 82 1 H 0.926 0.055 2.258 2.350 83 1 H 0.926 0.061 2.189 2.314 84 1 H 0.926 0.060 2.195 2.317 85 1 H 0.923 0.054 2.265 2.353 86 1 H 0.924 0.066 2.131 2.283 87 1 H 0.924 0.066 2.126 2.280 88 1 H 0.924 0.081 1.971 2.195 89 1 H 0.924 0.072 2.060 2.245 90 1 H 0.924 0.081 1.965 2.192 91 1 H 0.925 0.027 2.630 2.536 92 1 H 0.926 0.057 2.233 2.337 93 1 H 0.926 0.056 2.244 2.343 94 1 H 0.926 0.057 2.233 2.337 95 1 H 0.926 0.058 2.226 2.333 96 7 N 1.717 -0.440 32.403 8.419 97 1 H 0.861 0.191 1.152 1.681 Mol. C6AA /au·bohr⁶ : 113777.234321 Mol. C8AA /au·bohr⁸ : 3053354.582268 Mol. α(0) /au : 533.234314 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 3.389 -- 2 Mo 1.139 24 C 0.997 8 C 0.996 2 42 Mo 7.249 -- 96 N 2.216 11 N 1.163 3 N 1.142 1 N 1.139 6 N 0.371 3 7 N 3.391 -- 2 Mo 1.142 4 C 0.997 50 C 0.995 4 6 C 3.982 -- 3 N 0.997 5 C 0.990 20 H 0.954 21 H 0.946 5 6 C 3.967 -- 4 C 0.990 6 N 0.969 23 H 0.963 22 H 0.947 6 7 N 3.438 -- 7 C 0.970 5 C 0.969 9 C 0.968 2 Mo 0.371 7 6 C 3.967 -- 8 C 0.990 6 N 0.970 15 H 0.963 14 H 0.946 8 6 C 3.981 -- 1 N 0.996 7 C 0.990 12 H 0.953 13 H 0.945 9 6 C 3.966 -- 10 C 0.990 6 N 0.968 19 H 0.963 18 H 0.948 10 6 C 3.981 -- 11 N 0.995 9 C 0.990 16 H 0.954 17 H 0.945 11 7 N 3.407 -- 2 Mo 1.163 10 C 0.995 37 C 0.994 12 1 H 0.995 -- 8 C 0.953 13 1 H 0.995 -- 8 C 0.945 14 1 H 0.992 -- 7 C 0.946 15 1 H 0.993 -- 7 C 0.963 16 1 H 0.995 -- 10 C 0.954 17 1 H 0.995 -- 10 C 0.945 18 1 H 0.992 -- 9 C 0.948 19 1 H 0.993 -- 9 C 0.963 20 1 H 0.995 -- 4 C 0.954 21 1 H 0.995 -- 4 C 0.946 22 1 H 0.992 -- 5 C 0.947 23 1 H 0.993 -- 5 C 0.963 24 6 C 3.981 -- 1 N 0.997 25 C 0.984 63 H 0.958 64 H 0.932 25 6 C 3.989 -- 24 C 0.984 26 C 0.982 66 H 0.972 65 H 0.964 26 6 C 3.991 -- 27 C 1.014 25 C 0.982 67 H 0.959 68 H 0.914 27 6 C 3.966 -- 28 N 1.490 36 C 1.248 26 C 1.014 28 7 N 3.067 -- 27 C 1.490 29 C 1.315 29 6 C 3.969 -- 30 N 1.546 28 N 1.315 69 H 0.954 30 7 N 3.057 -- 29 C 1.546 31 C 1.269 31 6 C 3.977 -- 32 C 1.273 30 N 1.269 36 C 1.239 32 6 C 3.989 -- 33 C 1.557 31 C 1.273 70 H 0.966 35 C 0.118 33 6 C 3.988 -- 32 C 1.557 34 C 1.319 71 H 0.968 34 6 C 3.990 -- 35 C 1.557 33 C 1.319 72 H 0.968 35 6 C 3.989 -- 34 C 1.557 36 C 1.279 73 H 0.963 32 C 0.118 36 6 C 3.988 -- 35 C 1.279 27 C 1.248 31 C 1.239 37 6 C 3.978 -- 11 N 0.994 38 C 0.983 75 H 0.958 74 H 0.927 38 6 C 3.988 -- 39 C 1.007 37 C 0.983 76 H 0.969 77 H 0.968 39 6 C 3.992 -- 40 C 1.012 38 C 1.007 78 H 0.947 79 H 0.891 40 6 C 3.965 -- 41 N 1.495 49 C 1.232 39 C 1.012 41 7 N 3.062 -- 40 C 1.495 42 C 1.314 42 6 C 3.970 -- 43 N 1.545 41 N 1.314 80 H 0.955 43 7 N 3.054 -- 42 C 1.545 44 C 1.263 44 6 C 3.978 -- 45 C 1.272 43 N 1.263 49 C 1.247 45 6 C 3.989 -- 46 C 1.555 44 C 1.272 81 H 0.966 48 C 0.118 46 6 C 3.989 -- 45 C 1.555 47 C 1.323 82 H 0.969 47 6 C 3.990 -- 48 C 1.553 46 C 1.323 83 H 0.968 48 6 C 3.989 -- 47 C 1.553 49 C 1.282 84 H 0.962 45 C 0.118 49 6 C 3.989 -- 48 C 1.282 44 C 1.247 40 C 1.232 50 6 C 3.980 -- 3 N 0.995 51 C 0.983 85 H 0.963 86 H 0.934 51 6 C 3.989 -- 52 C 1.005 50 C 0.983 87 H 0.969 88 H 0.935 52 6 C 3.994 -- 53 C 1.017 51 C 1.005 89 H 0.956 90 H 0.942 53 6 C 3.966 -- 54 N 1.492 62 C 1.241 52 C 1.017 54 7 N 3.065 -- 53 C 1.492 55 C 1.318 55 6 C 3.971 -- 56 N 1.545 54 N 1.318 91 H 0.951 56 7 N 3.055 -- 55 C 1.545 57 C 1.265 57 6 C 3.978 -- 58 C 1.274 56 N 1.265 62 C 1.243 58 6 C 3.989 -- 59 C 1.555 57 C 1.274 92 H 0.966 61 C 0.118 59 6 C 3.988 -- 58 C 1.555 60 C 1.321 93 H 0.969 60 6 C 3.990 -- 61 C 1.556 59 C 1.321 94 H 0.969 61 6 C 3.990 -- 60 C 1.556 62 C 1.282 95 H 0.964 58 C 0.118 62 6 C 3.989 -- 61 C 1.282 57 C 1.243 53 C 1.241 63 1 H 0.996 -- 24 C 0.958 64 1 H 0.995 -- 24 C 0.932 65 1 H 0.994 -- 25 C 0.964 66 1 H 0.995 -- 25 C 0.972 67 1 H 0.994 -- 26 C 0.959 68 1 H 0.991 -- 26 C 0.914 69 1 H 0.998 -- 29 C 0.954 70 1 H 0.996 -- 32 C 0.966 71 1 H 0.996 -- 33 C 0.968 72 1 H 0.996 -- 34 C 0.968 73 1 H 0.996 -- 35 C 0.963 74 1 H 0.992 -- 37 C 0.927 75 1 H 0.996 -- 37 C 0.958 76 1 H 0.995 -- 38 C 0.969 77 1 H 0.994 -- 38 C 0.968 78 1 H 0.992 -- 39 C 0.947 79 1 H 0.991 -- 39 C 0.891 80 1 H 0.998 -- 42 C 0.955 81 1 H 0.996 -- 45 C 0.966 82 1 H 0.996 -- 46 C 0.969 83 1 H 0.996 -- 47 C 0.968 84 1 H 0.996 -- 48 C 0.962 85 1 H 0.996 -- 50 C 0.963 86 1 H 0.994 -- 50 C 0.934 87 1 H 0.995 -- 51 C 0.969 88 1 H 0.992 -- 51 C 0.935 89 1 H 0.993 -- 52 C 0.956 90 1 H 0.992 -- 52 C 0.942 91 1 H 0.999 -- 55 C 0.951 92 1 H 0.996 -- 58 C 0.966 93 1 H 0.996 -- 59 C 0.969 94 1 H 0.996 -- 60 C 0.969 95 1 H 0.997 -- 61 C 0.964 96 7 N 3.405 -- 2 Mo 2.216 97 H 0.910 97 1 H 0.962 -- 96 N 0.910 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -4.675 4.432 12.368 full: -4.454 3.958 12.539 35.287 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -74.634 -0.881 -65.717 -128.255 113.128 140.351 q+dip: -74.496 9.069 -76.154 -129.341 110.854 150.650 full: -76.316 9.833 -72.658 -133.065 107.885 148.974 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 764.8174984 center of mass at/Å : -5.8418749 3.2258250 4.1706554 moments of inertia/u·Å² : 0.8480657E+04 0.9081457E+04 0.1189479E+05 rotational constants/cm⁻¹ : 0.1987774E-02 0.1856270E-02 0.1417229E-02 * 100 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9157557 (max) 2 42 Mo 3 7 N 1.9079981 3 7 N 4 6 C 1.4511827 4 6 C 5 6 C 1.5269120 5 6 C 6 7 N 1.4691172 6 7 N 7 6 C 1.4680186 1 7 N 8 6 C 1.4549373 7 6 C 8 6 C 1.5261873 6 7 N 9 6 C 1.4691993 9 6 C 10 6 C 1.5256844 2 42 Mo 11 7 N 1.9058773 10 6 C 11 7 N 1.4540966 8 6 C 12 1 H 1.1003369 8 6 C 13 1 H 1.1006146 7 6 C 14 1 H 1.0947988 7 6 C 15 1 H 1.0977881 10 6 C 16 1 H 1.0990602 10 6 C 17 1 H 1.1009015 9 6 C 18 1 H 1.0937823 9 6 C 19 1 H 1.0975413 4 6 C 20 1 H 1.0999526 4 6 C 21 1 H 1.1014258 5 6 C 22 1 H 1.0942651 5 6 C 23 1 H 1.0974672 1 7 N 24 6 C 1.4539718 24 6 C 25 6 C 1.5387459 25 6 C 26 6 C 1.5362297 27 6 C 28 7 N 1.3149866 28 7 N 29 6 C 1.3394987 29 6 C 30 7 N 1.2987860 30 7 N 31 6 C 1.3525463 31 6 C 32 6 C 1.4092795 32 6 C 33 6 C 1.3674922 33 6 C 34 6 C 1.4050237 34 6 C 35 6 C 1.3679031 27 6 C 36 6 C 1.4214226 31 6 C 36 6 C 1.4241765 35 6 C 36 6 C 1.4107082 11 7 N 37 6 C 1.4536874 37 6 C 38 6 C 1.5383687 38 6 C 39 6 C 1.5274676 40 6 C 41 7 N 1.3128936 41 7 N 42 6 C 1.3380073 42 6 C 43 7 N 1.2995516 43 7 N 44 6 C 1.3537751 44 6 C 45 6 C 1.4094423 45 6 C 46 6 C 1.3675174 46 6 C 47 6 C 1.4043281 47 6 C 48 6 C 1.3685604 40 6 C 49 6 C 1.4246347 44 6 C 49 6 C 1.4221694 48 6 C 49 6 C 1.4093512 3 7 N 50 6 C 1.4513761 50 6 C 51 6 C 1.5362467 51 6 C 52 6 C 1.5281875 53 6 C 54 7 N 1.3146468 54 7 N 55 6 C 1.3376855 55 6 C 56 7 N 1.2987558 56 7 N 57 6 C 1.3535744 57 6 C 58 6 C 1.4089474 58 6 C 59 6 C 1.3675572 59 6 C 60 6 C 1.4045903 60 6 C 61 6 C 1.3681342 53 6 C 62 6 C 1.4237521 57 6 C 62 6 C 1.4235725 61 6 C 62 6 C 1.4101420 24 6 C 63 1 H 1.0995108 24 6 C 64 1 H 1.0950624 25 6 C 65 1 H 1.0913485 25 6 C 66 1 H 1.0907255 26 6 C 67 1 H 1.0906262 26 6 C 68 1 H 1.1003058 29 6 C 69 1 H 1.0828078 32 6 C 70 1 H 1.0785029 33 6 C 71 1 H 1.0795072 34 6 C 72 1 H 1.0795104 35 6 C 73 1 H 1.0783499 (min) 37 6 C 74 1 H 1.0936764 37 6 C 75 1 H 1.0990997 38 6 C 76 1 H 1.0914145 38 6 C 77 1 H 1.0896294 39 6 C 78 1 H 1.0933793 39 6 C 79 1 H 1.1043055 42 6 C 80 1 H 1.0842470 45 6 C 81 1 H 1.0783536 46 6 C 82 1 H 1.0796815 47 6 C 83 1 H 1.0795061 48 6 C 84 1 H 1.0785088 50 6 C 85 1 H 1.0986180 50 6 C 86 1 H 1.0956393 51 6 C 87 1 H 1.0919946 51 6 C 88 1 H 1.0964506 52 6 C 89 1 H 1.0913828 52 6 C 90 1 H 1.0942196 55 6 C 91 1 H 1.0836161 58 6 C 92 1 H 1.0786514 59 6 C 93 1 H 1.0796137 60 6 C 94 1 H 1.0795704 61 6 C 95 1 H 1.0784128 2 42 Mo 96 7 N 1.7156569 * 4 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 45 1.0907592 1.1043055 1.0783499 6 C 6 C 30 1.4400912 1.5387459 1.3674922 6 C 7 N 21 1.3828712 1.4691993 1.2987558 7 N 42 Mo 4 1.8613220 1.9157557 1.7156569 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -6.75 5.57 13.25 17.90 21.08 26.23 eigval : 30.88 35.05 42.73 45.73 47.94 54.02 eigval : 59.23 65.27 77.56 83.57 96.77 102.58 eigval : 109.16 114.28 131.35 156.47 158.72 162.64 eigval : 165.63 177.85 184.92 191.97 201.12 207.66 eigval : 214.11 223.17 224.76 231.63 239.79 241.68 eigval : 243.67 258.08 259.15 283.42 290.10 303.50 eigval : 310.64 314.64 345.40 355.92 360.65 374.77 eigval : 375.98 378.60 380.82 405.00 410.75 421.10 eigval : 424.18 424.30 430.30 435.23 445.05 467.53 eigval : 469.24 471.28 483.51 492.52 495.52 501.47 eigval : 504.86 509.22 513.50 523.49 530.31 541.75 eigval : 543.88 551.44 574.28 578.36 585.12 601.57 eigval : 613.57 615.58 617.64 640.23 645.92 684.90 eigval : 715.94 727.04 728.04 730.23 745.53 746.01 eigval : 762.71 767.30 767.98 771.67 799.45 804.66 eigval : 804.88 805.40 807.28 821.31 853.03 863.16 eigval : 868.07 873.23 874.76 878.34 879.00 879.84 eigval : 881.60 886.98 897.85 899.62 909.02 909.56 eigval : 914.38 916.48 918.83 919.44 929.59 935.50 eigval : 936.68 940.55 950.04 969.74 981.14 984.15 eigval : 998.46 1011.68 1021.51 1027.53 1030.22 1031.42 eigval : 1039.39 1044.88 1054.78 1061.40 1063.72 1068.12 eigval : 1069.11 1069.33 1079.52 1084.96 1087.51 1091.23 eigval : 1098.00 1105.90 1107.86 1110.85 1114.08 1125.36 eigval : 1135.83 1137.54 1140.45 1144.22 1145.05 1150.06 eigval : 1155.36 1171.94 1175.02 1177.71 1181.48 1182.97 eigval : 1187.37 1191.40 1193.66 1194.73 1195.35 1202.09 eigval : 1210.75 1213.16 1228.35 1231.16 1232.09 1233.39 eigval : 1236.28 1239.69 1241.43 1242.94 1246.41 1253.41 eigval : 1262.02 1269.93 1277.10 1281.25 1290.05 1302.28 eigval : 1306.33 1312.99 1319.18 1321.87 1322.64 1323.88 eigval : 1327.49 1328.00 1334.18 1336.52 1337.75 1341.23 eigval : 1341.59 1345.97 1346.55 1347.17 1348.67 1357.79 eigval : 1359.00 1360.12 1387.90 1389.41 1390.72 1404.91 eigval : 1429.19 1433.70 1440.20 1443.82 1444.17 1445.48 eigval : 1448.62 1453.66 1453.85 1457.36 1457.95 1460.24 eigval : 1461.99 1463.14 1485.69 1487.59 1488.19 1488.65 eigval : 1489.68 1490.51 1539.74 1540.14 1541.39 1559.92 eigval : 1561.49 1563.07 1601.70 1602.39 1602.53 2818.48 eigval : 2844.67 2850.52 2851.96 2878.62 2883.71 2884.98 eigval : 2885.25 2887.80 2892.00 2896.82 2913.30 2915.15 eigval : 2918.10 2926.47 2931.12 2941.55 2947.98 2953.90 eigval : 2956.54 2957.09 2961.33 2966.86 2974.27 2980.89 eigval : 2985.12 2986.73 2989.32 2996.92 3016.03 3034.40 eigval : 3039.71 3050.79 3085.23 3085.27 3087.38 3092.32 eigval : 3092.66 3094.13 3102.71 3103.72 3103.79 3108.53 eigval : 3109.50 3112.70 3445.99 reduced masses (amu) 1: 20.96 2: 21.86 3: 22.51 4: 15.59 5: 14.50 6: 12.96 7: 11.60 8: 12.07 9: 12.99 10: 12.74 11: 14.73 12: 14.68 13: 12.83 14: 13.22 15: 15.40 16: 11.11 17: 11.76 18: 12.30 19: 14.32 20: 18.42 21: 19.47 22: 11.71 23: 13.92 24: 16.84 25: 17.93 26: 17.69 27: 12.62 28: 11.52 29: 11.57 30: 11.77 31: 10.41 32: 11.53 33: 13.53 34: 11.47 35: 11.20 36: 15.37 37: 17.90 38: 14.87 39: 13.23 40: 16.09 41: 8.99 42: 18.91 43: 14.56 44: 13.46 45: 11.31 46: 16.36 47: 8.82 48: 21.48 49: 22.14 50: 14.69 51: 10.63 52: 10.76 53: 12.78 54: 15.83 55: 9.05 56: 10.30 57: 14.61 58: 10.19 59: 10.59 60: 9.97 61: 9.92 62: 9.92 63: 10.83 64: 10.06 65: 10.73 66: 12.44 67: 9.27 68: 9.50 69: 11.08 70: 11.43 71: 11.52 72: 11.55 73: 11.75 74: 11.92 75: 11.35 76: 9.99 77: 10.61 78: 14.53 79: 12.44 80: 14.60 81: 10.19 82: 10.47 83: 10.89 84: 10.11 85: 10.48 86: 9.89 87: 10.49 88: 10.31 89: 10.78 90: 5.34 91: 10.29 92: 6.84 93: 9.27 94: 7.47 95: 9.74 96: 9.63 97: 11.38 98: 6.02 99: 5.47 100: 4.24 101: 5.81 102: 11.02 103: 10.15 104: 10.77 105: 6.90 106: 6.45 107: 6.14 108: 5.16 109: 6.22 110: 5.67 111: 4.31 112: 6.14 113: 4.91 114: 5.96 115: 10.25 116: 11.44 117: 5.24 118: 5.29 119: 8.41 120: 7.90 121: 4.36 122: 4.12 123: 4.03 124: 3.88 125: 3.43 126: 3.47 127: 3.50 128: 8.76 129: 7.64 130: 7.58 131: 8.30 132: 8.47 133: 9.51 134: 8.73 135: 8.95 136: 8.61 137: 9.62 138: 21.10 139: 8.49 140: 9.54 141: 6.08 142: 6.25 143: 6.67 144: 6.41 145: 6.41 146: 6.45 147: 9.67 148: 9.09 149: 8.20 150: 8.85 151: 8.19 152: 7.56 153: 8.24 154: 8.47 155: 7.65 156: 9.53 157: 5.86 158: 6.27 159: 6.13 160: 6.19 161: 6.05 162: 5.23 163: 4.54 164: 4.65 165: 3.00 166: 2.91 167: 3.54 168: 3.94 169: 6.17 170: 7.57 171: 7.13 172: 5.85 173: 7.97 174: 5.42 175: 4.85 176: 4.53 177: 5.63 178: 5.49 179: 5.30 180: 5.22 181: 4.91 182: 4.39 183: 3.46 184: 4.60 185: 4.53 186: 3.31 187: 3.29 188: 2.97 189: 8.47 190: 8.82 191: 3.70 192: 5.15 193: 10.07 194: 4.33 195: 4.58 196: 4.89 197: 5.82 198: 4.51 199: 8.07 200: 4.34 201: 3.76 202: 4.55 203: 4.85 204: 6.72 205: 6.22 206: 4.12 207: 4.06 208: 8.18 209: 8.10 210: 9.41 211: 9.69 212: 9.58 213: 10.98 214: 10.86 215: 10.90 216: 2.70 217: 5.43 218: 5.70 219: 9.79 220: 4.32 221: 5.59 222: 6.05 223: 1.94 224: 2.02 225: 2.07 226: 1.95 227: 1.96 228: 2.03 229: 1.92 230: 2.01 231: 10.78 232: 6.56 233: 7.19 234: 9.51 235: 2.03 236: 2.16 237: 11.86 238: 11.85 239: 11.89 240: 12.18 241: 12.15 242: 12.15 243: 11.48 244: 11.47 245: 11.48 246: 1.74 247: 1.91 248: 1.94 249: 1.89 250: 1.73 251: 1.71 252: 1.55 253: 1.49 254: 1.72 255: 1.71 256: 1.54 257: 1.76 258: 1.76 259: 1.76 260: 1.70 261: 1.73 262: 1.70 263: 1.82 264: 1.71 265: 1.71 266: 1.71 267: 1.71 268: 1.72 269: 1.74 270: 1.84 271: 1.66 272: 1.80 273: 1.80 274: 1.60 275: 1.70 276: 1.78 277: 1.77 278: 1.79 279: 1.77 280: 1.77 281: 1.77 282: 1.82 283: 1.82 284: 1.82 285: 1.88 286: 1.88 287: 1.87 288: 1.88 289: 1.89 290: 1.87 291: 1.97 IR intensities (km·mol⁻¹) 1: 1.34 2: 2.30 3: 2.02 4: 1.32 5: 1.24 6: 0.26 7: 1.07 8: 0.09 9: 0.05 10: 0.57 11: 1.18 12: 0.08 13: 2.16 14: 0.35 15: 0.74 16: 0.75 17: 0.96 18: 0.53 19: 1.83 20: 0.62 21: 1.55 22: 0.69 23: 0.93 24: 1.82 25: 1.42 26: 0.91 27: 0.79 28: 0.10 29: 0.98 30: 0.16 31: 0.10 32: 1.13 33: 0.90 34: 2.42 35: 1.09 36: 2.11 37: 0.18 38: 0.84 39: 1.19 40: 2.72 41: 0.43 42: 2.52 43: 0.54 44: 3.18 45: 4.34 46: 4.72 47: 8.68 48: 4.99 49: 3.59 50: 8.43 51: 5.50 52: 6.54 53: 19.48 54: 14.22 55: 4.50 56: 5.51 57: 7.05 58: 8.25 59: 3.58 60: 7.43 61: 13.26 62: 1.69 63: 10.51 64: 2.18 65: 0.89 66: 11.74 67: 8.72 68: 10.90 69: 2.93 70: 3.78 71: 12.37 72: 8.28 73: 2.04 74: 8.63 75: 3.02 76: 1.75 77: 1.74 78: 25.45 79: 23.22 80: 32.91 81: 5.65 82: 3.07 83: 5.72 84: 6.58 85: 6.04 86: 5.53 87: 3.83 88: 2.78 89: 6.09 90:108.94 91: 10.03 92: 78.94 93: 8.71 94: 56.38 95: 3.17 96: 2.23 97: 20.00 98: 71.00 99: 55.66 100: 41.52 101: 28.94 102: 8.13 103: 1.60 104: 1.48 105: 10.95 106: 16.65 107: 18.26 108: 8.21 109: 4.95 110: 3.60 111: 7.11 112: 4.95 113: 8.88 114: 10.84 115: 28.34 116: 30.40 117: 4.19 118: 3.73 119: 1.08 120: 18.62 121: 0.31 122: 0.63 123: 0.09 124: 0.42 125: 0.13 126: 0.05 127: 0.06 128: 31.79 129: 13.30 130: 14.17 131: 39.36 132: 37.17 133: 6.18 134: 17.18 135: 1.74 136: 14.74 137: 0.92 138: 55.03 139: 16.43 140: 14.80 141: 4.11 142: 6.63 143: 4.02 144: 3.19 145: 1.32 146: 0.12 147: 7.83 148: 10.46 149: 51.31 150: 72.91 151: 25.84 152: 6.34 153: 20.84 154: 4.38 155: 18.61 156: 49.12 157: 4.68 158: 5.81 159: 1.93 160: 0.47 161: 0.34 162: 2.48 163: 16.79 164: 14.46 165: 11.84 166: 1.95 167: 12.38 168: 7.92 169: 1.77 170: 1.67 171: 2.07 172: 4.74 173: 2.56 174: 1.30 175: 11.14 176: 7.19 177: 13.81 178: 6.86 179: 6.02 180: 18.74 181: 3.15 182: 2.70 183: 14.06 184: 0.69 185: 2.96 186: 36.50 187: 29.10 188: 8.61 189: 11.02 190: 12.73 191: 1.32 192: 1.42 193: 12.09 194: 7.82 195: 14.11 196: 0.99 197: 7.79 198: 6.84 199: 13.46 200: 1.29 201: 6.32 202: 0.99 203: 7.80 204: 21.43 205: 4.24 206: 2.31 207: 1.30 208: 11.87 209: 11.45 210: 25.82 211: 24.12 212: 29.57 213: 53.52 214: 63.33 215: 69.48 216: 20.05 217: 22.11 218: 8.46 219: 5.15 220: 8.13 221: 2.85 222: 10.21 223: 17.44 224: 4.65 225: 2.67 226: 4.80 227: 15.91 228: 4.76 229: 2.78 230: 2.17 231: 76.93 232: 22.79 233: 61.66 234:191.16 235: 3.92 236: 10.52 237: 45.16 238: 64.40 239: 88.08 240:220.84 241:154.02 242:328.74 243: 1.09 244: 1.10 245: 0.77 246: 40.64 247: 21.86 248: 10.63 249: 33.53 250: 51.32 251: 93.16 252: 28.10 253: 66.10 254: 54.12 255: 65.09 256: 69.26 257: 15.25 258: 16.39 259: 95.80 260: 24.68 261: 52.84 262: 18.81 263: 6.98 264: 7.34 265: 11.53 266: 5.17 267: 14.46 268: 9.12 269: 44.04 270: 17.00 271: 29.10 272: 54.06 273: 27.80 274: 34.33 275: 21.28 276: 46.92 277: 69.88 278: 30.00 279: 3.32 280: 4.39 281: 3.21 282: 22.25 283: 20.33 284: 16.55 285: 26.49 286: 28.11 287: 46.51 288: 20.22 289: 20.59 290: 21.85 291: 9.35 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 0.00 286: 0.00 287: 0.00 288: 0.00 289: 0.00 290: 0.00 291: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo inverting freq 1 6.7516794125219191 ................................................... : SETUP : :.................................................: : # frequencies 285 : : # 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 6.75 -2.62118 ( 0.03%) -1.64962 ( 99.97%) -1.64994 2 5.57 -2.73564 ( 0.02%) -1.70684 ( 99.98%) -1.70700 3 13.25 -2.22174 ( 0.49%) -1.44990 ( 99.51%) -1.45369 4 17.90 -2.04353 ( 1.62%) -1.36076 ( 98.38%) -1.37181 5 21.08 -1.94679 ( 3.06%) -1.31236 ( 96.94%) -1.33180 6 26.23 -1.81738 ( 7.05%) -1.24759 ( 92.95%) -1.28773 7 30.88 -1.72102 ( 12.70%) -1.19934 ( 87.30%) -1.26557 8 35.05 -1.64599 ( 19.46%) -1.16175 ( 80.54%) -1.25597 9 42.73 -1.52902 ( 34.78%) -1.10309 ( 65.22%) -1.25124 10 45.73 -1.48901 ( 41.16%) -1.08301 ( 58.84%) -1.25011 11 47.94 -1.46114 ( 45.80%) -1.06902 ( 54.20%) -1.24860 12 54.02 -1.39071 ( 57.67%) -1.03363 ( 42.33%) -1.23957 13 59.23 -1.33653 ( 66.32%) -1.00637 ( 33.68%) -1.22532 14 65.27 -1.27940 ( 74.39%) -0.97759 ( 25.61%) -1.20209 15 77.56 -1.17818 ( 85.27%) -0.92648 ( 14.73%) -1.14112 16 83.57 -1.13450 ( 88.64%) -0.90436 ( 11.36%) -1.10836 17 96.77 -1.04898 ( 93.35%) -0.86092 ( 6.65%) -1.03647 18 102.58 -1.01513 ( 94.66%) -0.84367 ( 5.34%) -1.00597 19 109.16 -0.97904 ( 95.78%) -0.82523 ( 4.22%) -0.97256 20 114.28 -0.95256 ( 96.46%) -0.81167 ( 3.54%) -0.94758 21 131.35 -0.87242 ( 97.94%) -0.77041 ( 2.06%) -0.87032 22 156.47 -0.77280 ( 98.97%) -0.71857 ( 1.03%) -0.77224 23 158.72 -0.76475 ( 99.02%) -0.71435 ( 0.98%) -0.76426 24 162.64 -0.75099 ( 99.11%) -0.70712 ( 0.89%) -0.75060 25 165.63 -0.74075 ( 99.18%) -0.70173 ( 0.82%) -0.74043 26 177.85 -0.70091 ( 99.38%) -0.68064 ( 0.62%) -0.70078 27 184.92 -0.67924 ( 99.47%) -0.66910 ( 0.53%) -0.67918 28 191.97 -0.65852 ( 99.54%) -0.65801 ( 0.46%) -0.65852 29 201.12 -0.63293 ( 99.62%) -0.64422 ( 0.38%) -0.63297 30 207.66 -0.61543 ( 99.67%) -0.63474 ( 0.33%) -0.61550 31 214.11 -0.59879 ( 99.70%) -0.62568 ( 0.30%) -0.59887 32 223.17 -0.57639 ( 99.75%) -0.61340 ( 0.25%) -0.57648 33 224.76 -0.57257 ( 99.76%) -0.61129 ( 0.24%) -0.57267 34 231.63 -0.55644 ( 99.78%) -0.60238 ( 0.22%) -0.55654 35 239.79 -0.53800 ( 99.81%) -0.59212 ( 0.19%) -0.53810 36 241.68 -0.53383 ( 99.82%) -0.58979 ( 0.18%) -0.53393 37 243.67 -0.52950 ( 99.82%) -0.58737 ( 0.18%) -0.52960 38 258.08 -0.49932 ( 99.86%) -0.57035 ( 0.14%) -0.49942 39 259.15 -0.49716 ( 99.86%) -0.56912 ( 0.14%) -0.49726 40 283.42 -0.45107 ( 99.90%) -0.54259 ( 0.10%) -0.45116 41 290.10 -0.43929 ( 99.91%) -0.53569 ( 0.09%) -0.43937 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.242E+23 27138.690 166.438 171.320 ROT 0.731E+08 888.752 2.981 38.965 INT 0.177E+31 28027.443 169.419 210.285 TR 0.205E+29 1481.254 4.968 45.762 TOT 29508.6967 174.3871 256.0468 1071.3000 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.470251E-01 0.831703E+00 0.121656E+00 0.710047E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -140.403587931559 Eh :: ::.................................................:: :: total energy -141.113635247024 Eh :: :: zero point energy 0.784678333248 Eh :: :: G(RRHO) w/o ZPVE -0.074631017784 Eh :: :: G(RRHO) contrib. 0.710047315464 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: imag cut-off (cm-1) : 5.00 found 1 significant imaginary frequency writing imag mode distorted coords to xtbhess.xyz for further optimization. optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -141.113635247024 Eh | | TOTAL ENTHALPY -140.281931812335 Eh | | TOTAL FREE ENERGY -140.403587931559 Eh | | GRADIENT NORM 0.000238061631 Eh/α | | HOMO-LUMO GAP 1.998979653334 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:36:10.980 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 32.588 sec * cpu-time: 0 d, 0 h, 6 min, 20.299 sec * ratio c/w: 11.670 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.268 sec * cpu-time: 0 d, 0 h, 0 min, 3.201 sec * ratio c/w: 11.962 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 8.821 sec * cpu-time: 0 d, 0 h, 1 min, 45.802 sec * ratio c/w: 11.995 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 23.030 sec * cpu-time: 0 d, 0 h, 4 min, 28.660 sec * ratio c/w: 11.665 speedup