----------------------------------------------------------- | ===================== | | 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 12:33:59.397 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 0 --ohess -- orca.xyz hostname : node313 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 249 : : # atomic orbitals 248 : : # shells 142 : : # electrons 256 : : 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 -138.1000871 -0.138100E+03 0.590E+00 1.23 0.0 T 2 -137.0453624 0.105472E+01 0.532E+00 0.06 1.0 T 3 -139.4907740 -0.244541E+01 0.248E+00 1.35 1.0 T 4 -139.5433360 -0.525620E-01 0.307E+00 0.41 1.0 T 5 -139.5889409 -0.456048E-01 0.155E+00 0.23 1.0 T 6 -139.6399049 -0.509640E-01 0.537E-01 0.22 1.0 T 7 -138.9525689 0.687336E+00 0.234E+00 0.05 1.0 T 8 -139.6442858 -0.691717E+00 0.342E-01 0.60 1.0 T 9 -139.6469888 -0.270303E-02 0.252E-01 0.58 1.0 T 10 -139.6466585 0.330291E-03 0.233E-01 0.54 1.0 T 11 -139.6478842 -0.122570E-02 0.199E-01 0.48 1.0 T 12 -139.6489038 -0.101954E-02 0.164E-01 0.41 1.0 T 13 -139.6495870 -0.683266E-03 0.140E-01 0.35 1.0 T 14 -139.6505342 -0.947172E-03 0.105E-01 0.27 1.0 T 15 -139.6517871 -0.125288E-02 0.307E-02 0.20 1.0 T 16 -139.6518844 -0.972967E-04 0.110E-02 0.17 1.0 T 17 -139.6518751 0.922890E-05 0.138E-02 0.19 1.0 T 18 -139.6518779 -0.276686E-05 0.128E-02 0.17 1.0 T 19 -139.6518978 -0.199041E-04 0.402E-03 0.18 2.6 T 20 -139.6518972 0.565248E-06 0.442E-03 0.18 2.4 T 21 -139.6518996 -0.239426E-05 0.141E-03 0.18 7.5 T 22 -139.6518999 -0.266674E-06 0.103E-04 0.18 102.6 T 23 -139.6518999 0.123114E-08 0.113E-04 0.18 93.4 T *** convergence criteria satisfied after 23 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6875084 -18.7081 ... ... ... ... 122 2.0000 -0.3638783 -9.9016 123 2.0000 -0.3613457 -9.8327 124 2.0000 -0.3600838 -9.7984 125 2.0000 -0.3526751 -9.5968 126 2.0000 -0.3453972 -9.3987 127 2.0000 -0.3429619 -9.3325 128 1.9361 -0.3024854 -8.2310 (HOMO) 129 0.0568 -0.2958893 -8.0516 (LUMO) 130 0.0060 -0.2937302 -7.9928 131 0.0011 -0.2921165 -7.9489 132 -0.2519764 -6.8566 133 -0.2502125 -6.8086 ... ... ... 248 1.2574593 34.2172 ------------------------------------------------------------- HL-Gap 0.0065962 Eh 0.1795 eV Fermi-level -0.2992451 Eh -8.1429 eV SCC (total) 0 d, 0 h, 0 min, 0.306 sec SCC setup ... 0 min, 0.003 sec ( 1.043%) Dispersion ... 0 min, 0.003 sec ( 0.950%) classical contributions ... 0 min, 0.000 sec ( 0.105%) integral evaluation ... 0 min, 0.011 sec ( 3.448%) iterations ... 0 min, 0.248 sec ( 80.884%) molecular gradient ... 0 min, 0.040 sec ( 13.161%) printout ... 0 min, 0.001 sec ( 0.390%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -137.667410078471 Eh :: :: total w/o Gsasa/hb -137.623081460375 Eh :: :: gradient norm 0.114395226297 Eh/a0 :: :: HOMO-LUMO gap 0.179490388244 eV :: ::.................................................:: :: SCC energy -139.651899906283 Eh :: :: -> isotropic ES 0.169951927495 Eh :: :: -> anisotropic ES 0.024339424100 Eh :: :: -> anisotropic XC 0.118499998268 Eh :: :: -> dispersion -0.136508262197 Eh :: :: -> Gsolv -0.071904178276 Eh :: :: -> Gelec -0.027575560180 Eh :: :: -> Gsasa -0.048852497968 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.976935166721 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000004 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 270 : : ANC micro-cycles 20 : : degrees of freedom 264 : :.................................................: : 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 9.9393811933368263E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010037 0.010106 0.010223 0.010276 0.010395 0.010466 0.010609 0.010692 0.010862 0.010905 0.011330 Highest eigenvalues 2.071338 2.071793 2.075611 2.129347 2.135575 2.138437 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -139.6518999 -0.139652E+03 0.372E-05 0.18 0.0 T 2 -139.6518999 0.811696E-09 0.102E-04 0.18 103.1 T 3 -139.6518999 -0.351889E-09 0.685E-05 0.18 153.8 T SCC iter. ... 0 min, 0.034 sec gradient ... 0 min, 0.040 sec * total energy : -137.6674101 Eh change -0.1176829E-08 Eh gradient norm : 0.1143981 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3485216 α lambda -0.2216227E-01 maximum displ.: 0.1050238 α in ANC's #139, #44, #54, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -139.7484969 -0.139748E+03 0.208E-01 0.17 0.0 T 2 -139.7420894 0.640754E-02 0.385E-01 0.30 1.0 T 3 -139.7414620 0.627341E-03 0.288E-01 0.11 1.0 T 4 -139.7465301 -0.506806E-02 0.151E-01 0.32 1.0 T 5 -139.7487608 -0.223070E-02 0.761E-02 0.21 1.0 T 6 -139.7492324 -0.471647E-03 0.434E-02 0.18 1.0 T 7 -139.7492316 0.783648E-06 0.223E-02 0.18 1.0 T 8 -139.7492841 -0.525019E-04 0.730E-03 0.17 1.4 T 9 -139.7492880 -0.383628E-05 0.329E-03 0.17 3.2 T 10 -139.7492883 -0.357781E-06 0.144E-03 0.17 7.3 T 11 -139.7492884 -0.112627E-06 0.626E-04 0.17 16.8 T 12 -139.7492885 -0.214222E-07 0.391E-04 0.17 27.0 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.040 sec * total energy : -137.6817175 Eh change -0.1430745E-01 Eh gradient norm : 0.0268766 Eh/α predicted -0.1243045E-01 ( -13.12%) displ. norm : 0.3742432 α lambda -0.5463832E-02 maximum displ.: 0.1482610 α in ANC's #18, #54, #33, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -139.8005677 -0.139801E+03 0.119E-01 0.16 0.0 T 2 -139.7994217 0.114601E-02 0.167E-01 0.15 1.0 T 3 -139.7991345 0.287210E-03 0.145E-01 0.22 1.0 T 4 -139.7941475 0.498701E-02 0.229E-01 0.11 1.0 T 5 -139.7993421 -0.519463E-02 0.110E-01 0.23 1.0 T 6 -139.8005674 -0.122533E-02 0.472E-02 0.19 1.0 T 7 -139.8007854 -0.218008E-03 0.248E-02 0.17 1.0 T 8 -139.8008374 -0.519414E-04 0.144E-02 0.17 1.0 T 9 -139.8008623 -0.248855E-04 0.432E-03 0.17 2.4 T 10 -139.8008638 -0.157107E-05 0.136E-03 0.16 7.8 T 11 -139.8008639 -0.917692E-07 0.373E-04 0.16 28.2 T 12 -139.8008639 -0.181660E-08 0.226E-04 0.16 46.7 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.040 sec * total energy : -137.6852206 Eh change -0.3503087E-02 Eh gradient norm : 0.0104092 Eh/α predicted -0.3114544E-02 ( -11.09%) displ. norm : 0.3364852 α lambda -0.1756701E-02 maximum displ.: 0.1700011 α in ANC's #18, #21, #33, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -139.8111718 -0.139811E+03 0.118E-01 0.13 0.0 T 2 -139.8037164 0.745538E-02 0.306E-01 0.46 1.0 T 3 -139.8097049 -0.598848E-02 0.166E-01 0.26 1.0 T 4 -139.8123456 -0.264072E-02 0.510E-02 0.17 1.0 T 5 -139.8124140 -0.684099E-04 0.386E-02 0.15 1.0 T 6 -139.8115816 0.832450E-03 0.789E-02 0.13 1.0 T 7 -139.8124298 -0.848210E-03 0.776E-03 0.16 1.4 T 8 -139.8124347 -0.492823E-05 0.428E-03 0.16 2.5 T 9 -139.8124344 0.283180E-06 0.338E-03 0.16 3.1 T 10 -139.8124347 -0.245335E-06 0.287E-03 0.16 3.7 T 11 -139.8124357 -0.105023E-05 0.643E-04 0.16 16.4 T 12 -139.8124358 -0.458384E-07 0.151E-04 0.16 69.8 T 13 -139.8124358 0.125260E-08 0.150E-04 0.16 70.1 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.040 sec * total energy : -137.6864826 Eh change -0.1262027E-02 Eh gradient norm : 0.0099891 Eh/α predicted -0.9780665E-03 ( -22.50%) displ. norm : 0.3724994 α lambda -0.1095493E-02 maximum displ.: 0.1969503 α in ANC's #18, #21, #33, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -139.8113708 -0.139811E+03 0.862E-02 0.15 0.0 T 2 -139.8098602 0.151053E-02 0.124E-01 0.21 1.0 T 3 -139.7972873 0.125729E-01 0.331E-01 0.09 1.0 T 4 -139.8111746 -0.138872E-01 0.681E-02 0.17 1.0 T 5 -139.8113429 -0.168381E-03 0.371E-02 0.17 1.0 T 6 -139.8114083 -0.653105E-04 0.264E-02 0.16 1.0 T 7 -139.8114690 -0.607853E-04 0.137E-02 0.16 1.0 T 8 -139.8114913 -0.222751E-04 0.445E-03 0.16 2.4 T 9 -139.8114930 -0.172261E-05 0.123E-03 0.15 8.6 T 10 -139.8114932 -0.180840E-06 0.527E-04 0.15 20.0 T 11 -139.8114932 -0.187480E-07 0.171E-04 0.15 61.8 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.040 sec * total energy : -137.6872436 Eh change -0.7609604E-03 Eh gradient norm : 0.0050909 Eh/α predicted -0.6237512E-03 ( -18.03%) displ. norm : 0.3318036 α lambda -0.5795678E-03 maximum displ.: 0.1536219 α in ANC's #18, #21, #4, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -139.8088609 -0.139809E+03 0.721E-02 0.15 0.0 T 2 -139.8077542 0.110672E-02 0.107E-01 0.20 1.0 T 3 -139.8007978 0.695634E-02 0.253E-01 0.10 1.0 T 4 -139.8086333 -0.783548E-02 0.620E-02 0.17 1.0 T 5 -139.8088891 -0.255738E-03 0.203E-02 0.15 1.0 T 6 -139.8088618 0.272537E-04 0.163E-02 0.16 1.0 T 7 -139.8088941 -0.322576E-04 0.561E-03 0.16 1.9 T 8 -139.8088975 -0.344898E-05 0.854E-04 0.15 12.3 T 9 -139.8088975 -0.258959E-07 0.639E-04 0.15 16.5 T 10 -139.8088975 -0.979179E-08 0.263E-04 0.15 40.1 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.040 sec * total energy : -137.6876713 Eh change -0.4276681E-03 Eh gradient norm : 0.0043383 Eh/α predicted -0.3216884E-03 ( -24.78%) displ. norm : 0.3581871 α lambda -0.4741467E-03 maximum displ.: 0.1356942 α in ANC's #4, #18, #21, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -139.8070842 -0.139807E+03 0.778E-02 0.16 0.0 T 2 -139.7978237 0.926047E-02 0.270E-01 0.10 1.0 T 3 -139.8057732 -0.794952E-02 0.119E-01 0.20 1.0 T 4 -139.8068336 -0.106042E-02 0.683E-02 0.17 1.0 T 5 -139.8071211 -0.287464E-03 0.244E-02 0.15 1.0 T 6 -139.8070589 0.621764E-04 0.247E-02 0.16 1.0 T 7 -139.8071150 -0.560991E-04 0.140E-02 0.16 1.0 T 8 -139.8071396 -0.245752E-04 0.322E-03 0.15 3.3 T 9 -139.8071403 -0.710568E-06 0.983E-04 0.15 10.7 T 10 -139.8071403 -0.115303E-07 0.434E-04 0.15 24.3 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.040 sec * total energy : -137.6880278 Eh change -0.3565007E-03 Eh gradient norm : 0.0051462 Eh/α predicted -0.2675981E-03 ( -24.94%) displ. norm : 0.3799634 α lambda -0.4012773E-03 maximum displ.: 0.1566649 α in ANC's #4, #12, #5, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -139.8074530 -0.139807E+03 0.746E-02 0.16 0.0 T 2 -139.8068834 0.569586E-03 0.888E-02 0.13 1.0 T 3 -139.8051244 0.175906E-02 0.147E-01 0.22 1.0 T 4 -139.8074322 -0.230777E-02 0.587E-02 0.16 1.0 T 5 -139.8071484 0.283741E-03 0.512E-02 0.14 1.0 T 6 -139.8073994 -0.251013E-03 0.237E-02 0.16 1.0 T 7 -139.8074600 -0.605771E-04 0.110E-02 0.16 1.0 T 8 -139.8074726 -0.126132E-04 0.510E-03 0.16 2.1 T 9 -139.8074756 -0.297760E-05 0.164E-03 0.15 6.4 T 10 -139.8074759 -0.288730E-06 0.788E-04 0.15 13.4 T 11 -139.8074759 -0.582728E-07 0.189E-04 0.15 55.6 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.040 sec * total energy : -137.6883344 Eh change -0.3066433E-03 Eh gradient norm : 0.0045422 Eh/α predicted -0.2296056E-03 ( -25.12%) displ. norm : 0.4076475 α lambda -0.3588990E-03 maximum displ.: 0.1760944 α in ANC's #4, #12, #5, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -139.8089838 -0.139809E+03 0.720E-02 0.16 0.0 T 2 -139.8089682 0.155981E-04 0.641E-02 0.15 1.0 T 3 -139.8089521 0.161007E-04 0.481E-02 0.16 1.0 T 4 -139.8016739 0.727813E-02 0.234E-01 0.10 1.0 T 5 -139.8089925 -0.731857E-02 0.111E-02 0.16 1.0 T 6 -139.8089980 -0.547338E-05 0.578E-03 0.16 1.8 T 7 -139.8090004 -0.241274E-05 0.208E-03 0.16 5.1 T 8 -139.8090007 -0.287757E-06 0.112E-03 0.16 9.4 T 9 -139.8090008 -0.948338E-07 0.494E-04 0.16 21.3 T 10 -139.8090008 -0.162200E-07 0.196E-04 0.15 53.7 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.040 sec * total energy : -137.6886176 Eh change -0.2832103E-03 Eh gradient norm : 0.0037900 Eh/α predicted -0.2092712E-03 ( -26.11%) displ. norm : 0.4496572 α lambda -0.3564054E-03 maximum displ.: 0.1995907 α in ANC's #4, #12, #5, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -139.8104933 -0.139810E+03 0.795E-02 0.15 0.0 T 2 -139.8075809 0.291242E-02 0.186E-01 0.24 1.0 T 3 -139.8096064 -0.202556E-02 0.104E-01 0.13 1.0 T 4 -139.8099921 -0.385610E-03 0.819E-02 0.19 1.0 T 5 -139.8101355 -0.143409E-03 0.574E-02 0.14 1.0 T 6 -139.8105008 -0.365303E-03 0.278E-02 0.17 1.0 T 7 -139.8105707 -0.699149E-04 0.162E-02 0.16 1.0 T 8 -139.8105951 -0.244184E-04 0.857E-03 0.16 1.2 T 9 -139.8106043 -0.923891E-05 0.117E-03 0.16 9.0 T 10 -139.8106042 0.138067E-06 0.131E-03 0.15 8.0 T 11 -139.8106044 -0.180248E-06 0.264E-04 0.16 39.9 T 12 -139.8106044 -0.226680E-08 0.148E-04 0.16 71.4 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.040 sec * total energy : -137.6888992 Eh change -0.2815545E-03 Eh gradient norm : 0.0039069 Eh/α predicted -0.2142357E-03 ( -23.91%) displ. norm : 0.4509312 α lambda -0.3232709E-03 maximum displ.: 0.2079316 α in ANC's #4, #5, #12, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -139.8109425 -0.139811E+03 0.863E-02 0.14 0.0 T 2 -139.8059471 0.499544E-02 0.251E-01 0.30 1.0 T 3 -139.8111434 -0.519633E-02 0.584E-02 0.17 1.0 T 4 -139.8085024 0.264102E-02 0.142E-01 0.12 1.0 T 5 -139.8104506 -0.194821E-02 0.870E-02 0.19 1.0 T 6 -139.8110603 -0.609718E-03 0.356E-02 0.17 1.0 T 7 -139.8111383 -0.780120E-04 0.260E-02 0.17 1.0 T 8 -139.8112071 -0.687681E-04 0.125E-02 0.16 1.0 T 9 -139.8112270 -0.198696E-04 0.210E-03 0.16 5.0 T 10 -139.8112270 -0.555365E-07 0.131E-03 0.16 8.0 T 11 -139.8112272 -0.130830E-06 0.693E-04 0.16 15.2 T 12 -139.8112272 -0.521974E-07 0.225E-04 0.16 46.8 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.040 sec * total energy : -137.6891459 Eh change -0.2466907E-03 Eh gradient norm : 0.0039652 Eh/α predicted -0.1945039E-03 ( -21.15%) displ. norm : 0.3807479 α lambda -0.2263723E-03 maximum displ.: 0.1863315 α in ANC's #4, #5, #10, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -139.8105625 -0.139811E+03 0.820E-02 0.14 0.0 T 2 -139.8047956 0.576691E-02 0.271E-01 0.32 1.0 T 3 -139.8104172 -0.562165E-02 0.754E-02 0.19 1.0 T 4 -139.8097247 0.692477E-03 0.968E-02 0.13 1.0 T 5 -139.8105345 -0.809768E-03 0.658E-02 0.18 1.0 T 6 -139.8108683 -0.333803E-03 0.233E-02 0.17 1.0 T 7 -139.8109133 -0.449396E-04 0.141E-02 0.16 1.0 T 8 -139.8109384 -0.251609E-04 0.236E-03 0.16 4.5 T 9 -139.8109381 0.267655E-06 0.190E-03 0.16 5.6 T 10 -139.8109385 -0.368944E-06 0.510E-04 0.16 20.7 T 11 -139.8109385 0.176930E-07 0.524E-04 0.16 20.1 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.040 sec * total energy : -137.6893097 Eh change -0.1638083E-03 Eh gradient norm : 0.0031563 Eh/α predicted -0.1295949E-03 ( -20.89%) displ. norm : 0.2621536 α lambda -0.1249411E-03 maximum displ.: 0.1380707 α in ANC's #4, #5, #10, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -139.8105039 -0.139811E+03 0.556E-02 0.15 0.0 T 2 -139.8069350 0.356886E-02 0.198E-01 0.26 1.0 T 3 -139.8106347 -0.369966E-02 0.383E-02 0.16 1.0 T 4 -139.8105039 0.130820E-03 0.365E-02 0.15 1.0 T 5 -139.8102750 0.228868E-03 0.544E-02 0.18 1.0 T 6 -139.8106491 -0.374142E-03 0.393E-03 0.16 2.7 T 7 -139.8106499 -0.729659E-06 0.212E-03 0.16 5.0 T 8 -139.8106501 -0.271632E-06 0.114E-03 0.16 9.2 T 9 -139.8106502 -0.410646E-07 0.519E-04 0.16 20.3 T 10 -139.8106502 0.177531E-08 0.293E-04 0.16 35.9 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.040 sec * total energy : -137.6894027 Eh change -0.9296859E-04 Eh gradient norm : 0.0021488 Eh/α predicted -0.6676739E-04 ( -28.18%) displ. norm : 0.2172773 α lambda -0.9260105E-04 maximum displ.: 0.1184150 α in ANC's #4, #11, #9, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -139.8104695 -0.139810E+03 0.423E-02 0.16 0.0 T 2 -139.8085380 0.193149E-02 0.143E-01 0.22 1.0 T 3 -139.8103834 -0.184546E-02 0.461E-02 0.15 1.0 T 4 -139.8104955 -0.112110E-03 0.231E-02 0.17 1.0 T 5 -139.8102710 0.224582E-03 0.425E-02 0.15 1.0 T 6 -139.8105251 -0.254129E-03 0.307E-03 0.16 3.4 T 7 -139.8105259 -0.793880E-06 0.146E-03 0.16 7.2 T 8 -139.8105260 -0.109014E-06 0.804E-04 0.16 13.1 T 9 -139.8105260 -0.145165E-07 0.358E-04 0.16 29.4 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.040 sec * total energy : -137.6894747 Eh change -0.7207874E-04 Eh gradient norm : 0.0020709 Eh/α predicted -0.4849492E-04 ( -32.72%) displ. norm : 0.2326385 α lambda -0.8940363E-04 maximum displ.: 0.1268662 α in ANC's #4, #11, #9, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -139.8103361 -0.139810E+03 0.386E-02 0.16 0.0 T 2 -139.8094921 0.844002E-03 0.988E-02 0.20 1.0 T 3 -139.8097514 -0.259283E-03 0.743E-02 0.14 1.0 T 4 -139.8102650 -0.513588E-03 0.310E-02 0.18 1.0 T 5 -139.8102664 -0.142474E-05 0.260E-02 0.16 1.0 T 6 -139.8103552 -0.887614E-04 0.419E-03 0.17 2.5 T 7 -139.8103572 -0.202221E-05 0.131E-03 0.17 8.0 T 8 -139.8103573 -0.114026E-06 0.634E-04 0.17 16.6 T 9 -139.8103573 -0.854783E-09 0.326E-04 0.17 32.3 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.040 sec * total energy : -137.6895453 Eh change -0.7052488E-04 Eh gradient norm : 0.0026806 Eh/α predicted -0.4712397E-04 ( -33.18%) displ. norm : 0.2663684 α lambda -0.9090340E-04 maximum displ.: 0.1441821 α in ANC's #4, #11, #9, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -139.8103685 -0.139810E+03 0.392E-02 0.17 0.0 T 2 -139.8099125 0.455932E-03 0.770E-02 0.19 1.0 T 3 -139.8095027 0.409844E-03 0.871E-02 0.14 1.0 T 4 -139.8102645 -0.761843E-03 0.348E-02 0.18 1.0 T 5 -139.8103556 -0.910794E-04 0.143E-02 0.16 1.0 T 6 -139.8103764 -0.208165E-04 0.561E-03 0.17 1.9 T 7 -139.8103800 -0.355357E-05 0.202E-03 0.17 5.2 T 8 -139.8103804 -0.431577E-06 0.599E-04 0.17 17.6 T 9 -139.8103804 -0.806065E-08 0.382E-04 0.17 27.6 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.040 sec * total energy : -137.6896159 Eh change -0.7060519E-04 Eh gradient norm : 0.0028528 Eh/α predicted -0.4867986E-04 ( -31.05%) displ. norm : 0.2937683 α lambda -0.8609215E-04 maximum displ.: 0.1586045 α in ANC's #4, #11, #9, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -139.8105171 -0.139811E+03 0.398E-02 0.17 0.0 T 2 -139.8102085 0.308645E-03 0.639E-02 0.19 1.0 T 3 -139.8095399 0.668581E-03 0.923E-02 0.15 1.0 T 4 -139.8103895 -0.849636E-03 0.387E-02 0.19 1.0 T 5 -139.8105237 -0.134168E-03 0.619E-03 0.17 1.7 T 6 -139.8105219 0.176037E-05 0.587E-03 0.17 1.8 T 7 -139.8105255 -0.352561E-05 0.256E-03 0.17 4.1 T 8 -139.8105261 -0.621039E-06 0.868E-04 0.17 12.1 T 9 -139.8105261 -0.436088E-07 0.541E-04 0.17 19.5 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.040 sec * total energy : -137.6896789 Eh change -0.6302049E-04 Eh gradient norm : 0.0024179 Eh/α predicted -0.4676367E-04 ( -25.80%) displ. norm : 0.2713849 α lambda -0.6641891E-04 maximum displ.: 0.1469031 α in ANC's #4, #11, #9, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -139.8107660 -0.139811E+03 0.376E-02 0.17 0.0 T 2 -139.8102858 0.480202E-03 0.711E-02 0.20 1.0 T 3 -139.8103195 -0.336792E-04 0.659E-02 0.16 1.0 T 4 -139.8107175 -0.398014E-03 0.324E-02 0.18 1.0 T 5 -139.8107779 -0.603745E-04 0.421E-03 0.17 2.5 T 6 -139.8107756 0.229077E-05 0.506E-03 0.18 2.1 T 7 -139.8107785 -0.285319E-05 0.205E-03 0.17 5.1 T 8 -139.8107788 -0.283582E-06 0.101E-03 0.17 10.4 T 9 -139.8107788 -0.644277E-07 0.657E-04 0.17 16.0 T 10 -139.8107789 -0.426521E-07 0.244E-04 0.17 43.1 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.040 sec * total energy : -137.6897258 Eh change -0.4689371E-04 Eh gradient norm : 0.0016131 Eh/α predicted -0.3565885E-04 ( -23.96%) displ. norm : 0.3265385 α lambda -0.5077073E-04 maximum displ.: 0.1733716 α in ANC's #4, #11, #10, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -139.8113316 -0.139811E+03 0.500E-02 0.17 0.0 T 2 -139.8105514 0.780255E-03 0.875E-02 0.21 1.0 T 3 -139.8105386 0.127652E-04 0.891E-02 0.15 1.0 T 4 -139.8113394 -0.800761E-03 0.328E-02 0.18 1.0 T 5 -139.8113460 -0.665514E-05 0.960E-03 0.18 1.1 T 6 -139.8113541 -0.810166E-05 0.403E-03 0.18 2.6 T 7 -139.8113530 0.109998E-05 0.428E-03 0.18 2.5 T 8 -139.8113550 -0.197713E-05 0.911E-04 0.18 11.6 T 9 -139.8113549 0.126126E-06 0.109E-03 0.17 9.7 T 10 -139.8113550 -0.142999E-06 0.164E-04 0.18 64.3 T 11 -139.8113550 0.435335E-09 0.977E-05 0.18 107.8 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.040 sec * total energy : -137.6897713 Eh change -0.4549703E-04 Eh gradient norm : 0.0021156 Eh/α predicted -0.2658881E-04 ( -41.56%) displ. norm : 0.0985841 α lambda -0.3233478E-04 maximum displ.: 0.0430845 α in ANC's #4, #8, #10, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -139.8115867 -0.139812E+03 0.218E-02 0.17 0.0 T 2 -139.8112403 0.346364E-03 0.545E-02 0.20 1.0 T 3 -139.8115354 -0.295056E-03 0.278E-02 0.17 1.0 T 4 -139.8115676 -0.322208E-04 0.184E-02 0.17 1.0 T 5 -139.8115906 -0.229791E-04 0.564E-03 0.18 1.9 T 6 -139.8115946 -0.403373E-05 0.127E-03 0.17 8.3 T 7 -139.8115945 0.119834E-06 0.109E-03 0.17 9.7 T 8 -139.8115946 -0.130297E-06 0.300E-04 0.17 35.2 T 9 -139.8115946 -0.524361E-08 0.176E-04 0.17 59.8 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.040 sec * total energy : -137.6897973 Eh change -0.2605508E-04 Eh gradient norm : 0.0019219 Eh/α predicted -0.1632619E-04 ( -37.34%) displ. norm : 0.2695766 α lambda -0.5220879E-04 maximum displ.: 0.1082308 α in ANC's #8, #4, #10, ... * RMSD in coord.: 0.5016769 α energy gain -0.2238725E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9997678721494097E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010101 0.010210 0.010348 0.010475 0.010533 0.010591 0.010817 0.010927 0.011238 0.011345 0.011779 Highest eigenvalues 2.164746 2.165027 2.170034 2.253491 2.259359 2.260490 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -139.8109939 -0.139811E+03 0.615E-02 0.16 0.0 T 2 -139.8091147 0.187921E-02 0.132E-01 0.24 1.0 T 3 -139.8105879 -0.147318E-02 0.807E-02 0.15 1.0 T 4 -139.8109551 -0.367165E-03 0.430E-02 0.16 1.0 T 5 -139.8110263 -0.712051E-04 0.172E-02 0.18 1.0 T 6 -139.8110596 -0.333483E-04 0.498E-03 0.17 2.1 T 7 -139.8110575 0.210769E-05 0.517E-03 0.17 2.0 T 8 -139.8110602 -0.272430E-05 0.140E-03 0.17 7.5 T 9 -139.8110604 -0.221011E-06 0.846E-04 0.17 12.5 T 10 -139.8110605 -0.289312E-07 0.510E-04 0.17 20.7 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.040 sec * total energy : -137.6898354 Eh change -0.3803905E-04 Eh gradient norm : 0.0017494 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0365684 α lambda -0.1406785E-04 maximum displ.: 0.0171638 α in ANC's #6, #13, #28, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -139.8111075 -0.139811E+03 0.109E-02 0.17 0.0 T 2 -139.8111013 0.626111E-05 0.117E-02 0.17 1.0 T 3 -139.8110505 0.507866E-04 0.221E-02 0.18 1.0 T 4 -139.8111043 -0.537798E-04 0.841E-03 0.17 1.3 T 5 -139.8111064 -0.207779E-05 0.383E-03 0.17 2.8 T 6 -139.8111080 -0.165272E-05 0.101E-03 0.17 10.5 T 7 -139.8111081 -0.818033E-07 0.305E-04 0.17 34.6 T 8 -139.8111081 -0.610834E-08 0.202E-04 0.17 52.2 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.040 sec * total energy : -137.6898499 Eh change -0.1454108E-04 Eh gradient norm : 0.0007146 Eh/α predicted -0.7141292E-05 ( -50.89%) displ. norm : 0.0683059 α lambda -0.1333361E-04 maximum displ.: 0.0357608 α in ANC's #6, #13, #8, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -139.8110588 -0.139811E+03 0.176E-02 0.17 0.0 T 2 -139.8110175 0.413596E-04 0.245E-02 0.17 1.0 T 3 -139.8108818 0.135716E-03 0.402E-02 0.19 1.0 T 4 -139.8110567 -0.174889E-03 0.106E-02 0.17 1.0 T 5 -139.8110595 -0.287490E-05 0.359E-03 0.17 2.9 T 6 -139.8110598 -0.286041E-06 0.178E-03 0.17 5.9 T 7 -139.8110601 -0.306189E-06 0.562E-04 0.17 18.8 T 8 -139.8110601 -0.136052E-07 0.427E-04 0.17 24.7 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.040 sec * total energy : -137.6898613 Eh change -0.1144183E-04 Eh gradient norm : 0.0010152 Eh/α predicted -0.6687951E-05 ( -41.55%) displ. norm : 0.0548486 α lambda -0.6656224E-05 maximum displ.: 0.0314390 α in ANC's #6, #13, #8, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -139.8110940 -0.139811E+03 0.110E-02 0.17 0.0 T 2 -139.8110903 0.372727E-05 0.131E-02 0.17 1.0 T 3 -139.8110663 0.239200E-04 0.167E-02 0.18 1.0 T 4 -139.8110684 -0.203239E-05 0.152E-02 0.17 1.0 T 5 -139.8110904 -0.220136E-04 0.556E-03 0.17 1.9 T 6 -139.8110943 -0.393446E-05 0.430E-04 0.17 24.5 T 7 -139.8110943 0.861434E-09 0.245E-04 0.17 43.1 T 8 -139.8110943 -0.197431E-08 0.215E-04 0.17 48.9 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.040 sec * total energy : -137.6898691 Eh change -0.7722553E-05 Eh gradient norm : 0.0009065 Eh/α predicted -0.3334071E-05 ( -56.83%) displ. norm : 0.0943775 α lambda -0.9625994E-05 maximum displ.: 0.0530314 α in ANC's #6, #8, #13, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -139.8112663 -0.139811E+03 0.172E-02 0.17 0.0 T 2 -139.8112656 0.679478E-06 0.167E-02 0.17 1.0 T 3 -139.8112663 -0.714444E-06 0.977E-03 0.17 1.1 T 4 -139.8112357 0.306257E-04 0.154E-02 0.18 1.0 T 5 -139.8112628 -0.270756E-04 0.785E-03 0.17 1.3 T 6 -139.8112669 -0.415669E-05 0.545E-04 0.17 19.3 T 7 -139.8112669 -0.514908E-08 0.277E-04 0.17 38.0 T 8 -139.8112669 0.142350E-08 0.251E-04 0.17 41.9 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.040 sec * total energy : -137.6898807 Eh change -0.1166935E-04 Eh gradient norm : 0.0006835 Eh/α predicted -0.4845884E-05 ( -58.47%) displ. norm : 0.1480784 α lambda -0.1276448E-04 maximum displ.: 0.0822953 α in ANC's #6, #8, #2, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -139.8113209 -0.139811E+03 0.257E-02 0.17 0.0 T 2 -139.8113182 0.264020E-05 0.260E-02 0.17 1.0 T 3 -139.8113080 0.101953E-04 0.191E-02 0.17 1.0 T 4 -139.8107656 0.542396E-03 0.682E-02 0.15 1.0 T 5 -139.8112880 -0.522327E-03 0.161E-02 0.18 1.0 T 6 -139.8113221 -0.341067E-04 0.144E-03 0.17 7.3 T 7 -139.8113222 -0.187190E-06 0.662E-04 0.17 15.9 T 8 -139.8113223 -0.236303E-07 0.330E-04 0.17 32.0 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.040 sec * total energy : -137.6898955 Eh change -0.1474839E-04 Eh gradient norm : 0.0007518 Eh/α predicted -0.6444931E-05 ( -56.30%) displ. norm : 0.1703771 α lambda -0.1226223E-04 maximum displ.: 0.0941942 α in ANC's #6, #8, #2, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -139.8112428 -0.139811E+03 0.289E-02 0.17 0.0 T 2 -139.8112373 0.548394E-05 0.294E-02 0.17 1.0 T 3 -139.8111882 0.490795E-04 0.249E-02 0.16 1.0 T 4 -139.8108102 0.378054E-03 0.635E-02 0.19 1.0 T 5 -139.8112123 -0.402182E-03 0.159E-02 0.18 1.0 T 6 -139.8112442 -0.318767E-04 0.160E-03 0.17 6.6 T 7 -139.8112442 0.697406E-08 0.136E-03 0.17 7.7 T 8 -139.8112444 -0.214923E-06 0.340E-04 0.17 31.0 T 9 -139.8112444 0.365122E-08 0.272E-04 0.17 38.7 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.040 sec * total energy : -137.6899100 Eh change -0.1448943E-04 Eh gradient norm : 0.0009573 Eh/α predicted -0.6211576E-05 ( -57.13%) displ. norm : 0.2282124 α lambda -0.1505514E-04 maximum displ.: 0.1254208 α in ANC's #6, #8, #2, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -139.8110462 -0.139811E+03 0.385E-02 0.17 0.0 T 2 -139.8110353 0.108623E-04 0.420E-02 0.17 1.0 T 3 -139.8109544 0.809013E-04 0.321E-02 0.16 1.0 T 4 -139.8104187 0.535727E-03 0.768E-02 0.20 1.0 T 5 -139.8109744 -0.555704E-03 0.241E-02 0.18 1.0 T 6 -139.8110484 -0.740028E-04 0.323E-03 0.17 3.3 T 7 -139.8110488 -0.415698E-06 0.231E-03 0.17 4.6 T 8 -139.8110494 -0.644643E-06 0.483E-04 0.17 21.8 T 9 -139.8110494 0.163064E-07 0.439E-04 0.17 24.0 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.040 sec * total energy : -137.6899276 Eh change -0.1760574E-04 Eh gradient norm : 0.0010108 Eh/α predicted -0.7703024E-05 ( -56.25%) displ. norm : 0.2848295 α lambda -0.1636634E-04 maximum displ.: 0.1554620 α in ANC's #6, #8, #2, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -139.8107463 -0.139811E+03 0.480E-02 0.17 0.0 T 2 -139.8106767 0.695383E-04 0.583E-02 0.18 1.0 T 3 -139.8099933 0.683425E-03 0.794E-02 0.15 1.0 T 4 -139.8105762 -0.582947E-03 0.456E-02 0.18 1.0 T 5 -139.8106659 -0.896434E-04 0.264E-02 0.18 1.0 T 6 -139.8107479 -0.820596E-04 0.615E-03 0.17 1.7 T 7 -139.8107516 -0.367679E-05 0.284E-03 0.17 3.7 T 8 -139.8107525 -0.903639E-06 0.746E-04 0.17 14.1 T 9 -139.8107525 -0.134472E-07 0.460E-04 0.17 22.9 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.040 sec * total energy : -137.6899431 Eh change -0.1555915E-04 Eh gradient norm : 0.0008675 Eh/α predicted -0.8480259E-05 ( -45.50%) displ. norm : 0.1112462 α lambda -0.7132709E-05 maximum displ.: 0.0588891 α in ANC's #6, #8, #2, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -139.8112539 -0.139811E+03 0.185E-02 0.17 0.0 T 2 -139.8112380 0.159002E-04 0.249E-02 0.17 1.0 T 3 -139.8111294 0.108566E-03 0.324E-02 0.16 1.0 T 4 -139.8112436 -0.114217E-03 0.127E-02 0.17 1.0 T 5 -139.8112479 -0.426746E-05 0.776E-03 0.17 1.4 T 6 -139.8112549 -0.703742E-05 0.890E-04 0.17 11.8 T 7 -139.8112549 -0.220608E-07 0.469E-04 0.17 22.5 T 8 -139.8112550 -0.214495E-07 0.163E-04 0.17 64.7 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.040 sec * total energy : -137.6899510 Eh change -0.7818037E-05 Eh gradient norm : 0.0004530 Eh/α predicted -0.3587775E-05 ( -54.11%) displ. norm : 0.1024848 α lambda -0.7681202E-05 maximum displ.: 0.0472158 α in ANC's #6, #8, #4, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -139.8117294 -0.139812E+03 0.158E-02 0.17 0.0 T 2 -139.8117258 0.356191E-05 0.209E-02 0.17 1.0 T 3 -139.8117079 0.179176E-04 0.143E-02 0.16 1.0 T 4 -139.8116833 0.245863E-04 0.210E-02 0.18 1.0 T 5 -139.8117230 -0.397498E-04 0.764E-03 0.17 1.4 T 6 -139.8117302 -0.713648E-05 0.784E-04 0.17 13.4 T 7 -139.8117302 0.333347E-07 0.625E-04 0.17 16.9 T 8 -139.8117302 -0.440163E-07 0.239E-04 0.17 44.2 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.040 sec * total energy : -137.6899589 Eh change -0.7917633E-05 Eh gradient norm : 0.0005963 Eh/α predicted -0.3859214E-05 ( -51.26%) displ. norm : 0.0833332 α lambda -0.4836113E-05 maximum displ.: 0.0356559 α in ANC's #6, #4, #8, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -139.8115416 -0.139812E+03 0.125E-02 0.17 0.0 T 2 -139.8115369 0.475740E-05 0.162E-02 0.17 1.0 T 3 -139.8115049 0.319981E-04 0.178E-02 0.16 1.0 T 4 -139.8115267 -0.218971E-04 0.130E-02 0.17 1.0 T 5 -139.8115384 -0.116102E-04 0.553E-03 0.17 1.9 T 6 -139.8115421 -0.374379E-05 0.442E-04 0.17 23.9 T 7 -139.8115421 0.145753E-07 0.399E-04 0.17 26.4 T 8 -139.8115421 -0.168155E-07 0.184E-04 0.17 57.2 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.040 sec * total energy : -137.6899638 Eh change -0.4880297E-05 Eh gradient norm : 0.0005506 Eh/α predicted -0.2429135E-05 ( -50.23%) displ. norm : 0.0596214 α lambda -0.3256869E-05 maximum displ.: 0.0265680 α in ANC's #4, #6, #13, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 32 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0225537 Eh -14.1526 kcal/mol total RMSD : 0.5327404 a0 0.2819 Å total power (kW/mol): -1.8504587 (step) -11.2788 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 5.250 sec optimizer setup ... 0 min, 0.001 sec ( 0.021%) model hessian ... 0 min, 0.200 sec ( 3.815%) ANC generation ... 0 min, 0.016 sec ( 0.308%) coordinate transformation ... 0 min, 0.002 sec ( 0.038%) single point calculation ... 0 min, 4.964 sec ( 94.549%) optimization log ... 0 min, 0.015 sec ( 0.295%) hessian update ... 0 min, 0.003 sec ( 0.051%) rational function ... 0 min, 0.011 sec ( 0.203%) ================ final structure: ================ 90 xtb: 6.5.1 (b24c23e) N -3.15665889449570 3.61779563896508 7.26530936115700 Mo -2.29833682861229 1.98113962241908 6.61331170163291 N -2.00185680602979 0.60408897227571 7.92965092414797 C -0.95804736773473 0.68153236059782 8.93704549191261 C -0.61076698862271 2.15654140830529 9.16763620902177 N -0.61031091050835 2.84929103624090 7.88272723669832 C -0.92482474149843 4.26552649957155 8.01266035964137 C -2.42784573714092 4.44856780492303 8.20602407444553 C 0.63297387603117 2.63002565305675 7.15084614953808 C 0.38592307513904 2.82943384680747 5.65421608996697 N -0.91111583115423 2.27638445521042 5.31659525853873 H -2.66648194369718 5.51470464095254 8.05008082313247 H -2.72610637438394 4.20946383891698 9.24502208313552 H -0.64422022855659 4.76638824007843 7.08073221778326 H -0.36806243542955 4.73188354863475 8.83999921164752 H 1.18841047360023 2.32987978738405 5.09310505216691 H 0.42783141736112 3.90035136739432 5.38357313788183 H 0.93964552103752 1.59142832867611 7.31027703981459 H 1.43555767682068 3.29127925981397 7.51151534976812 H -1.28736576454162 0.24014058451126 9.88753899067254 H -0.06719981157847 0.11480737215958 8.61032325695472 H -1.39134461383499 2.59758520198087 9.79464080827151 H 0.35373858447418 2.26431807030756 9.68597155706687 C -4.54438787104695 4.05204842961970 7.20995013538267 C -5.32614027390037 3.46773632808252 6.08561087963442 C -6.43415814633561 4.01390795723681 5.57971552016386 C -7.18204139405151 3.38288819917307 4.50829748869071 N -6.64614849878347 2.30656377053804 3.95613594425450 C -7.30188361543935 1.70735501760764 2.96589820900878 N -8.44279974691598 2.06688522044406 2.44463577974366 C -9.03736437705102 3.15837849389178 2.97944612116199 C -10.27914226230764 3.57592912761513 2.45874451113050 C -10.91144079946685 4.66850696303918 2.98448621966466 C -10.33003870789107 5.38302113734099 4.04246659177290 C -9.12216729882883 5.00258896058628 4.56323570255992 C -8.44070675328199 3.88279637815159 4.04853867110545 C -1.00362064504926 1.82330239146108 3.93845673136518 C -0.62631864702671 0.37734497780797 3.89844800814175 C -1.36277962295503 -0.62480847909625 3.40764143495916 C -2.64843277551664 -0.49029836069787 2.74692760611523 N -2.93196742554331 0.65618927017986 2.14757784492931 C -4.11845848065411 0.77788000634223 1.55696574144656 N -5.04659598518355 -0.12794197903702 1.44205507900986 C -4.79117023225359 -1.33066280057105 2.00969986794412 C -5.75277667348159 -2.35283836424683 1.88838382818555 C -5.52126319186785 -3.57901316922984 2.44676525154215 C -4.33399926982693 -3.82240477572589 3.15340831541637 C -3.38585770735734 -2.84358106901034 3.29157818209212 C -3.57807793982834 -1.57614719387414 2.70907996217773 C -2.99898800626909 -0.42805948732092 8.17795112858192 C -4.11375166945163 0.22659129805972 8.93278661869455 C -5.37899105239438 0.37996426266092 8.52445721865719 C -5.97758894744900 -0.16881383742941 7.32076094659821 N -5.44467894109437 -1.25857966031426 6.78689688220191 C -6.02690043097487 -1.77349336631777 5.70832075490702 N -7.12615782415328 -1.38133052093471 5.12799196293661 C -7.72782673523973 -0.29140372410099 5.65708137384561 C -8.94784607311510 0.14347587079862 5.10204256633156 C -9.58860917808908 1.23315158532339 5.62415981764323 C -9.02553158368095 1.93665213121188 6.69768538414150 C -7.84035536470079 1.53448749676750 7.25420045453757 C -7.17107855852436 0.39550270516579 6.76970436840190 H -4.58336872098572 5.15427721408833 7.13821116476506 H -5.04973947621812 3.77684852843956 8.15876645693698 H -4.95218369194033 2.52614759919439 5.68807383218045 H -6.82170705017081 4.94577139896005 5.96927852016618 H -6.81631471239254 0.84127592348186 2.53949690153288 H -10.70066865157980 3.00407571403540 1.64691874380249 H -11.86403095520773 4.98838863468573 2.58877586012381 H -10.84465213341419 6.24226445861247 4.44624227082595 H -8.69273134711967 5.56423506238176 5.37796091681857 H -0.35204385552699 2.41398755411148 3.27557165041749 H -2.03804403153085 1.92297679509006 3.60039080300815 H 0.30481877261856 0.13063719280621 4.40121177068263 H -1.00193716148578 -1.63677486710405 3.52484212268579 H -4.31986313374400 1.74295811707814 1.10452735156005 H -6.66176675047327 -2.13005043799190 1.35198342617587 H -6.25542623606331 -4.36520058480240 2.35453873395990 H -4.17315619794490 -4.79380277726947 3.59766407838850 H -2.48975755774926 -3.04579277172471 3.85681387875644 H -2.57852120980396 -1.27115803499524 8.74694480814042 H -3.38722645458910 -0.78471718519910 7.22113015054242 H -3.81649150956436 0.69888927248340 9.86629797145408 H -6.04761561336777 0.96865051402375 9.13821663583612 H -5.54183250642644 -2.64596559155409 5.28655292996349 H -9.34601109965292 -0.40343276771623 4.26153840252295 H -10.52675717171730 1.56518447343670 5.20398032416385 H -9.53671818474697 2.80598920479560 7.08386623820555 H -7.41823298381396 2.10114889445042 8.06900114269667 N -3.53220401659236 1.25869873699129 5.67018942345431 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9597 N1-C8=1.4513 N1-C24=1.4551 Mo2-N1=1.9597 Mo2-N3=1.9279 Mo2-N6=2.2835 Mo2-N11=1.9217 Mo2-N90=1.7128 N3-Mo2=1.9279 N3-C4=1.4527 N3-C50=1.4565 C4-N3=1.4527 C4-C5=1.5328 C4-H20=1.0985 C4-H21=1.1052 C5-C4=1.5328 C5-N6=1.4598 C5-H22=1.0941 C5-H23=1.1003 N6-Mo2=2.2835 N6-C5=1.4598 N6-C7=1.4565 N6-C9=1.4593 C7-N6=1.4565 C7-C8=1.5264 C7-H14=1.0946 C7-H15=1.1009 C8-N1=1.4513 C8-C7=1.5264 C8-H12=1.1036 C8-H13=1.1071 C9-N6=1.4593 C9-C10=1.5299 C9-H18=1.0946 C9-H19=1.1007 C10-C9=1.5299 C10-N11=1.4499 C10-H16=1.0993 C10-H17=1.1054 N11-Mo2=1.9217 N11-C10=1.4499 N11-C37=1.4537 H12-C8=1.1036 H13-C8=1.1071 H14-C7=1.0946 H15-C7=1.1009 H16-C10=1.0993 H17-C10=1.1054 H18-C9=1.0946 H19-C9=1.1007 H20-C4=1.0985 H21-C4=1.1052 H22-C5=1.0941 H23-C5=1.1003 C24-N1=1.4551 C24-C25=1.4889 C24-H63=1.1052 C24-H64=1.1097 C25-C24=1.4889 C25-C26=1.3349 C25-H65=1.0883 C26-C25=1.3349 C26-C27=1.4510 C26-H66=1.0818 C27-C26=1.4510 C27-N28=1.3231 C27-C36=1.4302 N28-C27=1.3231 N28-C29=1.3303 C29-N28=1.3303 C29-N30=1.3049 C29-H67=1.0806 N30-C29=1.3049 N30-C31=1.3531 C31-N30=1.3531 C31-C32=1.4098 C31-C36=1.4226 C32-C31=1.4098 C32-C33=1.3675 C32-H68=1.0788 C33-C32=1.3675 C33-C34=1.4028 C33-H69=1.0800 C34-C33=1.4028 C34-C35=1.3693 C34-H70=1.0799 C35-C34=1.3693 C35-C36=1.4083 C35-H71=1.0787 C36-C27=1.4302 C36-C31=1.4226 C36-C35=1.4083 C37-N11=1.4537 C37-C38=1.4949 C37-H72=1.1013 C37-H73=1.0928 C38-C37=1.4949 C38-C39=1.3370 C38-H74=1.0866 C39-C38=1.3370 C39-C40=1.4517 C39-H75=1.0807 C40-C39=1.4517 C40-N41=1.3244 C40-C49=1.4299 N41-C40=1.3244 N41-C42=1.3309 C42-N41=1.3309 C42-N43=1.3020 C42-H76=1.0847 N43-C42=1.3020 N43-C44=1.3543 C44-N43=1.3543 C44-C45=1.4086 C44-C49=1.4216 C45-C44=1.4086 C45-C46=1.3671 C45-H77=1.0787 C46-C45=1.3671 C46-C47=1.4029 C46-H78=1.0796 C47-C46=1.4029 C47-C48=1.3697 C47-H79=1.0802 C48-C47=1.3697 C48-C49=1.4081 C48-H80=1.0786 C49-C40=1.4299 C49-C44=1.4216 C49-C48=1.4081 C50-N3=1.4565 C50-C51=1.4970 C50-H81=1.1006 C50-H82=1.0924 C51-C50=1.4970 C51-C52=1.3383 C51-H83=1.0876 C52-C51=1.3383 C52-C53=1.4520 C52-H84=1.0818 C53-C52=1.4520 C53-N54=1.3254 C53-C62=1.4306 N54-C53=1.3254 N54-C55=1.3295 C55-N54=1.3295 C55-N56=1.3034 C55-H85=1.0837 N56-C55=1.3034 N56-C57=1.3527 C57-N56=1.3527 C57-C58=1.4091 C57-C62=1.4212 C58-C57=1.4091 C58-C59=1.3677 C58-H86=1.0789 C59-C58=1.3677 C59-C60=1.4016 C59-H87=1.0802 C60-C59=1.4016 C60-C61=1.3697 C60-H88=1.0799 C61-C60=1.3697 C61-C62=1.4071 C61-H89=1.0785 C62-C53=1.4306 C62-C57=1.4212 C62-C61=1.4071 H63-C24=1.1052 H64-C24=1.1097 H65-C25=1.0883 H66-C26=1.0818 H67-C29=1.0806 H68-C32=1.0788 H69-C33=1.0800 H70-C34=1.0799 H71-C35=1.0787 H72-C37=1.1013 H73-C37=1.0928 H74-C38=1.0866 H75-C39=1.0807 H76-C42=1.0847 H77-C45=1.0787 H78-C46=1.0796 H79-C47=1.0802 H80-C48=1.0786 H81-C50=1.1006 H82-C50=1.0924 H83-C51=1.0876 H84-C52=1.0818 H85-C55=1.0837 H86-C58=1.0789 H87-C59=1.0802 H88-C60=1.0799 H89-C61=1.0785 N90-Mo2=1.7128 C H Rav=1.0901 sigma=0.0103 Rmin=1.0785 Rmax=1.1097 39 C C Rav=1.4200 sigma=0.0534 Rmin=1.3349 Rmax=1.5328 33 N C Rav=1.3823 sigma=0.0644 Rmin=1.3020 Rmax=1.4598 21 Mo N Rav=1.9611 sigma=0.1834 Rmin=1.7128 Rmax=2.2835 5 selected bond angles (degree) -------------------- C8-N1-Mo2=118.28 C24-N1-Mo2=130.86 C24-N1-C8=109.44 N3-Mo2-N1=115.89 N6-Mo2-N1= 79.71 N6-Mo2-N3= 77.19 N11-Mo2-N1=114.35 N11-Mo2-N3=117.35 N11-Mo2-N6= 77.47 N90-Mo2-N1=102.71 N90-Mo2-N3=100.69 N90-Mo2-N6=177.37 N90-Mo2-N11=102.31 C4-N3-Mo2=123.09 C50-N3-Mo2=121.15 C50-N3-C4=114.30 C5-C4-N3=108.57 H20-C4-N3=111.30 H20-C4-C5=108.93 H21-C4-N3=110.29 H21-C4-C5=110.81 H21-C4-H20=106.94 N6-C5-C4=108.92 H22-C5-C4=108.21 H22-C5-N6=108.26 H23-C5-C4=111.33 H23-C5-N6=111.59 H23-C5-H22=108.42 C5-N6-Mo2=107.98 C7-N6-Mo2=105.05 C7-N6-C5=112.51 C9-N6-Mo2=107.09 C9-N6-C5=111.74 C9-N6-C7=112.01 C8-C7-N6=109.91 H14-C7-N6=108.28 H14-C7-C8=107.78 H15-C7-N6=111.70 H15-C7-C8=110.61 H15-C7-H14=108.44 C7-C8-N1=110.10 H12-C8-N1=110.66 H12-C8-C7=108.11 H13-C8-N1=110.45 H13-C8-C7=110.99 H13-C8-H12=106.44 C10-C9-N6=109.48 H18-C9-N6=107.95 H18-C9-C10=108.14 H19-C9-N6=111.51 H19-C9-C10=111.10 H19-C9-H18=108.54 N11-C10-C9=108.82 H16-C10-C9=108.80 H16-C10-N11=111.15 H17-C10-C9=111.08 H17-C10-N11=110.27 H17-C10-H16=106.72 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8= 66.35 N3-Mo2-N1-C24=261.54 N6-Mo2-N1-C8=356.14 N6-Mo2-N1-C24=191.34 N11-Mo2-N1-C8=285.06 N11-Mo2-N1-C24=120.25 N90-Mo2-N1-C8=175.06 N90-Mo2-N1-C24= 10.25 C4-N3-Mo2-N1=285.30 C4-N3-Mo2-N6=357.00 C4-N3-Mo2-N11= 65.40 C4-N3-Mo2-N90=175.40 C50-N3-Mo2-N1= 90.70 C50-N3-Mo2-N6=162.39 C50-N3-Mo2-N11=230.80 C50-N3-Mo2-N90=340.79 C5-C4-N3-Mo2= 24.35 C5-C4-N3-C50=218.05 H20-C4-N3-Mo2=144.23 H20-C4-N3-C50=337.93 H21-C4-N3-Mo2=262.76 H21-C4-N3-C50= 96.46 N6-C5-C4-N3=320.12 N6-C5-C4-H20=198.77 N6-C5-C4-H21= 81.39 H22-C5-C4-N3= 77.61 H22-C5-C4-H20=316.26 H22-C5-C4-H21=198.88 H23-C5-C4-N3=196.66 H23-C5-C4-H20= 75.31 H23-C5-C4-H21=317.93 C5-N6-Mo2-N1= 99.75 C5-N6-Mo2-N3=339.98 C5-N6-Mo2-N11=217.76 C5-N6-Mo2-N90=303.39 C7-N6-Mo2-N1=339.48 C7-N6-Mo2-N3=219.72 C7-N6-Mo2-N11= 97.50 C7-N6-Mo2-N90=183.12 C9-N6-Mo2-N1=220.23 C9-N6-Mo2-N3=100.46 C9-N6-Mo2-N11=338.24 C9-N6-Mo2-N90= 63.86 Mo2-N6-C5-C4= 37.16 Mo2-N6-C5-H22=279.71 Mo2-N6-C5-H23=160.47 C7-N6-C5-C4=152.62 C7-N6-C5-H22= 35.17 C7-N6-C5-H23=275.94 C9-N6-C5-C4=279.64 C9-N6-C5-H22=162.19 C9-N6-C5-H23= 42.95 C8-C7-N6-Mo2= 39.53 C8-C7-N6-C5=282.32 C8-C7-N6-C9=155.44 H14-C7-N6-Mo2=282.04 H14-C7-N6-C5=164.82 H14-C7-N6-C9= 37.95 H15-C7-N6-Mo2=162.70 H15-C7-N6-C5= 45.48 H15-C7-N6-C9=278.61 C7-C8-N1-Mo2= 27.07 C7-C8-N1-C24=194.93 H12-C8-N1-Mo2=146.53 H12-C8-N1-C24=314.39 H13-C8-N1-Mo2=264.13 H13-C8-N1-C24= 72.00 N1-C8-C7-N6=314.88 N1-C8-C7-H14= 72.68 N1-C8-C7-H15=191.08 H12-C8-C7-N6=193.88 H12-C8-C7-H14=311.68 H12-C8-C7-H15= 70.08 H13-C8-C7-N6= 77.49 H13-C8-C7-H14=195.30 H13-C8-C7-H15=313.69 C10-C9-N6-Mo2= 37.84 C10-C9-N6-C5=155.90 C10-C9-N6-C7=283.18 H18-C9-N6-Mo2=280.34 H18-C9-N6-C5= 38.39 H18-C9-N6-C7=165.68 H19-C9-N6-Mo2=161.20 H19-C9-N6-C5=279.25 H19-C9-N6-C7= 46.54 N11-C10-C9-N6=321.22 N11-C10-C9-H18= 78.60 N11-C10-C9-H19=197.62 H16-C10-C9-N6=199.97 H16-C10-C9-H18=317.35 H16-C10-C9-H19= 76.38 H17-C10-C9-N6= 82.79 H17-C10-C9-H18=200.17 H17-C10-C9-H19=319.19 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 249 : : # atomic orbitals 248 : : # shells 142 : : # electrons 256 : : 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 -139.8115421 -0.139812E+03 0.828E-05 0.17 0.0 T 2 -139.8115421 0.172702E-08 0.163E-04 0.17 64.8 T 3 -139.8115421 0.407519E-08 0.226E-04 0.17 46.6 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6973006 -18.9745 ... ... ... ... 122 2.0000 -0.3608530 -9.8193 123 2.0000 -0.3600986 -9.7988 124 2.0000 -0.3566474 -9.7049 125 2.0000 -0.3526024 -9.5948 126 2.0000 -0.3412339 -9.2854 127 2.0000 -0.3400472 -9.2532 128 1.9202 -0.3003354 -8.1725 (HOMO) 129 0.0691 -0.2941495 -8.0042 (LUMO) 130 0.0071 -0.2919552 -7.9445 131 0.0036 -0.2913018 -7.9267 132 -0.2471771 -6.7260 133 -0.2458291 -6.6894 ... ... ... 248 1.4699459 39.9993 ------------------------------------------------------------- HL-Gap 0.0061859 Eh 0.1683 eV Fermi-level -0.2973131 Eh -8.0903 eV SCC (total) 0 d, 0 h, 0 min, 0.091 sec SCC setup ... 0 min, 0.002 sec ( 2.349%) Dispersion ... 0 min, 0.002 sec ( 2.371%) classical contributions ... 0 min, 0.000 sec ( 0.198%) integral evaluation ... 0 min, 0.011 sec ( 11.985%) iterations ... 0 min, 0.034 sec ( 37.546%) molecular gradient ... 0 min, 0.040 sec ( 44.248%) printout ... 0 min, 0.001 sec ( 1.252%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -137.689963755191 Eh :: :: total w/o Gsasa/hb -137.648544001014 Eh :: :: gradient norm 0.000549884671 Eh/a0 :: :: HOMO-LUMO gap 0.168327988761 eV :: ::.................................................:: :: SCC energy -139.811542102848 Eh :: :: -> isotropic ES 0.173469341749 Eh :: :: -> anisotropic ES 0.021923873487 Eh :: :: -> anisotropic XC 0.114116614091 Eh :: :: -> dispersion -0.144869684545 Eh :: :: -> Gsolv -0.071834650775 Eh :: :: -> Gelec -0.030414896599 Eh :: :: -> Gsasa -0.045943634048 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.113483425584 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000024 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00055 estimated CPU time 49.04 min estimated wall time 4.09 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : -9.52 10.46 18.54 19.82 23.44 33.80 eigval : 36.87 40.06 42.88 46.23 54.13 59.89 eigval : 68.05 71.61 77.47 88.12 106.26 107.64 eigval : 111.93 115.45 133.27 150.39 156.32 164.92 eigval : 166.66 170.81 171.44 180.28 184.39 188.29 eigval : 194.28 208.64 214.28 225.46 235.89 244.47 eigval : 251.53 258.92 260.62 277.79 289.58 300.10 eigval : 304.86 327.65 338.70 361.93 370.43 373.71 eigval : 377.01 388.60 391.57 397.86 401.54 414.87 eigval : 421.19 422.52 424.77 431.42 434.38 458.54 eigval : 471.16 473.79 489.60 496.83 498.34 502.55 eigval : 511.25 514.34 523.83 527.62 531.50 544.65 eigval : 553.68 570.57 578.30 590.17 594.52 623.19 eigval : 630.02 633.26 636.37 644.60 652.13 734.76 eigval : 738.38 739.84 761.84 762.70 763.58 770.27 eigval : 771.26 781.61 786.47 792.54 798.51 800.96 eigval : 804.98 805.44 805.91 859.33 866.16 867.76 eigval : 868.22 872.91 888.72 889.86 894.97 897.59 eigval : 902.47 903.11 904.51 905.51 907.83 909.45 eigval : 910.39 915.68 925.46 927.18 927.61 929.59 eigval : 934.96 950.53 978.09 983.61 999.03 1012.26 eigval : 1017.52 1032.43 1038.33 1039.67 1044.81 1048.94 eigval : 1057.81 1061.79 1067.67 1070.87 1071.81 1073.31 eigval : 1078.82 1083.27 1091.18 1100.88 1112.97 1120.97 eigval : 1137.22 1144.20 1144.84 1147.63 1153.26 1155.60 eigval : 1175.32 1179.47 1180.14 1181.34 1184.74 1189.36 eigval : 1194.07 1203.68 1206.26 1208.69 1210.40 1215.66 eigval : 1218.59 1223.40 1224.74 1225.96 1238.64 1239.67 eigval : 1244.00 1248.44 1252.87 1255.94 1261.10 1264.73 eigval : 1269.61 1271.05 1273.45 1283.65 1285.62 1296.74 eigval : 1315.93 1317.64 1324.65 1329.60 1331.32 1332.28 eigval : 1337.35 1338.11 1347.71 1349.46 1350.14 1357.10 eigval : 1368.86 1381.60 1382.95 1385.81 1391.35 1392.40 eigval : 1416.94 1420.17 1430.93 1433.13 1436.27 1440.07 eigval : 1453.88 1459.92 1462.17 1463.75 1464.78 1479.49 eigval : 1487.30 1495.58 1497.77 1520.85 1522.90 1525.79 eigval : 1539.20 1543.06 1549.25 1599.25 1599.93 1601.61 eigval : 1640.63 1646.80 1649.84 2730.25 2767.62 2795.19 eigval : 2797.00 2805.99 2838.03 2846.00 2852.54 2869.35 eigval : 2871.91 2876.92 2889.07 2896.89 2934.12 2952.18 eigval : 2954.50 2957.95 2962.31 2967.23 2992.88 3003.57 eigval : 3022.58 3039.92 3057.13 3059.54 3071.53 3076.70 eigval : 3077.64 3078.29 3079.48 3085.27 3086.36 3088.01 eigval : 3096.48 3097.60 3099.11 3103.70 3104.01 3105.60 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6973010 -18.9745 ... ... ... ... 116 2.0000 -0.3954179 -10.7599 117 2.0000 -0.3931816 -10.6990 118 2.0000 -0.3927777 -10.6880 119 2.0000 -0.3867250 -10.5233 120 2.0000 -0.3775457 -10.2735 121 2.0000 -0.3729830 -10.1494 122 2.0000 -0.3608530 -9.8193 123 2.0000 -0.3600985 -9.7988 124 2.0000 -0.3566473 -9.7049 125 2.0000 -0.3526030 -9.5948 126 2.0000 -0.3412367 -9.2855 127 2.0000 -0.3400503 -9.2532 128 1.9204 -0.3003395 -8.1727 (HOMO) 129 0.0690 -0.2941494 -8.0042 (LUMO) 130 0.0071 -0.2919553 -7.9445 131 0.0036 -0.2913018 -7.9267 132 -0.2471769 -6.7260 133 -0.2458291 -6.6894 134 -0.2445759 -6.6552 135 -0.2371045 -6.4519 136 -0.2327744 -6.3341 137 -0.2296508 -6.2491 138 -0.2282461 -6.2109 139 -0.2259190 -6.1476 ... ... ... 248 1.4699444 39.9992 ------------------------------------------------------------- HL-Gap 0.0061902 Eh 0.1684 eV Fermi-level -0.2973151 Eh -8.0904 eV # Z covCN q C6AA α(0) 1 7 N 2.673 -0.275 27.113 7.733 2 42 Mo 4.885 0.573 359.438 38.994 3 7 N 2.683 -0.255 26.622 7.663 4 6 C 3.828 0.018 20.255 6.404 5 6 C 3.803 -0.001 20.597 6.461 6 7 N 3.503 -0.130 23.806 7.247 7 6 C 3.828 0.001 20.542 6.449 8 6 C 3.871 0.025 20.113 6.377 9 6 C 3.812 -0.001 20.588 6.458 10 6 C 3.835 0.019 20.223 6.398 11 7 N 2.681 -0.256 26.635 7.665 12 1 H 0.923 0.037 2.488 2.467 13 1 H 0.922 0.030 2.581 2.513 14 1 H 0.924 0.064 2.150 2.293 15 1 H 0.923 0.048 2.351 2.398 16 1 H 0.923 0.049 2.329 2.387 17 1 H 0.922 0.036 2.510 2.478 18 1 H 0.924 0.066 2.133 2.284 19 1 H 0.923 0.048 2.340 2.392 20 1 H 0.923 0.052 2.300 2.372 21 1 H 0.922 0.041 2.434 2.440 22 1 H 0.924 0.063 2.168 2.302 23 1 H 0.923 0.049 2.327 2.386 24 6 C 3.787 0.026 20.143 6.392 25 6 C 2.896 -0.041 29.015 8.832 26 6 C 2.902 -0.065 29.610 8.922 27 6 C 2.962 0.119 25.390 8.265 28 7 N 1.842 -0.305 28.749 7.946 29 6 C 2.894 0.161 24.531 8.120 30 7 N 1.838 -0.300 28.630 7.929 31 6 C 2.990 0.104 25.686 8.314 32 6 C 2.919 -0.045 29.121 8.849 33 6 C 2.916 -0.025 28.634 8.775 34 6 C 2.916 -0.031 28.774 8.796 35 6 C 2.914 -0.038 28.937 8.821 36 6 C 2.976 -0.024 28.590 8.771 37 6 C 3.837 0.001 20.530 6.446 38 6 C 2.895 -0.018 28.460 8.747 39 6 C 2.899 -0.054 29.343 8.882 40 6 C 2.959 0.129 25.173 8.230 41 7 N 1.839 -0.286 28.262 7.878 42 6 C 2.898 0.168 24.389 8.097 43 7 N 1.838 -0.296 28.513 7.913 44 6 C 2.993 0.111 25.541 8.290 45 6 C 2.919 -0.043 29.070 8.842 46 6 C 2.916 -0.024 28.597 8.769 47 6 C 2.917 -0.031 28.770 8.796 48 6 C 2.914 -0.039 28.975 8.827 49 6 C 2.977 -0.016 28.405 8.742 50 6 C 3.847 0.000 20.547 6.448 51 6 C 2.897 -0.019 28.479 8.750 52 6 C 2.898 -0.053 29.328 8.879 53 6 C 2.959 0.131 25.131 8.223 54 7 N 1.839 -0.284 28.204 7.870 55 6 C 2.902 0.166 24.430 8.104 56 7 N 1.838 -0.302 28.669 7.935 57 6 C 2.995 0.118 25.388 8.265 58 6 C 2.920 -0.046 29.153 8.854 59 6 C 2.916 -0.029 28.719 8.788 60 6 C 2.917 -0.036 28.884 8.813 61 6 C 2.915 -0.043 29.077 8.842 62 6 C 2.977 -0.013 28.326 8.730 63 1 H 0.922 0.045 2.380 2.412 64 1 H 0.922 0.046 2.374 2.410 65 1 H 0.925 0.145 1.423 1.866 66 1 H 0.925 0.047 2.355 2.400 67 1 H 0.926 0.061 2.191 2.315 68 1 H 0.926 0.054 2.272 2.357 69 1 H 0.926 0.052 2.294 2.369 70 1 H 0.926 0.051 2.311 2.377 71 1 H 0.926 0.043 2.403 2.424 72 1 H 0.923 0.048 2.340 2.392 73 1 H 0.924 0.112 1.680 2.027 74 1 H 0.925 0.061 2.188 2.313 75 1 H 0.926 0.059 2.208 2.324 76 1 H 0.925 0.022 2.706 2.572 77 1 H 0.926 0.053 2.277 2.360 78 1 H 0.926 0.055 2.260 2.351 79 1 H 0.926 0.053 2.288 2.366 80 1 H 0.926 0.048 2.342 2.393 81 1 H 0.923 0.050 2.323 2.384 82 1 H 0.924 0.113 1.673 2.023 83 1 H 0.925 0.059 2.216 2.328 84 1 H 0.925 0.052 2.291 2.367 85 1 H 0.925 0.025 2.661 2.551 86 1 H 0.926 0.047 2.353 2.399 87 1 H 0.926 0.042 2.423 2.434 88 1 H 0.926 0.046 2.364 2.404 89 1 H 0.926 0.040 2.442 2.444 90 7 N 0.857 -0.562 35.692 8.676 Mol. C6AA /au·bohr⁶ : 111610.479709 Mol. C8AA /au·bohr⁸ : 3045749.310000 Mol. α(0) /au : 534.289570 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 3.306 -- 2 Mo 1.074 8 C 1.003 24 C 0.994 2 42 Mo 7.123 -- 90 N 2.593 11 N 1.109 3 N 1.101 1 N 1.074 6 N 0.282 3 7 N 3.348 -- 2 Mo 1.101 4 C 0.998 50 C 0.979 4 6 C 3.989 -- 3 N 0.998 5 C 0.986 20 H 0.961 21 H 0.946 5 6 C 3.977 -- 4 C 0.986 6 N 0.982 23 H 0.966 22 H 0.956 6 7 N 3.380 -- 7 C 0.984 9 C 0.982 5 C 0.982 2 Mo 0.282 7 6 C 3.978 -- 8 C 0.991 6 N 0.984 15 H 0.965 14 H 0.953 8 6 C 3.990 -- 1 N 1.003 7 C 0.991 12 H 0.957 13 H 0.945 9 6 C 3.977 -- 10 C 0.989 6 N 0.982 19 H 0.966 18 H 0.955 10 6 C 3.988 -- 11 N 1.001 9 C 0.989 16 H 0.960 17 H 0.948 11 7 N 3.352 -- 2 Mo 1.109 10 C 1.001 37 C 0.983 12 1 H 0.998 -- 8 C 0.957 13 1 H 0.999 -- 8 C 0.945 14 1 H 0.995 -- 7 C 0.953 15 1 H 0.996 -- 7 C 0.965 16 1 H 0.997 -- 10 C 0.960 17 1 H 0.997 -- 10 C 0.948 18 1 H 0.995 -- 9 C 0.955 19 1 H 0.996 -- 9 C 0.966 20 1 H 0.996 -- 4 C 0.961 21 1 H 0.996 -- 4 C 0.946 22 1 H 0.996 -- 5 C 0.956 23 1 H 0.996 -- 5 C 0.966 24 6 C 3.988 -- 25 C 1.024 1 N 0.994 63 H 0.945 64 H 0.924 25 6 C 3.947 -- 26 C 1.808 24 C 1.024 65 H 0.871 26 6 C 3.984 -- 25 C 1.808 27 C 1.109 66 H 0.956 27 6 C 3.956 -- 28 N 1.434 36 C 1.212 26 C 1.109 28 7 N 3.046 -- 27 C 1.434 29 C 1.348 29 6 C 3.958 -- 30 N 1.512 28 N 1.348 67 H 0.946 30 7 N 3.030 -- 29 C 1.512 31 C 1.268 31 6 C 3.975 -- 32 C 1.273 30 N 1.268 36 C 1.246 32 6 C 3.981 -- 33 C 1.552 31 C 1.273 68 H 0.967 35 C 0.116 33 6 C 3.984 -- 32 C 1.552 34 C 1.327 69 H 0.969 34 6 C 3.980 -- 35 C 1.545 33 C 1.327 70 H 0.969 35 6 C 3.984 -- 34 C 1.545 36 C 1.293 71 H 0.962 32 C 0.116 36 6 C 3.987 -- 35 C 1.293 31 C 1.246 27 C 1.212 37 6 C 3.979 -- 38 C 1.012 11 N 0.983 72 H 0.944 73 H 0.912 38 6 C 3.967 -- 39 C 1.801 37 C 1.012 74 H 0.950 39 6 C 3.987 -- 38 C 1.801 40 C 1.104 75 H 0.955 40 6 C 3.964 -- 41 N 1.430 49 C 1.215 39 C 1.104 41 7 N 3.058 -- 40 C 1.430 42 C 1.344 42 6 C 3.969 -- 43 N 1.521 41 N 1.344 76 H 0.956 43 7 N 3.046 -- 42 C 1.521 44 C 1.261 44 6 C 3.975 -- 45 C 1.275 43 N 1.261 49 C 1.248 45 6 C 3.983 -- 46 C 1.550 44 C 1.275 77 H 0.967 48 C 0.117 46 6 C 3.984 -- 45 C 1.550 47 C 1.326 78 H 0.969 47 6 C 3.982 -- 48 C 1.544 46 C 1.326 79 H 0.969 48 6 C 3.988 -- 47 C 1.544 49 C 1.293 80 H 0.962 45 C 0.117 49 6 C 3.988 -- 48 C 1.293 44 C 1.248 40 C 1.215 50 6 C 3.977 -- 51 C 1.006 3 N 0.979 81 H 0.948 82 H 0.915 51 6 C 3.960 -- 52 C 1.790 50 C 1.006 83 H 0.950 52 6 C 3.985 -- 51 C 1.790 53 C 1.103 84 H 0.955 53 6 C 3.950 -- 54 N 1.422 62 C 1.212 52 C 1.103 54 7 N 3.053 -- 53 C 1.422 55 C 1.352 55 6 C 3.965 -- 56 N 1.513 54 N 1.352 85 H 0.953 56 7 N 3.028 -- 55 C 1.513 57 C 1.266 57 6 C 3.975 -- 58 C 1.272 56 N 1.266 62 C 1.248 58 6 C 3.976 -- 59 C 1.546 57 C 1.272 86 H 0.967 61 C 0.113 59 6 C 3.982 -- 58 C 1.546 60 C 1.330 87 H 0.970 60 6 C 3.978 -- 61 C 1.539 59 C 1.330 88 H 0.969 61 6 C 3.980 -- 60 C 1.539 62 C 1.294 89 H 0.962 58 C 0.113 62 6 C 3.987 -- 61 C 1.294 57 C 1.248 53 C 1.212 63 1 H 0.996 -- 24 C 0.945 64 1 H 0.993 -- 24 C 0.924 65 1 H 0.978 -- 25 C 0.871 66 1 H 0.994 -- 26 C 0.956 67 1 H 0.995 -- 29 C 0.946 68 1 H 0.997 -- 32 C 0.967 69 1 H 0.996 -- 33 C 0.969 70 1 H 0.997 -- 34 C 0.969 71 1 H 0.998 -- 35 C 0.962 72 1 H 0.995 -- 37 C 0.944 73 1 H 0.986 -- 37 C 0.912 74 1 H 0.995 -- 38 C 0.950 75 1 H 0.996 -- 39 C 0.955 76 1 H 0.999 -- 42 C 0.956 77 1 H 0.997 -- 45 C 0.967 78 1 H 0.996 -- 46 C 0.969 79 1 H 0.997 -- 47 C 0.969 80 1 H 0.998 -- 48 C 0.962 81 1 H 0.995 -- 50 C 0.948 82 1 H 0.986 -- 50 C 0.915 83 1 H 0.995 -- 51 C 0.950 84 1 H 0.996 -- 52 C 0.955 85 1 H 0.998 -- 55 C 0.953 86 1 H 0.997 -- 58 C 0.967 87 1 H 0.997 -- 59 C 0.970 88 1 H 0.997 -- 60 C 0.969 89 1 H 0.998 -- 61 C 0.962 90 7 N 2.954 -- 2 Mo 2.593 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 3.657 1.886 4.015 full: 4.535 2.908 5.169 18.977 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -83.221 -17.275 -4.248 21.345 56.923 87.468 q+dip: -104.700 -28.472 -2.917 30.492 84.614 107.617 full: -107.403 -25.198 -4.272 22.843 80.849 111.675 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 757.7619132 center of mass at/Å : -4.5968514 1.3507330 5.3724344 moments of inertia/u·Å² : 0.6314406E+04 0.9963025E+04 0.1215056E+05 rotational constants/cm⁻¹ : 0.2669710E-02 0.1692019E-02 0.1387395E-02 * 92 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9597095 (max) 2 42 Mo 3 7 N 1.9279312 3 7 N 4 6 C 1.4527146 4 6 C 5 6 C 1.5327844 5 6 C 6 7 N 1.4597581 6 7 N 7 6 C 1.4565455 1 7 N 8 6 C 1.4513082 7 6 C 8 6 C 1.5264227 6 7 N 9 6 C 1.4592754 9 6 C 10 6 C 1.5299345 2 42 Mo 11 7 N 1.9217247 10 6 C 11 7 N 1.4498834 8 6 C 12 1 H 1.1035912 8 6 C 13 1 H 1.1070895 7 6 C 14 1 H 1.0945737 7 6 C 15 1 H 1.1008919 10 6 C 16 1 H 1.0992662 10 6 C 17 1 H 1.1053816 9 6 C 18 1 H 1.0946005 9 6 C 19 1 H 1.1006723 4 6 C 20 1 H 1.0985060 4 6 C 21 1 H 1.1052304 5 6 C 22 1 H 1.0940549 5 6 C 23 1 H 1.1002539 1 7 N 24 6 C 1.4551399 24 6 C 25 6 C 1.4888575 25 6 C 26 6 C 1.3348923 27 6 C 28 7 N 1.3230790 28 7 N 29 6 C 1.3302672 29 6 C 30 7 N 1.3048626 30 7 N 31 6 C 1.3531028 31 6 C 32 6 C 1.4097842 32 6 C 33 6 C 1.3674547 33 6 C 34 6 C 1.4028121 34 6 C 35 6 C 1.3692636 27 6 C 36 6 C 1.4302186 31 6 C 36 6 C 1.4225825 35 6 C 36 6 C 1.4082746 11 7 N 37 6 C 1.4536529 38 6 C 39 6 C 1.3370033 40 6 C 41 7 N 1.3244041 41 7 N 42 6 C 1.3309368 42 6 C 43 7 N 1.3019821 43 7 N 44 6 C 1.3542528 44 6 C 45 6 C 1.4086333 45 6 C 46 6 C 1.3670747 46 6 C 47 6 C 1.4029183 47 6 C 48 6 C 1.3697297 40 6 C 49 6 C 1.4299443 44 6 C 49 6 C 1.4216147 48 6 C 49 6 C 1.4080631 3 7 N 50 6 C 1.4564527 51 6 C 52 6 C 1.3383151 53 6 C 54 7 N 1.3253655 54 7 N 55 6 C 1.3294528 55 6 C 56 7 N 1.3034341 56 7 N 57 6 C 1.3527313 57 6 C 58 6 C 1.4091259 58 6 C 59 6 C 1.3676905 59 6 C 60 6 C 1.4015801 60 6 C 61 6 C 1.3697038 53 6 C 62 6 C 1.4305713 57 6 C 62 6 C 1.4211753 61 6 C 62 6 C 1.4071086 24 6 C 63 1 H 1.1052486 24 6 C 64 1 H 1.1096702 25 6 C 65 1 H 1.0883330 26 6 C 66 1 H 1.0818148 29 6 C 67 1 H 1.0805963 32 6 C 68 1 H 1.0787781 33 6 C 69 1 H 1.0799718 34 6 C 70 1 H 1.0798894 35 6 C 71 1 H 1.0787210 37 6 C 72 1 H 1.1013075 37 6 C 73 1 H 1.0928200 38 6 C 74 1 H 1.0865787 39 6 C 75 1 H 1.0807495 42 6 C 76 1 H 1.0847305 45 6 C 77 1 H 1.0787136 46 6 C 78 1 H 1.0796258 47 6 C 79 1 H 1.0802074 48 6 C 80 1 H 1.0785994 50 6 C 81 1 H 1.1006187 50 6 C 82 1 H 1.0924470 51 6 C 83 1 H 1.0875995 52 6 C 84 1 H 1.0818092 55 6 C 85 1 H 1.0836914 58 6 C 86 1 H 1.0789309 59 6 C 87 1 H 1.0802400 60 6 C 88 1 H 1.0799049 61 6 C 89 1 H 1.0785142 (min) 2 42 Mo 90 7 N 1.7128424 * 4 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 39 1.0901083 1.1096702 1.0785142 6 C 6 C 28 1.4111976 1.5327844 1.3348923 6 C 7 N 21 1.3823144 1.4597581 1.3019821 7 N 42 Mo 4 1.8805520 1.9597095 1.7128424 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : -9.52 10.46 18.54 19.82 23.44 33.80 eigval : 36.87 40.06 42.88 46.23 54.13 59.89 eigval : 68.05 71.61 77.47 88.12 106.26 107.64 eigval : 111.93 115.45 133.27 150.39 156.32 164.92 eigval : 166.66 170.81 171.44 180.28 184.39 188.29 eigval : 194.28 208.64 214.28 225.46 235.89 244.47 eigval : 251.53 258.92 260.62 277.79 289.58 300.10 eigval : 304.86 327.65 338.70 361.93 370.43 373.71 eigval : 377.01 388.60 391.57 397.86 401.54 414.87 eigval : 421.19 422.52 424.77 431.42 434.38 458.54 eigval : 471.16 473.79 489.60 496.83 498.34 502.55 eigval : 511.25 514.34 523.83 527.62 531.50 544.65 eigval : 553.68 570.57 578.30 590.17 594.52 623.19 eigval : 630.02 633.26 636.37 644.60 652.13 734.76 eigval : 738.38 739.84 761.84 762.70 763.58 770.27 eigval : 771.26 781.61 786.47 792.54 798.51 800.96 eigval : 804.98 805.44 805.91 859.33 866.16 867.76 eigval : 868.22 872.91 888.72 889.86 894.97 897.59 eigval : 902.47 903.11 904.51 905.51 907.83 909.45 eigval : 910.39 915.68 925.46 927.18 927.61 929.59 eigval : 934.96 950.53 978.09 983.61 999.03 1012.26 eigval : 1017.52 1032.43 1038.33 1039.67 1044.81 1048.94 eigval : 1057.81 1061.79 1067.67 1070.87 1071.81 1073.31 eigval : 1078.82 1083.27 1091.18 1100.88 1112.97 1120.97 eigval : 1137.22 1144.20 1144.84 1147.63 1153.26 1155.60 eigval : 1175.32 1179.47 1180.14 1181.34 1184.74 1189.36 eigval : 1194.07 1203.68 1206.26 1208.69 1210.40 1215.66 eigval : 1218.59 1223.40 1224.74 1225.96 1238.64 1239.67 eigval : 1244.00 1248.44 1252.87 1255.94 1261.10 1264.73 eigval : 1269.61 1271.05 1273.45 1283.65 1285.62 1296.74 eigval : 1315.93 1317.64 1324.65 1329.60 1331.32 1332.28 eigval : 1337.35 1338.11 1347.71 1349.46 1350.14 1357.10 eigval : 1368.86 1381.60 1382.95 1385.81 1391.35 1392.40 eigval : 1416.94 1420.17 1430.93 1433.13 1436.27 1440.07 eigval : 1453.88 1459.92 1462.17 1463.75 1464.78 1479.49 eigval : 1487.30 1495.58 1497.77 1520.85 1522.90 1525.79 eigval : 1539.20 1543.06 1549.25 1599.25 1599.93 1601.61 eigval : 1640.63 1646.80 1649.84 2730.25 2767.62 2795.19 eigval : 2797.00 2805.99 2838.03 2846.00 2852.54 2869.35 eigval : 2871.91 2876.92 2889.07 2896.89 2934.12 2952.18 eigval : 2954.50 2957.95 2962.31 2967.23 2992.88 3003.57 eigval : 3022.58 3039.92 3057.13 3059.54 3071.53 3076.70 eigval : 3077.64 3078.29 3079.48 3085.27 3086.36 3088.01 eigval : 3096.48 3097.60 3099.11 3103.70 3104.01 3105.60 reduced masses (amu) 1: 15.08 2: 13.77 3: 19.81 4: 15.42 5: 22.86 6: 25.62 7: 13.92 8: 12.05 9: 12.57 10: 13.39 11: 14.76 12: 12.52 13: 13.61 14: 15.70 15: 12.60 16: 14.32 17: 12.03 18: 11.32 19: 14.71 20: 10.55 21: 13.44 22: 12.22 23: 17.15 24: 18.02 25: 14.27 26: 14.94 27: 14.37 28: 22.22 29: 13.47 30: 11.86 31: 12.15 32: 12.15 33: 14.45 34: 10.67 35: 10.51 36: 13.11 37: 17.15 38: 12.18 39: 20.67 40: 12.40 41: 17.51 42: 14.08 43: 11.77 44: 15.43 45: 17.28 46: 12.23 47: 13.83 48: 16.97 49: 18.66 50: 18.48 51: 22.48 52: 12.29 53: 13.47 54: 10.12 55: 9.96 56: 10.91 57: 9.19 58: 12.18 59: 15.34 60: 11.85 61: 10.10 62: 10.05 63: 10.07 64: 10.04 65: 10.16 66: 12.21 67: 12.44 68: 13.79 69: 11.37 70: 12.29 71: 12.22 72: 11.81 73: 12.67 74: 13.80 75: 11.49 76: 11.35 77: 11.36 78: 9.98 79: 9.78 80: 11.20 81: 10.14 82: 10.01 83: 9.95 84: 10.74 85: 10.65 86: 10.69 87: 10.53 88: 10.49 89: 10.48 90: 7.48 91: 7.52 92: 8.20 93: 6.75 94: 7.06 95: 7.06 96: 8.92 97: 9.14 98: 7.88 99: 8.43 100: 9.20 101: 8.42 102: 8.57 103: 11.43 104: 11.26 105: 11.08 106: 5.71 107: 3.74 108: 3.87 109: 5.65 110: 3.74 111: 11.53 112: 11.09 113: 9.90 114: 5.22 115: 4.26 116: 4.99 117: 3.58 118: 3.28 119: 4.24 120: 4.08 121: 4.07 122: 8.28 123: 3.42 124: 3.50 125: 5.64 126: 3.46 127: 7.05 128: 7.51 129: 8.48 130: 8.53 131: 2.80 132: 9.05 133: 9.23 134: 9.30 135: 8.69 136: 9.06 137: 7.98 138: 8.13 139: 20.11 140: 13.05 141: 9.05 142: 7.29 143: 6.55 144: 7.41 145: 8.40 146: 9.74 147: 9.28 148: 8.38 149: 8.34 150: 8.52 151: 8.40 152: 5.18 153: 5.10 154: 5.08 155: 7.01 156: 6.61 157: 4.40 158: 6.01 159: 2.64 160: 2.96 161: 3.21 162: 6.23 163: 3.98 164: 7.99 165: 7.70 166: 6.58 167: 5.82 168: 5.45 169: 4.78 170: 4.65 171: 4.90 172: 5.04 173: 4.42 174: 4.35 175: 3.94 176: 5.74 177: 5.58 178: 5.05 179: 4.08 180: 4.41 181: 4.45 182: 8.08 183: 4.85 184: 8.20 185: 8.25 186: 6.22 187: 4.81 188: 4.09 189: 4.04 190: 8.03 191: 8.44 192: 10.16 193: 4.37 194: 10.09 195: 6.90 196: 6.99 197: 4.60 198: 6.52 199: 7.02 200: 9.10 201: 8.90 202: 10.61 203: 8.77 204: 9.07 205: 2.38 206: 2.36 207: 9.83 208: 9.95 209: 9.82 210: 2.13 211: 1.93 212: 11.03 213: 10.16 214: 2.93 215: 1.90 216: 11.18 217: 1.94 218: 1.85 219: 1.86 220: 11.43 221: 11.51 222: 11.69 223: 11.99 224: 11.90 225: 11.95 226: 11.45 227: 11.45 228: 11.46 229: 11.63 230: 11.64 231: 11.65 232: 1.82 233: 1.84 234: 1.79 235: 1.78 236: 1.55 237: 1.53 238: 1.72 239: 1.71 240: 1.74 241: 1.73 242: 1.73 243: 1.61 244: 1.64 245: 1.86 246: 1.71 247: 1.71 248: 1.71 249: 1.71 250: 1.72 251: 1.81 252: 1.80 253: 1.77 254: 1.77 255: 1.81 256: 1.82 257: 1.82 258: 1.80 259: 1.76 260: 1.77 261: 1.76 262: 1.82 263: 1.81 264: 1.82 265: 1.87 266: 1.86 267: 1.86 268: 1.87 269: 1.88 270: 1.88 IR intensities (km·mol⁻¹) 1: 0.60 2: 1.10 3: 0.03 4: 0.22 5: 2.98 6: 0.09 7: 0.28 8: 3.59 9: 1.18 10: 0.71 11: 0.86 12: 0.22 13: 0.69 14: 0.91 15: 0.96 16: 2.19 17: 3.75 18: 1.75 19: 0.05 20: 13.32 21: 0.67 22: 3.83 23: 2.85 24: 4.50 25: 8.19 26: 2.93 27: 1.78 28: 1.49 29: 0.17 30: 2.14 31: 1.57 32: 1.31 33: 13.56 34: 2.07 35: 7.41 36: 12.04 37: 4.22 38: 2.53 39: 4.98 40: 1.38 41: 6.98 42: 5.59 43: 4.59 44: 1.84 45: 1.47 46: 12.17 47: 36.04 48: 10.64 49: 14.93 50: 5.83 51: 13.97 52: 2.88 53: 10.17 54: 16.19 55: 17.10 56:152.57 57: 6.60 58: 1.61 59: 12.14 60: 67.54 61: 1.08 62: 6.47 63: 9.91 64: 14.85 65: 5.46 66: 30.46 67: 24.12 68: 26.68 69: 8.95 70: 6.10 71: 7.70 72: 28.87 73: 9.95 74: 20.40 75: 3.07 76: 12.79 77: 35.47 78: 3.30 79: 15.46 80: 6.13 81: 1.59 82: 23.10 83: 10.20 84: 29.94 85: 6.27 86: 1.36 87: 12.13 88: 18.01 89: 19.75 90: 0.35 91: 9.38 92: 21.34 93:121.09 94: 42.13 95: 17.18 96: 8.04 97: 5.97 98: 10.33 99: 40.52 100: 58.31 101: 20.21 102: 99.62 103: 2.60 104: 1.82 105: 2.02 106: 18.90 107: 11.96 108: 4.27 109: 12.28 110: 1.42 111: 49.00 112: 21.13 113: 62.70 114: 56.33 115: 11.15 116: 10.87 117: 22.41 118: 20.61 119: 0.28 120: 0.47 121: 13.26 122:215.52 123: 37.39 124: 4.63 125: 3.20 126: 1.09 127: 14.98 128: 33.22 129: 13.91 130: 6.22 131: 36.88 132: 1.03 133: 6.14 134: 6.73 135: 15.01 136: 13.73 137: 83.85 138: 10.16 139: 25.58 140:100.22 141: 15.58 142: 31.95 143: 2.45 144: 6.60 145: 18.84 146: 4.86 147: 14.50 148: 29.99 149: 12.91 150: 45.73 151: 43.15 152: 25.81 153: 16.43 154: 12.29 155: 6.34 156: 18.20 157: 27.53 158: 75.28 159: 2.46 160: 20.40 161: 19.08 162: 20.91 163: 18.74 164: 6.43 165: 2.63 166: 7.90 167: 26.39 168: 16.94 169: 9.33 170: 6.84 171: 2.48 172: 13.20 173: 43.57 174: 10.05 175:103.70 176: 11.00 177: 71.95 178: 26.95 179: 20.64 180: 3.82 181: 2.11 182: 45.52 183: 5.60 184: 48.39 185: 41.02 186: 15.68 187: 55.24 188: 21.59 189: 34.93 190: 15.50 191: 97.42 192:660.14 193: 18.27 194:604.58 195:140.03 196: 79.14 197: 14.38 198: 13.52 199: 48.80 200: 92.67 201: 24.44 202: 43.08 203: 20.24 204: 38.86 205: 83.26 206: 55.35 207:234.96 208:198.67 209: 67.73 210: 13.61 211: 1.93 212:601.42 213:539.45 214: 55.69 215: 0.96 216:739.84 217: 5.70 218: 4.28 219: 18.07 220:135.99 221: 60.06 222:133.72 223:218.32 224:514.32 225:633.39 226: 9.20 227: 3.10 228: 7.14 229: 78.65 230:157.63 231:160.35 232:153.03 233: 72.79 234:119.34 235: 96.13 236:157.53 237:218.54 238: 97.61 239:131.90 240: 45.55 241: 38.42 242:276.49 243:213.44 244:143.29 245: 18.02 246: 34.68 247: 33.40 248: 11.81 249: 19.56 250: 29.45 251:103.37 252:133.11 253: 76.25 254: 76.00 255:124.26 256: 52.05 257: 39.21 258: 8.79 259: 16.58 260: 11.99 261: 2.05 262:109.67 263: 17.19 264: 61.85 265: 59.99 266:186.63 267: 65.86 268: 11.06 269: 37.12 270: 46.12 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 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 9.5194205081528729 ................................................... : SETUP : :.................................................: : # frequencies 264 : : # 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 9.52 -2.41767 ( 0.13%) -1.54787 ( 99.87%) -1.54901 2 10.46 -2.36192 ( 0.19%) -1.51999 ( 99.81%) -1.52160 3 18.54 -2.02274 ( 1.86%) -1.35036 ( 98.14%) -1.36285 4 19.82 -1.98319 ( 2.41%) -1.33057 ( 97.59%) -1.34631 5 23.44 -1.88408 ( 4.61%) -1.28098 ( 95.39%) -1.30876 6 33.80 -1.66752 ( 17.27%) -1.17253 ( 82.73%) -1.25804 7 36.87 -1.61609 ( 22.83%) -1.14676 ( 77.17%) -1.25388 8 40.06 -1.56708 ( 29.19%) -1.12218 ( 70.81%) -1.25203 9 42.88 -1.52690 ( 35.11%) -1.10203 ( 64.89%) -1.25120 10 46.23 -1.48250 ( 42.23%) -1.07974 ( 57.77%) -1.24983 11 54.13 -1.38947 ( 57.88%) -1.03300 ( 42.12%) -1.23932 12 59.89 -1.33001 ( 67.30%) -1.00308 ( 32.70%) -1.22311 13 68.05 -1.25494 ( 77.43%) -0.96525 ( 22.57%) -1.18955 14 71.61 -1.22501 ( 80.79%) -0.95014 ( 19.21%) -1.17222 15 77.47 -1.17887 ( 85.21%) -0.92683 ( 14.79%) -1.14161 16 88.12 -1.10359 ( 90.61%) -0.88868 ( 9.39%) -1.08340 17 106.26 -0.99464 ( 95.33%) -0.83321 ( 4.67%) -0.98710 18 107.64 -0.98718 ( 95.55%) -0.82940 ( 4.45%) -0.98017 19 111.93 -0.96458 ( 96.17%) -0.81783 ( 3.83%) -0.95896 20 115.45 -0.94665 ( 96.60%) -0.80864 ( 3.40%) -0.94196 21 133.27 -0.86414 ( 98.06%) -0.76613 ( 1.94%) -0.86224 22 150.39 -0.79526 ( 98.79%) -0.73033 ( 1.21%) -0.79448 23 156.32 -0.77337 ( 98.96%) -0.71887 ( 1.04%) -0.77280 24 164.92 -0.74316 ( 99.16%) -0.70300 ( 0.84%) -0.74282 25 166.66 -0.73728 ( 99.20%) -0.69990 ( 0.80%) -0.73698 26 170.81 -0.72349 ( 99.27%) -0.69261 ( 0.73%) -0.72326 27 171.44 -0.72143 ( 99.28%) -0.69152 ( 0.72%) -0.72121 28 180.28 -0.69335 ( 99.41%) -0.67662 ( 0.59%) -0.69325 29 184.39 -0.68082 ( 99.46%) -0.66994 ( 0.54%) -0.68076 30 188.29 -0.66923 ( 99.51%) -0.66374 ( 0.49%) -0.66920 31 194.28 -0.65194 ( 99.56%) -0.65447 ( 0.44%) -0.65195 32 208.64 -0.61287 ( 99.67%) -0.63334 ( 0.33%) -0.61293 33 214.28 -0.59835 ( 99.70%) -0.62543 ( 0.30%) -0.59843 34 225.46 -0.57090 ( 99.76%) -0.61037 ( 0.24%) -0.57099 35 235.89 -0.54670 ( 99.80%) -0.59697 ( 0.20%) -0.54681 36 244.47 -0.52775 ( 99.83%) -0.58639 ( 0.17%) -0.52785 37 251.53 -0.51277 ( 99.84%) -0.57796 ( 0.16%) -0.51287 38 258.92 -0.49762 ( 99.86%) -0.56938 ( 0.14%) -0.49772 39 260.62 -0.49422 ( 99.86%) -0.56744 ( 0.14%) -0.49432 40 277.79 -0.46131 ( 99.90%) -0.54854 ( 0.10%) -0.46140 41 289.58 -0.44019 ( 99.91%) -0.53623 ( 0.09%) -0.44028 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.225E+22 26828.786 163.101 168.788 ROT 0.668E+08 888.752 2.981 38.785 INT 0.151E+30 27717.538 166.082 207.574 TR 0.202E+29 1481.254 4.968 45.734 TOT 29198.7921 171.0497 253.3078 1059.8400 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.465312E-01 0.745622E+00 0.120355E+00 0.625267E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -137.064696710483 Eh :: ::.................................................:: :: total energy -137.689963760914 Eh :: :: zero point energy 0.699090540102 Eh :: :: G(RRHO) w/o ZPVE -0.073823489671 Eh :: :: G(RRHO) contrib. 0.625267050431 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 -137.689963760914 Eh | | TOTAL ENTHALPY -136.944341983764 Eh | | TOTAL FREE ENERGY -137.064696710483 Eh | | GRADIENT NORM 0.000554893775 Eh/α | | HOMO-LUMO GAP 0.168443110751 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:34:25.763 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 26.366 sec * cpu-time: 0 d, 0 h, 5 min, 9.594 sec * ratio c/w: 11.742 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.308 sec * cpu-time: 0 d, 0 h, 0 min, 3.646 sec * ratio c/w: 11.852 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 5.353 sec * cpu-time: 0 d, 0 h, 1 min, 4.192 sec * ratio c/w: 11.992 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 20.378 sec * cpu-time: 0 d, 0 h, 3 min, 59.146 sec * ratio c/w: 11.735 speedup