----------------------------------------------------------- | ===================== | | 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 12:36:04.898 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node320 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 232 : : # atomic orbitals 228 : : # shells 122 : : # electrons 233 : : 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 -130.3800968 -0.130380E+03 0.605E+00 0.49 0.0 T 2 -130.0432710 0.336826E+00 0.701E+00 0.69 1.0 T 3 -131.4543793 -0.141111E+01 0.291E+00 0.47 1.0 T 4 -131.4564101 -0.203077E-02 0.255E+00 0.42 1.0 T 5 -131.4854359 -0.290258E-01 0.165E+00 0.38 1.0 T 6 -131.5125521 -0.271162E-01 0.121E+00 0.31 1.0 T 7 -131.5478895 -0.353374E-01 0.414E-01 0.32 1.0 T 8 -131.5570660 -0.917653E-02 0.253E-01 0.25 1.0 T 9 -131.5578538 -0.787790E-03 0.148E-01 0.25 1.0 T 10 -131.5593203 -0.146653E-02 0.804E-02 0.24 1.0 T 11 -131.5594656 -0.145296E-03 0.546E-02 0.25 1.0 T 12 -131.5595204 -0.548177E-04 0.445E-02 0.24 1.0 T 13 -131.5595511 -0.306580E-04 0.306E-02 0.24 1.0 T 14 -131.5595653 -0.141999E-04 0.235E-02 0.24 1.0 T 15 -131.5595679 -0.264438E-05 0.213E-02 0.24 1.0 T 16 -131.5595804 -0.124584E-04 0.105E-02 0.24 1.1 T 17 -131.5595853 -0.491156E-05 0.614E-03 0.24 1.9 T 18 -131.5595853 -0.666347E-08 0.551E-03 0.24 2.1 T 19 -131.5595867 -0.136947E-05 0.284E-03 0.24 4.1 T 20 -131.5595870 -0.299725E-06 0.197E-03 0.24 5.9 T 21 -131.5595871 -0.129925E-06 0.128E-03 0.24 9.1 T 22 -131.5595872 -0.558544E-07 0.744E-04 0.24 15.7 T 23 -131.5595872 -0.848831E-08 0.539E-04 0.24 21.7 T *** convergence criteria satisfied after 23 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0847640 -29.5179 ... ... ... ... 111 2.0000 -0.4223553 -11.4929 112 2.0000 -0.4153499 -11.3022 113 2.0000 -0.4065281 -11.0622 114 2.0000 -0.3982452 -10.8368 115 2.0000 -0.3903769 -10.6227 116 1.9692 -0.3706860 -10.0869 117 1.0219 -0.3641309 -9.9085 (HOMO) 118 0.0089 -0.3551730 -9.6647 (LUMO) 119 -0.3246648 -8.8346 120 -0.2849515 -7.7539 121 -0.2735759 -7.4444 122 -0.2624297 -7.1411 ... ... ... 228 1.7405644 47.3632 ------------------------------------------------------------- HL-Gap 0.0089579 Eh 0.2438 eV Fermi-level -0.3635300 Eh -9.8922 eV SCC (total) 0 d, 0 h, 0 min, 0.430 sec SCC setup ... 0 min, 0.003 sec ( 0.682%) Dispersion ... 0 min, 0.002 sec ( 0.470%) classical contributions ... 0 min, 0.000 sec ( 0.064%) integral evaluation ... 0 min, 0.012 sec ( 2.761%) iterations ... 0 min, 0.382 sec ( 88.849%) molecular gradient ... 0 min, 0.029 sec ( 6.798%) printout ... 0 min, 0.002 sec ( 0.362%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -130.049405056293 Eh :: :: total w/o Gsasa/hb -130.014947709366 Eh :: :: gradient norm 0.090008427245 Eh/a0 :: :: HOMO-LUMO gap 0.243758117377 eV :: ::.................................................:: :: SCC energy -131.559587172575 Eh :: :: -> isotropic ES 0.217309508815 Eh :: :: -> anisotropic ES -0.018428350810 Eh :: :: -> anisotropic XC 0.058228135999 Eh :: :: -> dispersion -0.138417801551 Eh :: :: -> Gsolv -0.083262211806 Eh :: :: -> Gelec -0.048804864879 Eh :: :: -> Gsasa -0.038981226798 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.502294294816 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000001 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 219 : : ANC micro-cycles 20 : : degrees of freedom 213 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0098337253752443E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010263 0.010310 0.010510 0.010700 0.010912 0.011720 0.012039 0.012307 0.012359 0.012424 0.012723 Highest eigenvalues 2.045796 2.069633 2.076690 2.174065 2.210849 2.215252 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -131.5595872 -0.131560E+03 0.318E-04 0.24 0.0 T 2 -131.5595871 0.526296E-07 0.851E-04 0.24 13.7 T 3 -131.5595872 -0.564901E-07 0.190E-04 0.24 61.6 T SCC iter. ... 0 min, 0.038 sec gradient ... 0 min, 0.029 sec * total energy : -130.0494051 Eh change -0.1049057E-07 Eh gradient norm : 0.0900056 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3978264 α lambda -0.2048191E-01 maximum displ.: 0.1068642 α in ANC's #48, #27, #100, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -131.6420566 -0.131642E+03 0.228E-01 0.24 0.0 T 2 -131.6392364 0.282022E-02 0.385E-01 0.27 1.0 T 3 -131.6433355 -0.409909E-02 0.132E-01 0.25 1.0 T 4 -131.6428899 0.445601E-03 0.109E-01 0.24 1.0 T 5 -131.6421207 0.769194E-03 0.126E-01 0.24 1.0 T 6 -131.6433238 -0.120311E-02 0.398E-02 0.25 1.0 T 7 -131.6434153 -0.915217E-04 0.271E-02 0.24 1.0 T 8 -131.6434738 -0.584372E-04 0.147E-02 0.25 1.0 T 9 -131.6434780 -0.419264E-05 0.111E-02 0.24 1.1 T 10 -131.6434816 -0.359683E-05 0.807E-03 0.24 1.5 T 11 -131.6434832 -0.163564E-05 0.724E-03 0.24 1.6 T 12 -131.6434838 -0.568407E-06 0.384E-03 0.24 3.0 T 13 -131.6434840 -0.271615E-06 0.225E-03 0.24 5.2 T 14 -131.6434843 -0.276870E-06 0.115E-03 0.24 10.2 T 15 -131.6434844 -0.429120E-07 0.589E-04 0.24 19.9 T 16 -131.6434844 -0.712018E-08 0.408E-04 0.24 28.7 T SCC iter. ... 0 min, 0.188 sec gradient ... 0 min, 0.029 sec * total energy : -130.0640323 Eh change -0.1462723E-01 Eh gradient norm : 0.0455348 Eh/α predicted -0.1186294E-01 ( -18.90%) displ. norm : 0.4434992 α lambda -0.9258271E-02 maximum displ.: 0.1242771 α in ANC's #25, #27, #48, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -131.6926232 -0.131693E+03 0.255E-01 0.23 0.0 T 2 -131.6853865 0.723673E-02 0.464E-01 0.28 1.0 T 3 -131.6940250 -0.863854E-02 0.162E-01 0.24 1.0 T 4 -131.6942245 -0.199425E-03 0.967E-02 0.24 1.0 T 5 -131.6934455 0.778966E-03 0.126E-01 0.24 1.0 T 6 -131.6947905 -0.134504E-02 0.276E-02 0.24 1.0 T 7 -131.6948170 -0.264232E-04 0.166E-02 0.24 1.0 T 8 -131.6948233 -0.635676E-05 0.140E-02 0.24 1.0 T 9 -131.6948297 -0.639293E-05 0.122E-02 0.24 1.0 T 10 -131.6948332 -0.347585E-05 0.735E-03 0.24 1.6 T 11 -131.6948344 -0.120695E-05 0.589E-03 0.24 2.0 T 12 -131.6948353 -0.937005E-06 0.377E-03 0.24 3.1 T 13 -131.6948354 -0.450648E-07 0.212E-03 0.24 5.5 T 14 -131.6948357 -0.332008E-06 0.101E-03 0.24 11.6 T 15 -131.6948357 -0.202377E-07 0.601E-04 0.24 19.5 T 16 -131.6948357 -0.900090E-08 0.368E-04 0.24 31.8 T SCC iter. ... 0 min, 0.177 sec gradient ... 0 min, 0.029 sec * total energy : -130.0695871 Eh change -0.5554758E-02 Eh gradient norm : 0.0165932 Eh/α predicted -0.5539648E-02 ( -0.27%) displ. norm : 0.3515118 α lambda -0.2342985E-02 maximum displ.: 0.1243966 α in ANC's #7, #25, #2, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -131.6986309 -0.131699E+03 0.190E-01 0.22 0.0 T 2 -131.6958878 0.274312E-02 0.325E-01 0.24 1.0 T 3 -131.6993543 -0.346653E-02 0.112E-01 0.23 1.0 T 4 -131.6994613 -0.107016E-03 0.465E-02 0.23 1.0 T 5 -131.6989360 0.525337E-03 0.745E-02 0.23 1.0 T 6 -131.6995205 -0.584492E-03 0.175E-02 0.23 1.0 T 7 -131.6995407 -0.202254E-04 0.917E-03 0.23 1.3 T 8 -131.6995443 -0.361607E-05 0.484E-03 0.23 2.4 T 9 -131.6995445 -0.226460E-06 0.385E-03 0.23 3.0 T 10 -131.6995447 -0.207692E-06 0.297E-03 0.23 3.9 T 11 -131.6995450 -0.232983E-06 0.197E-03 0.23 5.9 T 12 -131.6995450 -0.504529E-07 0.181E-03 0.23 6.5 T 13 -131.6995451 -0.795315E-07 0.899E-04 0.23 13.0 T 14 -131.6995451 -0.345226E-07 0.503E-04 0.23 23.3 T SCC iter. ... 0 min, 0.166 sec gradient ... 0 min, 0.030 sec * total energy : -130.0711494 Eh change -0.1562398E-02 Eh gradient norm : 0.0140206 Eh/α predicted -0.1316582E-02 ( -15.73%) displ. norm : 0.3881294 α lambda -0.1512749E-02 maximum displ.: 0.1862214 α in ANC's #7, #2, #25, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -131.6976031 -0.131698E+03 0.169E-01 0.22 0.0 T 2 -131.6961052 0.149791E-02 0.285E-01 0.23 1.0 T 3 -131.6976987 -0.159354E-02 0.795E-02 0.22 1.0 T 4 -131.6976706 0.281421E-04 0.665E-02 0.22 1.0 T 5 -131.6977093 -0.387301E-04 0.666E-02 0.22 1.0 T 6 -131.6980264 -0.317029E-03 0.131E-02 0.22 1.0 T 7 -131.6980376 -0.112898E-04 0.560E-03 0.22 2.1 T 8 -131.6980384 -0.755061E-06 0.247E-03 0.22 4.7 T 9 -131.6980384 -0.207223E-07 0.217E-03 0.22 5.4 T 10 -131.6980385 -0.947805E-07 0.152E-03 0.22 7.7 T 11 -131.6980386 -0.658626E-07 0.974E-04 0.22 12.0 T 12 -131.6980386 -0.111767E-07 0.776E-04 0.22 15.1 T SCC iter. ... 0 min, 0.138 sec gradient ... 0 min, 0.029 sec * total energy : -130.0721852 Eh change -0.1035746E-02 Eh gradient norm : 0.0087352 Eh/α predicted -0.8703165E-03 ( -15.97%) displ. norm : 0.3822090 α lambda -0.8613946E-03 maximum displ.: 0.2220554 α in ANC's #7, #2, #8, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -131.6952256 -0.131695E+03 0.967E-02 0.21 0.0 T 2 -131.6946414 0.584165E-03 0.136E-01 0.22 1.0 T 3 -131.6953759 -0.734483E-03 0.588E-02 0.21 1.0 T 4 -131.6953965 -0.206250E-04 0.501E-02 0.21 1.0 T 5 -131.6952520 0.144543E-03 0.408E-02 0.21 1.0 T 6 -131.6954054 -0.153429E-03 0.179E-02 0.21 1.0 T 7 -131.6954418 -0.363745E-04 0.454E-03 0.21 2.6 T 8 -131.6954429 -0.112844E-05 0.257E-03 0.21 4.5 T 9 -131.6954430 -0.659708E-07 0.181E-03 0.21 6.5 T 10 -131.6954430 -0.672821E-07 0.140E-03 0.21 8.3 T 11 -131.6954431 -0.316646E-07 0.910E-04 0.21 12.9 T 12 -131.6954431 -0.206920E-07 0.503E-04 0.21 23.3 T SCC iter. ... 0 min, 0.138 sec gradient ... 0 min, 0.030 sec * total energy : -130.0728255 Eh change -0.6402652E-03 Eh gradient norm : 0.0072742 Eh/α predicted -0.4936254E-03 ( -22.90%) displ. norm : 0.3965881 α lambda -0.6792258E-03 maximum displ.: 0.2275723 α in ANC's #7, #2, #8, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -131.6949902 -0.131695E+03 0.788E-02 0.21 0.0 T 2 -131.6942479 0.742223E-03 0.100E-01 0.21 1.0 T 3 -131.6946815 -0.433554E-03 0.786E-02 0.21 1.0 T 4 -131.6947841 -0.102649E-03 0.573E-02 0.21 1.0 T 5 -131.6949185 -0.134374E-03 0.547E-02 0.21 1.0 T 6 -131.6951356 -0.217062E-03 0.848E-03 0.21 1.4 T 7 -131.6951381 -0.250238E-05 0.341E-03 0.21 3.4 T 8 -131.6951383 -0.237879E-06 0.257E-03 0.21 4.6 T 9 -131.6951384 -0.116342E-06 0.167E-03 0.21 7.0 T 10 -131.6951385 -0.311141E-07 0.144E-03 0.21 8.1 T 11 -131.6951385 -0.362661E-07 0.104E-03 0.21 11.2 T 12 -131.6951385 -0.346698E-07 0.565E-04 0.21 20.7 T 13 -131.6951385 -0.854567E-08 0.380E-04 0.21 30.8 T SCC iter. ... 0 min, 0.153 sec gradient ... 0 min, 0.030 sec * total energy : -130.0733585 Eh change -0.5330775E-03 Eh gradient norm : 0.0077257 Eh/α predicted -0.3930275E-03 ( -26.27%) displ. norm : 0.4490166 α lambda -0.6656578E-03 maximum displ.: 0.2550672 α in ANC's #7, #2, #8, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -131.6962588 -0.131696E+03 0.102E-01 0.20 0.0 T 2 -131.6950304 0.122839E-02 0.155E-01 0.20 1.0 T 3 -131.6958701 -0.839718E-03 0.842E-02 0.20 1.0 T 4 -131.6957469 0.123184E-03 0.873E-02 0.21 1.0 T 5 -131.6963525 -0.605588E-03 0.479E-02 0.20 1.0 T 6 -131.6964480 -0.954884E-04 0.116E-02 0.20 1.0 T 7 -131.6964506 -0.262994E-05 0.477E-03 0.20 2.5 T 8 -131.6964510 -0.370313E-06 0.319E-03 0.20 3.7 T 9 -131.6964511 -0.125911E-06 0.239E-03 0.20 4.9 T 10 -131.6964512 -0.688522E-07 0.190E-03 0.20 6.2 T 11 -131.6964513 -0.905963E-07 0.137E-03 0.20 8.5 T 12 -131.6964513 -0.616969E-07 0.744E-04 0.20 15.7 T 13 -131.6964514 -0.190468E-07 0.466E-04 0.20 25.1 T SCC iter. ... 0 min, 0.145 sec gradient ... 0 min, 0.029 sec * total energy : -130.0738690 Eh change -0.5105031E-03 Eh gradient norm : 0.0075390 Eh/α predicted -0.3999323E-03 ( -21.66%) displ. norm : 0.4737281 α lambda -0.5856623E-03 maximum displ.: 0.2584606 α in ANC's #7, #2, #1, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -131.6985166 -0.131699E+03 0.115E-01 0.20 0.0 T 2 -131.6943541 0.416255E-02 0.220E-01 0.21 1.0 T 3 -131.6980156 -0.366157E-02 0.980E-02 0.21 1.0 T 4 -131.6984942 -0.478554E-03 0.915E-02 0.20 1.0 T 5 -131.6988223 -0.328063E-03 0.459E-02 0.20 1.0 T 6 -131.6989039 -0.816392E-04 0.109E-02 0.20 1.1 T 7 -131.6989051 -0.119167E-05 0.555E-03 0.20 2.1 T 8 -131.6989060 -0.953766E-06 0.386E-03 0.20 3.0 T 9 -131.6989061 -0.564466E-07 0.316E-03 0.20 3.7 T 10 -131.6989063 -0.223976E-06 0.237E-03 0.20 4.9 T 11 -131.6989065 -0.130062E-06 0.193E-03 0.20 6.1 T 12 -131.6989066 -0.176087E-06 0.965E-04 0.20 12.1 T 13 -131.6989067 -0.254683E-07 0.556E-04 0.20 21.1 T SCC iter. ... 0 min, 0.153 sec gradient ... 0 min, 0.029 sec * total energy : -130.0742714 Eh change -0.4023160E-03 Eh gradient norm : 0.0060746 Eh/α predicted -0.3585512E-03 ( -10.88%) displ. norm : 0.3537753 α lambda -0.3379248E-03 maximum displ.: 0.1954508 α in ANC's #2, #7, #1, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -131.7005947 -0.131701E+03 0.886E-02 0.20 0.0 T 2 -131.6994794 0.111533E-02 0.150E-01 0.20 1.0 T 3 -131.7004104 -0.930991E-03 0.671E-02 0.20 1.0 T 4 -131.7001271 0.283217E-03 0.805E-02 0.20 1.0 T 5 -131.7006855 -0.558403E-03 0.402E-02 0.20 1.0 T 6 -131.7007464 -0.608247E-04 0.755E-03 0.20 1.6 T 7 -131.7007484 -0.204418E-05 0.502E-03 0.20 2.3 T 8 -131.7007496 -0.115599E-05 0.288E-03 0.20 4.1 T 9 -131.7007496 -0.563421E-07 0.247E-03 0.20 4.7 T 10 -131.7007497 -0.109145E-06 0.182E-03 0.20 6.4 T 11 -131.7007498 -0.750108E-07 0.139E-03 0.20 8.4 T 12 -131.7007499 -0.655943E-07 0.691E-04 0.20 16.9 T 13 -131.7007499 -0.139534E-07 0.394E-04 0.20 29.7 T SCC iter. ... 0 min, 0.154 sec gradient ... 0 min, 0.030 sec * total energy : -130.0744899 Eh change -0.2185784E-03 Eh gradient norm : 0.0053938 Eh/α predicted -0.1901095E-03 ( -13.02%) displ. norm : 0.1914626 α lambda -0.1622321E-03 maximum displ.: 0.1286289 α in ANC's #2, #7, #1, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -131.7022842 -0.131702E+03 0.469E-02 0.20 0.0 T 2 -131.7018139 0.470294E-03 0.827E-02 0.20 1.0 T 3 -131.7021888 -0.374901E-03 0.384E-02 0.20 1.0 T 4 -131.7021656 0.231820E-04 0.467E-02 0.20 1.0 T 5 -131.7023234 -0.157768E-03 0.138E-02 0.20 1.0 T 6 -131.7023263 -0.290562E-05 0.392E-03 0.20 3.0 T 7 -131.7023265 -0.190164E-06 0.211E-03 0.20 5.5 T 8 -131.7023266 -0.821910E-07 0.167E-03 0.20 7.0 T 9 -131.7023266 -0.469135E-07 0.112E-03 0.20 10.4 T 10 -131.7023267 -0.281091E-07 0.791E-04 0.20 14.8 T 11 -131.7023266 0.204000E-07 0.779E-04 0.20 15.0 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.029 sec * total energy : -130.0746075 Eh change -0.1175873E-03 Eh gradient norm : 0.0044577 Eh/α predicted -0.8409082E-04 ( -28.49%) displ. norm : 0.1585366 α lambda -0.1343167E-03 maximum displ.: 0.1163680 α in ANC's #2, #1, #15, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -131.7023385 -0.131702E+03 0.414E-02 0.20 0.0 T 2 -131.7022692 0.692925E-04 0.673E-02 0.20 1.0 T 3 -131.7023341 -0.648845E-04 0.233E-02 0.20 1.0 T 4 -131.7021951 0.139004E-03 0.364E-02 0.20 1.0 T 5 -131.7023300 -0.134933E-03 0.188E-02 0.20 1.0 T 6 -131.7023541 -0.241495E-04 0.405E-03 0.20 2.9 T 7 -131.7023541 0.107219E-07 0.260E-03 0.20 4.5 T 8 -131.7023542 -0.112764E-06 0.188E-03 0.20 6.2 T 9 -131.7023544 -0.106676E-06 0.144E-03 0.20 8.1 T 10 -131.7023544 -0.768333E-07 0.933E-04 0.20 12.5 T 11 -131.7023544 -0.169105E-07 0.647E-04 0.20 18.1 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.029 sec * total energy : -130.0747066 Eh change -0.9909828E-04 Eh gradient norm : 0.0035206 Eh/α predicted -0.6884899E-04 ( -30.52%) displ. norm : 0.1540304 α lambda -0.1070617E-03 maximum displ.: 0.1174871 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -131.7013334 -0.131701E+03 0.369E-02 0.20 0.0 T 2 -131.7011735 0.159929E-03 0.589E-02 0.20 1.0 T 3 -131.7012603 -0.868599E-04 0.294E-02 0.20 1.0 T 4 -131.7012741 -0.137727E-04 0.312E-02 0.20 1.0 T 5 -131.7013502 -0.761085E-04 0.558E-03 0.20 2.1 T 6 -131.7013511 -0.917992E-06 0.323E-03 0.20 3.6 T 7 -131.7013514 -0.249151E-06 0.240E-03 0.20 4.9 T 8 -131.7013514 0.394272E-07 0.177E-03 0.20 6.6 T 9 -131.7013515 -0.133719E-06 0.119E-03 0.20 9.8 T 10 -131.7013515 -0.188601E-08 0.103E-03 0.20 11.4 T 11 -131.7013515 0.212526E-08 0.102E-03 0.20 11.5 T 12 -131.7013515 -0.571104E-07 0.438E-04 0.20 26.8 T 13 -131.7013515 -0.758266E-08 0.232E-04 0.20 50.4 T SCC iter. ... 0 min, 0.154 sec gradient ... 0 min, 0.030 sec * total energy : -130.0747862 Eh change -0.7954408E-04 Eh gradient norm : 0.0030776 Eh/α predicted -0.5480389E-04 ( -31.10%) displ. norm : 0.1456184 α lambda -0.8306844E-04 maximum displ.: 0.1108444 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -131.7002407 -0.131700E+03 0.334E-02 0.20 0.0 T 2 -131.7000599 0.180717E-03 0.573E-02 0.21 1.0 T 3 -131.7001753 -0.115369E-03 0.274E-02 0.20 1.0 T 4 -131.7002200 -0.446905E-04 0.232E-02 0.20 1.0 T 5 -131.7002574 -0.373562E-04 0.620E-03 0.20 1.9 T 6 -131.7002586 -0.123971E-05 0.364E-03 0.20 3.2 T 7 -131.7002587 -0.132175E-06 0.257E-03 0.20 4.6 T 8 -131.7002588 -0.832299E-07 0.154E-03 0.20 7.6 T 9 -131.7002588 -0.237921E-07 0.128E-03 0.20 9.1 T 10 -131.7002589 -0.318736E-07 0.101E-03 0.20 11.6 T 11 -131.7002589 -0.276613E-07 0.650E-04 0.20 18.0 T 12 -131.7002589 -0.153159E-07 0.380E-04 0.20 30.8 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.029 sec * total energy : -130.0748510 Eh change -0.6478793E-04 Eh gradient norm : 0.0028352 Eh/α predicted -0.4241713E-04 ( -34.53%) displ. norm : 0.1597988 α lambda -0.8207370E-04 maximum displ.: 0.1168187 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -131.6997400 -0.131700E+03 0.378E-02 0.20 0.0 T 2 -131.6987237 0.101629E-02 0.931E-02 0.21 1.0 T 3 -131.6997505 -0.102677E-02 0.274E-02 0.21 1.0 T 4 -131.6998051 -0.546027E-04 0.187E-02 0.20 1.0 T 5 -131.6998060 -0.840296E-06 0.128E-02 0.20 1.0 T 6 -131.6998122 -0.628917E-05 0.456E-03 0.20 2.6 T 7 -131.6998125 -0.229045E-06 0.161E-03 0.20 7.3 T 8 -131.6998125 -0.290314E-07 0.132E-03 0.20 8.9 T 9 -131.6998125 -0.279542E-07 0.110E-03 0.20 10.6 T 10 -131.6998126 -0.311266E-07 0.723E-04 0.20 16.2 T 11 -131.6998126 -0.160142E-07 0.465E-04 0.20 25.2 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.029 sec * total energy : -130.0749161 Eh change -0.6515887E-04 Eh gradient norm : 0.0034046 Eh/α predicted -0.4208682E-04 ( -35.41%) displ. norm : 0.1915120 α lambda -0.8858797E-04 maximum displ.: 0.1374433 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -131.6995626 -0.131700E+03 0.401E-02 0.21 0.0 T 2 -131.6985343 0.102826E-02 0.931E-02 0.21 1.0 T 3 -131.6995707 -0.103634E-02 0.287E-02 0.21 1.0 T 4 -131.6996100 -0.393587E-04 0.236E-02 0.21 1.0 T 5 -131.6996318 -0.217084E-04 0.216E-02 0.21 1.0 T 6 -131.6996393 -0.757240E-05 0.309E-03 0.21 3.8 T 7 -131.6996397 -0.396059E-06 0.137E-03 0.21 8.5 T 8 -131.6996398 -0.484951E-07 0.939E-04 0.21 12.5 T 9 -131.6996398 -0.744018E-08 0.746E-04 0.21 15.7 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.030 sec * total energy : -130.0749887 Eh change -0.7255219E-04 Eh gradient norm : 0.0035619 Eh/α predicted -0.4592339E-04 ( -36.70%) displ. norm : 0.2224494 α lambda -0.9144435E-04 maximum displ.: 0.1584626 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -131.6997577 -0.131700E+03 0.457E-02 0.21 0.0 T 2 -131.6980538 0.170392E-02 0.118E-01 0.21 1.0 T 3 -131.6998273 -0.177350E-02 0.272E-02 0.21 1.0 T 4 -131.6998290 -0.170212E-05 0.282E-02 0.21 1.0 T 5 -131.6998742 -0.452328E-04 0.223E-02 0.21 1.0 T 6 -131.6998795 -0.528539E-05 0.290E-03 0.21 4.0 T 7 -131.6998801 -0.587403E-06 0.128E-03 0.21 9.1 T 8 -131.6998801 -0.538549E-07 0.894E-04 0.21 13.1 T 9 -131.6998801 -0.302776E-09 0.603E-04 0.21 19.4 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.030 sec * total energy : -130.0750668 Eh change -0.7809789E-04 Eh gradient norm : 0.0035217 Eh/α predicted -0.4798850E-04 ( -38.55%) displ. norm : 0.2639054 α lambda -0.9983043E-04 maximum displ.: 0.1883856 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -131.7002092 -0.131700E+03 0.527E-02 0.21 0.0 T 2 -131.6978539 0.235529E-02 0.138E-01 0.21 1.0 T 3 -131.7003236 -0.246971E-02 0.292E-02 0.21 1.0 T 4 -131.7002897 0.338413E-04 0.385E-02 0.21 1.0 T 5 -131.7003742 -0.844776E-04 0.205E-02 0.21 1.0 T 6 -131.7003768 -0.262402E-05 0.356E-03 0.21 3.3 T 7 -131.7003777 -0.839380E-06 0.151E-03 0.21 7.7 T 8 -131.7003777 -0.676164E-07 0.110E-03 0.21 10.6 T 9 -131.7003777 -0.225731E-08 0.633E-04 0.21 18.5 T 10 -131.7003778 -0.420584E-08 0.456E-04 0.21 25.7 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.029 sec * total energy : -130.0751508 Eh change -0.8405556E-04 Eh gradient norm : 0.0032702 Eh/α predicted -0.5339417E-04 ( -36.48%) displ. norm : 0.2807691 α lambda -0.9315938E-04 maximum displ.: 0.2032410 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -131.7007237 -0.131701E+03 0.556E-02 0.21 0.0 T 2 -131.6979355 0.278823E-02 0.149E-01 0.21 1.0 T 3 -131.7008669 -0.293143E-02 0.308E-02 0.21 1.0 T 4 -131.7008524 0.145170E-04 0.376E-02 0.21 1.0 T 5 -131.7009138 -0.614503E-04 0.226E-02 0.21 1.0 T 6 -131.7009175 -0.371355E-05 0.316E-03 0.21 3.7 T 7 -131.7009182 -0.646210E-06 0.184E-03 0.21 6.3 T 8 -131.7009183 -0.740344E-07 0.118E-03 0.21 9.9 T 9 -131.7009183 -0.294705E-09 0.718E-04 0.21 16.3 T 10 -131.7009183 -0.613016E-08 0.568E-04 0.21 20.6 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.030 sec * total energy : -130.0752275 Eh change -0.7672416E-04 Eh gradient norm : 0.0028032 Eh/α predicted -0.5025514E-04 ( -34.50%) displ. norm : 0.2489893 α lambda -0.6983497E-04 maximum displ.: 0.1837916 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -131.7011882 -0.131701E+03 0.481E-02 0.21 0.0 T 2 -131.6990955 0.209263E-02 0.128E-01 0.21 1.0 T 3 -131.7012958 -0.220029E-02 0.271E-02 0.21 1.0 T 4 -131.7013030 -0.713814E-05 0.327E-02 0.21 1.0 T 5 -131.7013253 -0.223756E-04 0.140E-02 0.21 1.0 T 6 -131.7013286 -0.321475E-05 0.346E-03 0.21 3.4 T 7 -131.7013290 -0.406971E-06 0.137E-03 0.21 8.6 T 8 -131.7013290 -0.309025E-07 0.113E-03 0.21 10.3 T 9 -131.7013290 -0.221372E-07 0.712E-04 0.21 16.4 T 10 -131.7013290 -0.725481E-08 0.540E-04 0.21 21.7 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.030 sec * total energy : -130.0752843 Eh change -0.5672733E-04 Eh gradient norm : 0.0020536 Eh/α predicted -0.3708462E-04 ( -34.63%) displ. norm : 0.1844721 α lambda -0.4369344E-04 maximum displ.: 0.1392154 α in ANC's #2, #1, #5, ... * RMSD in coord.: 0.4957601 α energy gain -0.2587921E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.7885132898067346E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010092 0.010360 0.010557 0.010671 0.010760 0.011895 0.012309 0.012507 0.012631 0.012865 0.013038 Highest eigenvalues 2.124161 2.147129 2.153678 2.278582 2.286944 2.297433 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -131.7014575 -0.131701E+03 0.351E-02 0.21 0.0 T 2 -131.7003517 0.110576E-02 0.932E-02 0.21 1.0 T 3 -131.7015153 -0.116357E-02 0.203E-02 0.21 1.0 T 4 -131.7015240 -0.867743E-05 0.224E-02 0.21 1.0 T 5 -131.7015291 -0.511853E-05 0.928E-03 0.21 1.3 T 6 -131.7015309 -0.180120E-05 0.239E-03 0.21 4.9 T 7 -131.7015309 -0.381897E-07 0.118E-03 0.21 10.0 T 8 -131.7015310 -0.268458E-07 0.779E-04 0.21 15.0 T 9 -131.7015310 -0.320944E-08 0.610E-04 0.21 19.2 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.029 sec * total energy : -130.0753203 Eh change -0.3601028E-04 Eh gradient norm : 0.0014344 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0458446 α lambda -0.1129642E-04 maximum displ.: 0.0234569 α in ANC's #3, #1, #6, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -131.7015731 -0.131702E+03 0.121E-02 0.21 0.0 T 2 -131.7015539 0.192662E-04 0.192E-02 0.21 1.0 T 3 -131.7015697 -0.157980E-04 0.937E-03 0.21 1.2 T 4 -131.7015650 0.468256E-05 0.104E-02 0.21 1.1 T 5 -131.7015744 -0.936219E-05 0.654E-03 0.21 1.8 T 6 -131.7015758 -0.148110E-05 0.899E-04 0.21 13.0 T 7 -131.7015758 -0.175694E-07 0.604E-04 0.21 19.4 T 8 -131.7015758 0.588727E-09 0.536E-04 0.21 21.9 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.030 sec * total energy : -130.0753361 Eh change -0.1579167E-04 Eh gradient norm : 0.0008736 Eh/α predicted -0.6494635E-05 ( -58.87%) displ. norm : 0.1382378 α lambda -0.2943239E-04 maximum displ.: 0.0711873 α in ANC's #3, #5, #1, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -131.7014672 -0.131701E+03 0.312E-02 0.21 0.0 T 2 -131.7014283 0.388746E-04 0.436E-02 0.21 1.0 T 3 -131.7014716 -0.433394E-04 0.206E-02 0.21 1.0 T 4 -131.7014496 0.220248E-04 0.193E-02 0.21 1.0 T 5 -131.7014517 -0.206889E-05 0.161E-02 0.21 1.0 T 6 -131.7014781 -0.264667E-04 0.405E-03 0.21 2.9 T 7 -131.7014795 -0.133932E-05 0.140E-03 0.21 8.3 T 8 -131.7014795 -0.386328E-08 0.114E-03 0.21 10.3 T 9 -131.7014795 -0.245179E-07 0.775E-04 0.21 15.1 T 10 -131.7014795 -0.208239E-07 0.526E-04 0.21 22.2 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.029 sec * total energy : -130.0753637 Eh change -0.2760814E-04 Eh gradient norm : 0.0013952 Eh/α predicted -0.1484446E-04 ( -46.23%) displ. norm : 0.1040448 α lambda -0.1422558E-04 maximum displ.: 0.0579244 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -131.7015184 -0.131702E+03 0.202E-02 0.21 0.0 T 2 -131.7015047 0.136892E-04 0.246E-02 0.21 1.0 T 3 -131.7015192 -0.145785E-04 0.156E-02 0.21 1.0 T 4 -131.7015196 -0.343328E-06 0.112E-02 0.21 1.0 T 5 -131.7015218 -0.224900E-05 0.287E-03 0.21 4.1 T 6 -131.7015214 0.438099E-06 0.322E-03 0.21 3.6 T 7 -131.7015225 -0.112563E-05 0.106E-03 0.21 11.0 T 8 -131.7015226 -0.564311E-07 0.685E-04 0.21 17.1 T 9 -131.7015226 0.135092E-07 0.674E-04 0.21 17.4 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.029 sec * total energy : -130.0753779 Eh change -0.1422201E-04 Eh gradient norm : 0.0013846 Eh/α predicted -0.7157590E-05 ( -49.67%) displ. norm : 0.0870136 α lambda -0.1010614E-04 maximum displ.: 0.0535507 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -131.7018104 -0.131702E+03 0.159E-02 0.21 0.0 T 2 -131.7017798 0.306681E-04 0.247E-02 0.21 1.0 T 3 -131.7018016 -0.218070E-04 0.126E-02 0.21 1.0 T 4 -131.7017939 0.770903E-05 0.143E-02 0.21 1.0 T 5 -131.7018115 -0.176077E-04 0.454E-03 0.21 2.6 T 6 -131.7018136 -0.209411E-05 0.123E-03 0.21 9.5 T 7 -131.7018136 -0.312463E-07 0.725E-04 0.21 16.2 T 8 -131.7018136 -0.137603E-07 0.534E-04 0.21 21.9 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.030 sec * total energy : -130.0753899 Eh change -0.1196994E-04 Eh gradient norm : 0.0010374 Eh/α predicted -0.5070207E-05 ( -57.64%) displ. norm : 0.1174320 α lambda -0.1307379E-04 maximum displ.: 0.0744184 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -131.7020713 -0.131702E+03 0.220E-02 0.21 0.0 T 2 -131.7018646 0.206698E-03 0.493E-02 0.20 1.0 T 3 -131.7020700 -0.205458E-03 0.140E-02 0.21 1.0 T 4 -131.7020701 -0.993068E-07 0.135E-02 0.21 1.0 T 5 -131.7020830 -0.128440E-04 0.701E-03 0.21 1.7 T 6 -131.7020865 -0.348955E-05 0.229E-03 0.21 5.1 T 7 -131.7020866 -0.135117E-06 0.903E-04 0.21 13.0 T 8 -131.7020866 -0.426411E-07 0.592E-04 0.21 19.8 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.030 sec * total energy : -130.0754042 Eh change -0.1428509E-04 Eh gradient norm : 0.0009137 Eh/α predicted -0.6579565E-05 ( -53.94%) displ. norm : 0.1274389 α lambda -0.1200396E-04 maximum displ.: 0.0871504 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -131.7020791 -0.131702E+03 0.244E-02 0.21 0.0 T 2 -131.7017379 0.341101E-03 0.584E-02 0.20 1.0 T 3 -131.7020896 -0.351674E-03 0.139E-02 0.21 1.0 T 4 -131.7020759 0.137467E-04 0.174E-02 0.21 1.0 T 5 -131.7021016 -0.257241E-04 0.955E-03 0.21 1.2 T 6 -131.7021023 -0.720961E-06 0.165E-03 0.21 7.1 T 7 -131.7021025 -0.225207E-06 0.935E-04 0.21 12.5 T 8 -131.7021026 -0.431646E-07 0.635E-04 0.21 18.4 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.029 sec * total energy : -130.0754173 Eh change -0.1314747E-04 Eh gradient norm : 0.0011993 Eh/α predicted -0.6047627E-05 ( -54.00%) displ. norm : 0.0970323 α lambda -0.9379643E-05 maximum displ.: 0.0680736 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -131.7021032 -0.131702E+03 0.187E-02 0.21 0.0 T 2 -131.7018191 0.284088E-03 0.493E-02 0.20 1.0 T 3 -131.7021182 -0.299182E-03 0.990E-03 0.21 1.2 T 4 -131.7021123 0.597258E-05 0.166E-02 0.21 1.0 T 5 -131.7021218 -0.956428E-05 0.477E-03 0.21 2.5 T 6 -131.7021223 -0.429048E-06 0.943E-04 0.21 12.4 T 7 -131.7021223 -0.113943E-07 0.642E-04 0.21 18.2 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.029 sec * total energy : -130.0754282 Eh change -0.1085827E-04 Eh gradient norm : 0.0011067 Eh/α predicted -0.4714235E-05 ( -56.58%) displ. norm : 0.0927360 α lambda -0.9084297E-05 maximum displ.: 0.0658322 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -131.7021694 -0.131702E+03 0.205E-02 0.21 0.0 T 2 -131.7018269 0.342534E-03 0.545E-02 0.20 1.0 T 3 -131.7021854 -0.358571E-03 0.121E-02 0.21 1.0 T 4 -131.7021830 0.247485E-05 0.176E-02 0.21 1.0 T 5 -131.7021929 -0.994933E-05 0.649E-03 0.21 1.8 T 6 -131.7021942 -0.128338E-05 0.943E-04 0.21 12.4 T 7 -131.7021942 -0.214973E-07 0.682E-04 0.21 17.2 T 8 -131.7021942 0.142865E-08 0.513E-04 0.21 22.8 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.029 sec * total energy : -130.0754386 Eh change -0.1048527E-04 Eh gradient norm : 0.0007495 Eh/α predicted -0.4560681E-05 ( -56.50%) displ. norm : 0.0837785 α lambda -0.6745014E-05 maximum displ.: 0.0609826 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -131.7021316 -0.131702E+03 0.187E-02 0.21 0.0 T 2 -131.7019162 0.215416E-03 0.441E-02 0.20 1.0 T 3 -131.7021298 -0.213614E-03 0.149E-02 0.21 1.0 T 4 -131.7021450 -0.151680E-04 0.102E-02 0.21 1.1 T 5 -131.7021461 -0.109234E-05 0.662E-03 0.21 1.8 T 6 -131.7021468 -0.776820E-06 0.116E-03 0.21 10.1 T 7 -131.7021469 -0.246368E-07 0.716E-04 0.21 16.3 T 8 -131.7021469 -0.807222E-08 0.388E-04 0.21 30.2 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.030 sec * total energy : -130.0754460 Eh change -0.7316506E-05 Eh gradient norm : 0.0007292 Eh/α predicted -0.3387041E-05 ( -53.71%) displ. norm : 0.0603607 α lambda -0.4275783E-05 maximum displ.: 0.0456086 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -131.7020358 -0.131702E+03 0.134E-02 0.21 0.0 T 2 -131.7019600 0.758669E-04 0.277E-02 0.20 1.0 T 3 -131.7020319 -0.719451E-04 0.108E-02 0.21 1.1 T 4 -131.7020391 -0.721006E-05 0.914E-03 0.21 1.3 T 5 -131.7020425 -0.334740E-05 0.631E-03 0.21 1.9 T 6 -131.7020427 -0.204738E-06 0.884E-04 0.21 13.2 T 7 -131.7020427 -0.148129E-07 0.627E-04 0.21 18.7 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.029 sec * total energy : -130.0754510 Eh change -0.4999675E-05 Eh gradient norm : 0.0006122 Eh/α predicted -0.2142487E-05 ( -57.15%) displ. norm : 0.0485126 α lambda -0.3135505E-05 maximum displ.: 0.0373321 α in ANC's #1, #4, #2, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 31 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0260459 Eh -16.3441 kcal/mol total RMSD : 0.5528288 a0 0.2925 Å total power (kW/mol): -2.2059200 (step) -12.5306 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 5.457 sec optimizer setup ... 0 min, 0.001 sec ( 0.025%) model hessian ... 0 min, 0.272 sec ( 4.976%) ANC generation ... 0 min, 0.013 sec ( 0.235%) coordinate transformation ... 0 min, 0.002 sec ( 0.039%) single point calculation ... 0 min, 5.132 sec ( 94.045%) optimization log ... 0 min, 0.014 sec ( 0.257%) hessian update ... 0 min, 0.002 sec ( 0.039%) rational function ... 0 min, 0.010 sec ( 0.192%) ================ final structure: ================ 73 xtb: 6.5.1 (b24c23e) N -3.00827415893115 -4.20323088920038 1.61485381054636 C -3.36514058947043 -5.04608729403021 0.48797079713942 C -3.82066330870211 -6.40533789705009 1.02270973599898 N -3.21343766621409 -6.59032719849918 2.34613136341870 C -3.75375643563138 -7.79283913933276 3.01390566262836 C -4.04641656699480 -7.46222486671337 4.48130110513073 N -4.63237572698784 -6.14659078948712 4.45284033044082 Mo -3.61993574775987 -4.66218101434853 3.55872587628173 N -1.88544245701647 -5.34509351862152 4.16695639901011 C -1.03838267322926 -6.27834489743198 3.45015610614941 C -1.75048105991117 -6.69388021554450 2.16937257059042 H -0.84482125072739 -7.14934830193859 4.09067023189329 H -0.07850340096111 -5.80927550306566 3.20348172841528 H -1.47484971204634 -7.71605437029300 1.88906938374065 H -1.43217245728448 -6.02983449940603 1.36779295538327 H -4.72019242107059 -8.21213278958121 4.90104386220485 H -3.13076362163503 -7.44928259993599 5.08851085126297 H -4.70017103631573 -8.06123894168595 2.53788263421787 H -3.06482852998870 -8.63676639409216 2.93104274753374 H -2.50930312505640 -5.15997689129126 -0.18788913819793 H -4.17123606867732 -4.57295497662039 -0.08653181317988 H -3.51700336589393 -7.21219345127267 0.34576200617530 H -4.90684863639642 -6.41789098800913 1.13568787322351 C -2.52997261535563 -2.99297802036633 1.33334675255743 C -2.17838306845046 -2.49021500009801 0.05722167300825 C -1.70016704582214 -1.21581817749246 -0.06926759036003 C -1.58049411727161 -0.37063740744478 1.04675181765315 C -1.90653649145670 -0.82513042927658 2.29315833990486 C -2.36851673176258 -2.14830244642617 2.46868995670267 N -2.80367218811387 -2.66131489271794 3.63830957719134 C -2.35607581010603 -2.05233779377227 4.76092934174161 C -1.04676448962432 -1.67178924671495 5.04092191212726 O -0.59481618301086 -1.05321272784035 5.98080035054516 Cl 0.17429029479148 -2.42259170350335 3.91341196579350 C -5.89288264240674 -5.91849913400099 4.90754736119989 C -6.69018099098121 -6.76481859527919 5.69353037251118 C -7.95893400543295 -6.37207462296789 6.07090203718885 C -8.47962150810402 -5.14658439452832 5.68253696809421 C -7.71342305940794 -4.28785195417268 4.90695986594354 C -6.43354095746496 -4.66120778143056 4.55237397555174 N -5.58468615390285 -3.88238763319652 3.68819726237776 C -5.76339904744049 -2.47605032793079 3.66840451876321 C -5.54199193581307 -1.74416380615770 2.54500630223432 O -5.29189269876243 -2.02734028221085 1.37720977128490 Cl -5.71244970099381 0.06462376401470 2.92079742349187 C -1.48789254917754 -5.08776906456487 5.43686459705657 C -0.22660317548925 -5.39501570546202 5.98473780607630 C 0.07518077448592 -5.03609841953679 7.27453039177125 C -0.85465017070503 -4.34825144209539 8.06257502632580 C -2.09904950913197 -4.06396264945242 7.56849725939119 C -2.45937599204864 -4.46385802823173 6.26550927045011 N -3.66117523184416 -4.21438638614446 5.69641202760256 C -4.71286806652538 -3.92970726250844 6.48437178524784 C -4.99346088832948 -4.59357978956999 7.69275287865391 O -4.50521693939407 -5.55216758534934 8.23397008670540 Cl -6.48309896523343 -3.85969828414244 8.45327174396915 H -2.30234846336765 -3.09706644939408 -0.82409297820443 H -1.44004044038988 -0.83403474704818 -1.04486123049873 H -1.25951122808884 0.65089566995997 0.91247641990453 H -1.86730666479123 -0.16318967427702 3.14774122432406 H -3.04977815743415 -1.90266786956228 5.57994791782555 H -6.31392672246956 -7.71615098288427 6.03258811578254 H -8.55288201525291 -7.03169843948386 6.68457533740229 H -9.47269484277391 -4.85431769309212 5.98324716875902 H -8.10283861449487 -3.33078199585955 4.59094687020251 H -6.00738092995773 -1.99326514108288 4.59838528712958 H 0.53403533277277 -5.86163503919145 5.38174583464192 H 1.05299840176509 -5.25279839704999 7.67536610065022 H -0.58206944884522 -4.01910493758541 9.05286478592993 H -2.80084297750027 -3.48849727420132 8.15378470351978 H -5.43248092642705 -3.20253094113128 6.14967948527551 N -5.40506496364400 -4.54353928892520 2.53918239474190 H -5.45812246191316 -3.88954114116802 1.75272665384101 Bond Distances (Angstroems) --------------------------- N1-C2=1.4518 N1-Mo8=2.0889 N1-C24=1.3314 C2-N1=1.4518 C2-C3=1.5300 C2-H20=1.0965 C2-H21=1.0971 C3-C2=1.5300 C3-N4=1.4678 C3-H22=1.0961 C3-H23=1.0921 N4-C3=1.4678 N4-C5=1.4778 N4-Mo8=2.3137 N4-C11=1.4772 C5-N4=1.4778 C5-C6=1.5324 C5-H18=1.0929 C5-H19=1.0926 C6-C5=1.5324 C6-N7=1.4405 C6-H16=1.0920 C6-H17=1.0988 N7-C6=1.4405 N7-Mo8=2.0070 N7-C35=1.3593 Mo8-N1=2.0889 Mo8-N4=2.3137 Mo8-N7=2.0070 Mo8-N9=1.9608 Mo8-N30=2.1624 Mo8-N41=2.1178 Mo8-N52=2.1845 Mo8-N72=2.0592 N9-Mo8=1.9608 N9-C10=1.4499 N9-C46=1.3553 C10-N9=1.4499 C10-C11=1.5232 C10-H12=1.0983 C10-H13=1.0965 C11-N4=1.4772 C11-C10=1.5232 C11-H14=1.0952 C11-H15=1.0885 H12-C10=1.0983 H13-C10=1.0965 H14-C11=1.0952 H15-C11=1.0885 H16-C6=1.0920 H17-C6=1.0988 H18-C5=1.0929 H19-C5=1.0926 H20-C2=1.0965 H21-C2=1.0971 H22-C3=1.0961 H23-C3=1.0921 C24-N1=1.3314 C24-C25=1.4159 C24-C29=1.4243 C25-C24=1.4159 C25-C26=1.3670 C25-H57=1.0772 C26-C25=1.3670 C26-C27=1.4050 C26-H58=1.0794 C27-C26=1.4050 C27-C28=1.3662 C27-H59=1.0792 C28-C27=1.3662 C28-C29=1.4125 C28-H60=1.0817 C29-C24=1.4243 C29-C28=1.4125 C29-N30=1.3493 N30-Mo8=2.1624 N30-C29=1.3493 N30-C31=1.3533 C31-N30=1.3533 C31-C32=1.3919 C31-H61=1.0837 C32-C31=1.3919 C32-O33=1.2125 C32-Cl34=1.8237 O33-C32=1.2125 Cl34-C32=1.8237 C35-N7=1.3593 C35-C36=1.4035 C35-C40=1.4139 C36-C35=1.4035 C36-C37=1.3807 C36-H62=1.0778 C37-C36=1.3807 C37-C38=1.3870 C37-H63=1.0791 C38-C37=1.3870 C38-C39=1.3878 C38-H64=1.0780 C39-C38=1.3878 C39-C40=1.3796 C39-H65=1.0805 C40-C35=1.4139 C40-C39=1.3796 C40-N41=1.4401 N41-Mo8=2.1178 N41-C40=1.4401 N41-C42=1.4178 N41-N72=1.3378 C42-N41=1.4178 C42-C43=1.3589 C42-H66=1.0759 C43-C42=1.3589 C43-O44=1.2274 C43-Cl45=1.8553 O44-C43=1.2274 Cl45-C43=1.8553 C46-N9=1.3553 C46-C47=1.4090 C46-C51=1.4212 C47-C46=1.4090 C47-C48=1.3724 C47-H67=1.0770 C48-C47=1.3724 C48-C49=1.3995 C48-H68=1.0788 C49-C48=1.3995 C49-C50=1.3687 C49-H69=1.0786 C50-C49=1.3687 C50-C51=1.4098 C50-H70=1.0799 C51-C46=1.4212 C51-C50=1.4098 C51-N52=1.3529 N52-Mo8=2.1845 N52-C51=1.3529 N52-C53=1.3446 C53-N52=1.3446 C53-C54=1.4070 C53-H71=1.0764 C54-C53=1.4070 C54-O55=1.2042 C54-Cl56=1.8265 O55-C54=1.2042 Cl56-C54=1.8265 H57-C25=1.0772 H58-C26=1.0794 H59-C27=1.0792 H60-C28=1.0817 H61-C31=1.0837 H62-C36=1.0778 H63-C37=1.0791 H64-C38=1.0780 H65-C39=1.0805 H66-C42=1.0759 H67-C47=1.0770 H68-C48=1.0788 H69-C49=1.0786 H70-C50=1.0799 H71-C53=1.0764 N72-Mo8=2.0592 N72-N41=1.3378 N72-H73=1.0242 H73-N72=1.0242 C H Rav=1.0859 sigma=0.0082 Rmin=1.0759 Rmax=1.0988 27 C C Rav=1.4112 sigma=0.0480 Rmin=1.3589 Rmax=1.5324 24 N H Rav=1.0242 sigma=0.0000 Rmin=1.0242 Rmax=1.0242 1 N C Rav=1.4046 sigma=0.0538 Rmin=1.3314 Rmax=1.4778 15 N N Rav=1.3378 sigma=0.0000 Rmin=1.3378 Rmax=1.3378 1 O C Rav=1.2147 sigma=0.0096 Rmin=1.2042 Rmax=1.2274 3 Cl C Rav=1.8352 sigma=0.0143 Rmin=1.8237 Rmax=1.8553 3 Mo N Rav=2.1118 sigma=0.1035 Rmin=1.9608 Rmax=2.3137 8 selected bond angles (degree) -------------------- Mo8-N1-C2=121.52 C24-N1-C2=116.87 C24-N1-Mo8=120.11 C3-C2-N1=108.52 H20-C2-N1=110.30 H20-C2-C3=110.83 H21-C2-N1=109.68 H21-C2-C3=110.33 H21-C2-H20=107.19 N4-C3-C2=107.69 H22-C3-C2=110.83 H22-C3-N4=110.45 H23-C3-C2=110.03 H23-C3-N4=108.47 H23-C3-H22=109.33 C5-N4-C3=111.02 Mo8-N4-C3=107.15 Mo8-N4-C5=112.15 C11-N4-C3=108.10 C11-N4-C5=111.05 C11-N4-Mo8=107.16 C6-C5-N4=109.09 H18-C5-N4=108.64 H18-C5-C6=107.74 H19-C5-N4=111.33 H19-C5-C6=111.08 H19-C5-H18=108.86 N7-C6-C5=104.82 H16-C6-C5=109.74 H16-C6-N7=112.57 H17-C6-C5=111.87 H17-C6-N7=109.82 H17-C6-H16=108.05 Mo8-N7-C6=118.63 C35-N7-C6=121.59 C35-N7-Mo8=119.52 N4-Mo8-N1= 69.14 N7-Mo8-N1=136.45 N7-Mo8-N4= 72.89 N9-Mo8-N1= 96.09 N9-Mo8-N4= 73.56 N9-Mo8-N7= 92.89 N30-Mo8-N1= 73.76 N30-Mo8-N4=136.39 N30-Mo8-N7=149.14 N30-Mo8-N9= 88.68 N41-Mo8-N1=104.34 N41-Mo8-N4=120.12 N41-Mo8-N7= 77.12 N41-Mo8-N9=158.42 N41-Mo8-N30= 90.42 N52-Mo8-N1=150.59 N52-Mo8-N4=133.39 N52-Mo8-N7= 72.91 N52-Mo8-N9= 77.56 N52-Mo8-N30= 77.38 N52-Mo8-N41= 81.21 N72-Mo8-N1= 77.32 N72-Mo8-N4= 86.61 N72-Mo8-N7= 79.97 N72-Mo8-N9=160.14 N72-Mo8-N30=106.99 N72-Mo8-N41= 37.33 N72-Mo8-N52=117.15 C10-N9-Mo8=125.99 C46-N9-Mo8=118.95 C46-N9-C10=114.46 C11-C10-N9=108.55 H12-C10-N9=108.97 H12-C10-C11=110.88 H13-C10-N9=110.32 H13-C10-C11=109.68 H13-C10-H12=108.43 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=343.17 C3-C2-N1-C24=177.15 H20-C2-N1-Mo8=221.59 H20-C2-N1-C24= 55.57 H21-C2-N1-Mo8=103.76 H21-C2-N1-C24=297.74 N4-C3-C2-N1=335.95 N4-C3-C2-H20= 97.21 N4-C3-C2-H21=215.77 H22-C3-C2-N1=215.03 H22-C3-C2-H20=336.29 H22-C3-C2-H21= 94.85 H23-C3-C2-N1= 93.99 H23-C3-C2-H20=215.25 H23-C3-C2-H21=333.81 C5-N4-C3-C2=172.00 C5-N4-C3-H22=293.16 C5-N4-C3-H23= 52.96 Mo8-N4-C3-C2= 49.23 Mo8-N4-C3-H22=170.39 Mo8-N4-C3-H23=290.19 C11-N4-C3-C2=294.03 C11-N4-C3-H22= 55.19 C11-N4-C3-H23=174.99 C6-C5-N4-C3=223.50 C6-C5-N4-Mo8=343.33 C6-C5-N4-C11=103.20 H18-C5-N4-C3=340.69 H18-C5-N4-Mo8=100.52 H18-C5-N4-C11=220.39 H19-C5-N4-C3=100.56 H19-C5-N4-Mo8=220.39 H19-C5-N4-C11=340.26 N7-C6-C5-N4= 41.24 N7-C6-C5-H18=283.47 N7-C6-C5-H19=164.32 H16-C6-C5-N4=162.35 H16-C6-C5-H18= 44.59 H16-C6-C5-H19=285.43 H17-C6-C5-N4=282.27 H17-C6-C5-H18=164.51 H17-C6-C5-H19= 45.35 Mo8-N7-C6-C5=304.94 Mo8-N7-C6-H16=185.71 Mo8-N7-C6-H17= 65.27 C35-N7-C6-C5=119.03 C35-N7-C6-H16=359.80 C35-N7-C6-H17=239.37 N4-Mo8-N1-C2= 33.89 N4-Mo8-N1-C24=199.46 N7-Mo8-N1-C2= 2.97 N7-Mo8-N1-C24=168.54 N9-Mo8-N1-C2=103.68 N9-Mo8-N1-C24=269.26 N30-Mo8-N1-C2=190.52 N30-Mo8-N1-C24=356.09 N41-Mo8-N1-C2=276.70 N41-Mo8-N1-C24= 82.27 N52-Mo8-N1-C2=179.10 N52-Mo8-N1-C24=344.67 N72-Mo8-N1-C2=302.69 N72-Mo8-N1-C24=108.27 N1-Mo8-N4-C3=315.84 N1-Mo8-N4-C5=193.78 N1-Mo8-N4-C11= 71.67 N7-Mo8-N4-C3=114.10 N7-Mo8-N4-C5=352.04 N7-Mo8-N4-C11=229.92 N9-Mo8-N4-C3=212.49 N9-Mo8-N4-C5= 90.43 N9-Mo8-N4-C11=328.31 N30-Mo8-N4-C3=282.33 N30-Mo8-N4-C5=160.26 N30-Mo8-N4-C11= 38.15 N41-Mo8-N4-C3= 50.74 N41-Mo8-N4-C5=288.67 N41-Mo8-N4-C11=166.56 N52-Mo8-N4-C3=158.52 N52-Mo8-N4-C5= 36.45 N52-Mo8-N4-C11=274.34 N72-Mo8-N4-C3= 33.56 N72-Mo8-N4-C5=271.49 N72-Mo8-N4-C11=149.38 N1-Mo8-N7-C6= 65.86 N1-Mo8-N7-C35=251.64 N4-Mo8-N7-C6= 35.70 N4-Mo8-N7-C35=221.48 N9-Mo8-N7-C6=323.89 N9-Mo8-N7-C35=149.67 N30-Mo8-N7-C6=231.62 N30-Mo8-N7-C35= 57.40 N41-Mo8-N7-C6=163.22 N41-Mo8-N7-C35=349.00 N52-Mo8-N7-C6=247.85 N52-Mo8-N7-C35= 73.63 N72-Mo8-N7-C6=125.22 N72-Mo8-N7-C35=311.00 C10-N9-Mo8-N1=313.33 C10-N9-Mo8-N4= 19.45 C10-N9-Mo8-N7= 90.66 C10-N9-Mo8-N30=239.81 C10-N9-Mo8-N41=152.02 C10-N9-Mo8-N52=162.45 C10-N9-Mo8-N72= 22.58 C46-N9-Mo8-N1=142.78 C46-N9-Mo8-N4=208.90 C46-N9-Mo8-N7=280.11 C46-N9-Mo8-N30= 69.27 C46-N9-Mo8-N41=341.48 C46-N9-Mo8-N52=351.90 C46-N9-Mo8-N72=212.03 C11-C10-N9-Mo8=357.39 C11-C10-N9-C46=168.30 H12-C10-N9-Mo8=236.54 H12-C10-N9-C46= 47.45 H13-C10-N9-Mo8=117.60 H13-C10-N9-C46=288.51 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 232 : : # atomic orbitals 228 : : # shells 122 : : # electrons 233 : : 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 -131.7020427 -0.131702E+03 0.352E-04 0.21 0.0 T 2 -131.7020427 0.166042E-07 0.534E-04 0.21 21.9 T 3 -131.7020427 -0.163087E-07 0.314E-04 0.21 37.3 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0802967 -29.3964 ... ... ... ... 111 2.0000 -0.4213834 -11.4664 112 2.0000 -0.4149949 -11.2926 113 2.0000 -0.4080190 -11.1028 114 2.0000 -0.4011732 -10.9165 115 2.0000 -0.3915686 -10.6551 116 1.9959 -0.3724851 -10.1358 117 0.9857 -0.3620317 -9.8514 (HOMO) 118 0.0184 -0.3544704 -9.6456 (LUMO) 119 -0.3182199 -8.6592 120 -0.2744582 -7.4684 121 -0.2695364 -7.3345 122 -0.2558945 -6.9632 ... ... ... 228 1.8161555 49.4201 ------------------------------------------------------------- HL-Gap 0.0075613 Eh 0.2058 eV Fermi-level -0.3627548 Eh -9.8711 eV SCC (total) 0 d, 0 h, 0 min, 0.081 sec SCC setup ... 0 min, 0.002 sec ( 2.272%) Dispersion ... 0 min, 0.001 sec ( 1.603%) classical contributions ... 0 min, 0.000 sec ( 0.154%) integral evaluation ... 0 min, 0.010 sec ( 12.441%) iterations ... 0 min, 0.037 sec ( 45.191%) molecular gradient ... 0 min, 0.029 sec ( 36.258%) printout ... 0 min, 0.002 sec ( 1.958%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -130.075450971552 Eh :: :: total w/o Gsasa/hb -130.043202905658 Eh :: :: gradient norm 0.000617736557 Eh/a0 :: :: HOMO-LUMO gap 0.205753962179 eV :: ::.................................................:: :: SCC energy -131.702042684397 Eh :: :: -> isotropic ES 0.232592126732 Eh :: :: -> anisotropic ES -0.023303494918 Eh :: :: -> anisotropic XC 0.052683192525 Eh :: :: -> dispersion -0.145499311708 Eh :: :: -> Gsolv -0.086692784419 Eh :: :: -> Gelec -0.054444718525 Eh :: :: -> Gsasa -0.036771945766 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.618252526065 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00061 estimated CPU time 32.27 min estimated wall time 2.69 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 17.54 25.39 31.02 38.26 39.67 45.42 eigval : 52.14 57.02 65.71 68.14 74.27 81.87 eigval : 85.34 91.93 99.12 116.59 129.72 138.21 eigval : 150.79 154.01 165.94 171.62 182.28 185.40 eigval : 192.75 205.29 215.22 223.38 231.72 245.09 eigval : 251.22 259.94 272.64 278.75 282.76 292.48 eigval : 308.42 312.94 318.83 347.12 351.19 361.43 eigval : 365.10 373.00 377.06 388.08 393.94 405.72 eigval : 409.78 418.70 423.07 429.11 451.31 458.83 eigval : 467.16 473.61 479.96 491.19 495.07 507.34 eigval : 511.83 517.65 521.31 522.76 531.69 535.17 eigval : 549.14 553.91 557.49 561.35 568.83 587.30 eigval : 591.51 601.00 613.38 621.98 642.12 654.30 eigval : 676.53 679.60 691.12 702.88 715.99 734.33 eigval : 742.21 759.67 762.31 765.97 770.13 779.60 eigval : 792.22 825.63 835.51 839.78 844.59 850.23 eigval : 852.89 856.85 867.81 875.55 893.92 898.66 eigval : 904.77 908.90 909.07 917.87 917.95 926.86 eigval : 955.78 986.69 990.10 994.82 1033.88 1047.41 eigval : 1054.41 1062.52 1074.84 1080.01 1083.80 1086.47 eigval : 1087.13 1090.12 1105.38 1111.67 1120.97 1137.47 eigval : 1141.17 1146.23 1152.40 1160.59 1168.30 1175.98 eigval : 1178.44 1179.03 1182.29 1183.07 1199.32 1202.33 eigval : 1206.28 1209.32 1219.79 1238.32 1239.53 1244.07 eigval : 1264.48 1277.97 1291.96 1296.24 1299.76 1308.13 eigval : 1310.52 1311.55 1314.35 1319.62 1320.87 1336.24 eigval : 1340.99 1349.72 1354.03 1354.89 1360.72 1368.23 eigval : 1380.19 1391.49 1417.47 1425.48 1432.42 1434.21 eigval : 1435.13 1446.94 1451.45 1456.05 1461.16 1468.25 eigval : 1472.54 1490.85 1527.96 1530.74 1545.98 1575.34 eigval : 1576.45 1583.21 1667.04 1702.87 1734.15 2887.52 eigval : 2896.51 2896.99 2920.72 2922.96 2931.49 2939.60 eigval : 2963.64 2972.07 2978.87 2981.74 3028.27 3030.81 eigval : 3064.86 3080.67 3081.94 3089.51 3095.08 3098.61 eigval : 3099.49 3107.54 3108.28 3112.97 3114.29 3116.94 eigval : 3120.13 3122.83 3204.36 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0802975 -29.3964 ... ... ... ... 105 2.0000 -0.4432013 -12.0601 106 2.0000 -0.4410976 -12.0029 107 2.0000 -0.4396084 -11.9624 108 2.0000 -0.4385343 -11.9331 109 2.0000 -0.4283534 -11.6561 110 2.0000 -0.4274382 -11.6312 111 2.0000 -0.4213826 -11.4664 112 2.0000 -0.4149941 -11.2926 113 2.0000 -0.4080194 -11.1028 114 2.0000 -0.4011742 -10.9165 115 2.0000 -0.3915675 -10.6551 116 1.9959 -0.3724842 -10.1358 117 0.9857 -0.3620324 -9.8514 (HOMO) 118 0.0183 -0.3544705 -9.6456 (LUMO) 119 -0.3182193 -8.6592 120 -0.2744581 -7.4684 121 -0.2695363 -7.3345 122 -0.2558954 -6.9633 123 -0.2516183 -6.8469 124 -0.2485428 -6.7632 125 -0.2439965 -6.6395 126 -0.2382097 -6.4820 127 -0.2362500 -6.4287 128 -0.2263366 -6.1589 ... ... ... 228 1.8161558 49.4201 ------------------------------------------------------------- HL-Gap 0.0075619 Eh 0.2058 eV Fermi-level -0.3627549 Eh -9.8711 eV # Z covCN q C6AA α(0) 1 7 N 2.686 -0.203 25.407 7.486 2 6 C 3.790 -0.009 20.753 6.488 3 6 C 3.805 -0.036 21.207 6.556 4 7 N 3.481 -0.093 23.057 7.132 5 6 C 3.778 -0.034 21.198 6.560 6 6 C 3.831 -0.003 20.609 6.459 7 7 N 2.697 -0.231 26.054 7.581 8 42 Mo 7.624 0.607 357.341 38.880 9 7 N 2.691 -0.198 25.296 7.470 10 6 C 3.813 -0.008 20.715 6.478 11 6 C 3.802 -0.039 21.270 6.566 12 1 H 0.923 0.094 1.838 2.120 13 1 H 0.924 0.100 1.781 2.087 14 1 H 0.924 0.114 1.663 2.017 15 1 H 0.925 0.100 1.782 2.087 16 1 H 0.924 0.093 1.846 2.125 17 1 H 0.923 0.076 2.025 2.225 18 1 H 0.924 0.103 1.759 2.074 19 1 H 0.924 0.112 1.682 2.028 20 1 H 0.924 0.085 1.926 2.171 21 1 H 0.924 0.082 1.960 2.189 22 1 H 0.924 0.108 1.713 2.047 23 1 H 0.924 0.102 1.764 2.077 24 6 C 3.014 0.093 25.911 8.350 25 6 C 2.912 -0.056 29.390 8.890 26 6 C 2.916 -0.022 28.563 8.764 27 6 C 2.915 -0.033 28.818 8.803 28 6 C 2.913 -0.036 28.899 8.815 29 6 C 3.044 0.088 26.001 8.363 30 7 N 2.665 -0.133 23.879 7.258 31 6 C 2.938 -0.012 28.322 8.728 32 6 C 2.722 0.270 22.442 7.755 33 8 O 0.872 -0.444 22.581 6.371 34 17 Cl 0.940 -0.261 107.452 15.859 35 6 C 3.036 0.077 26.245 8.403 36 6 C 2.917 -0.050 29.235 8.867 37 6 C 2.917 -0.026 28.654 8.778 38 6 C 2.920 -0.033 28.818 8.803 39 6 C 2.913 -0.040 28.982 8.828 40 6 C 3.051 0.031 27.253 8.562 41 7 N 3.645 0.130 19.018 6.477 42 6 C 2.938 -0.097 30.428 9.047 43 6 C 2.719 0.275 22.339 7.737 44 8 O 0.866 -0.489 23.529 6.504 45 17 Cl 0.948 -0.355 110.614 16.090 46 6 C 3.108 0.070 26.306 8.403 47 6 C 2.914 -0.048 29.203 8.861 48 6 C 2.917 -0.021 28.537 8.760 49 6 C 2.915 -0.025 28.624 8.773 50 6 C 2.915 -0.034 28.844 8.807 51 6 C 3.056 0.077 26.235 8.400 52 7 N 2.657 -0.135 23.938 7.267 53 6 C 2.930 -0.012 28.304 8.725 54 6 C 2.722 0.280 22.253 7.722 55 8 O 0.868 -0.386 21.401 6.203 56 17 Cl 0.955 -0.275 107.925 15.893 57 1 H 0.926 0.063 2.164 2.301 58 1 H 0.926 0.062 2.175 2.306 59 1 H 0.926 0.048 2.341 2.393 60 1 H 0.925 0.020 2.733 2.585 61 1 H 0.925 0.053 2.289 2.366 62 1 H 0.926 0.066 2.130 2.282 63 1 H 0.926 0.064 2.151 2.294 64 1 H 0.926 0.058 2.225 2.333 65 1 H 0.926 0.042 2.416 2.431 66 1 H 0.926 0.032 2.561 2.503 67 1 H 0.926 0.077 2.011 2.217 68 1 H 0.926 0.072 2.066 2.248 69 1 H 0.926 0.061 2.187 2.313 70 1 H 0.926 0.034 2.534 2.489 71 1 H 0.926 0.058 2.217 2.328 72 7 N 2.731 -0.332 28.534 7.934 73 1 H 0.860 0.229 0.970 1.543 Mol. C6AA /au·bohr⁶ : 87573.552950 Mol. C8AA /au·bohr⁸ : 2592770.916645 Mol. α(0) /au : 471.633243 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 3.408 -- 24 C 1.337 2 C 0.996 8 Mo 0.739 2 6 C 3.973 -- 1 N 0.996 3 C 0.991 20 H 0.949 21 H 0.945 3 6 C 3.953 -- 2 C 0.991 4 N 0.969 22 H 0.958 23 H 0.947 4 7 N 3.544 -- 3 C 0.969 11 C 0.961 5 C 0.960 8 Mo 0.507 5 6 C 3.943 -- 6 C 0.981 4 N 0.960 18 H 0.958 19 H 0.954 6 6 C 3.970 -- 7 N 0.995 5 C 0.981 16 H 0.952 17 H 0.935 7 7 N 3.362 -- 35 C 1.209 6 C 0.995 8 Mo 0.822 8 42 Mo 6.892 -- 9 N 0.962 7 N 0.822 72 N 0.806 1 N 0.739 30 N 0.620 52 N 0.583 41 N 0.514 4 N 0.507 9 7 N 3.483 -- 46 C 1.242 10 C 0.992 8 Mo 0.962 10 6 C 3.966 -- 9 N 0.992 11 C 0.990 12 H 0.947 13 H 0.940 11 6 C 3.951 -- 10 C 0.990 4 N 0.961 14 H 0.953 15 H 0.949 12 1 H 0.985 -- 10 C 0.947 13 1 H 0.985 -- 10 C 0.940 14 1 H 0.985 -- 11 C 0.953 15 1 H 0.989 -- 11 C 0.949 16 1 H 0.990 -- 6 C 0.952 17 1 H 0.989 -- 6 C 0.935 18 1 H 0.989 -- 5 C 0.958 19 1 H 0.986 -- 5 C 0.954 20 1 H 0.987 -- 2 C 0.949 21 1 H 0.987 -- 2 C 0.945 22 1 H 0.987 -- 3 C 0.958 23 1 H 0.989 -- 3 C 0.947 24 6 C 3.947 -- 1 N 1.337 25 C 1.239 29 C 1.150 25 6 C 3.973 -- 26 C 1.558 24 C 1.239 57 H 0.962 28 C 0.108 26 6 C 3.942 -- 25 C 1.558 27 C 1.299 58 H 0.968 27 6 C 3.964 -- 28 C 1.555 26 C 1.299 59 H 0.969 28 6 C 3.970 -- 27 C 1.555 29 C 1.257 60 H 0.963 25 C 0.108 29 6 C 3.955 -- 30 N 1.263 28 C 1.257 24 C 1.150 30 7 N 3.459 -- 29 C 1.263 31 C 1.262 8 Mo 0.620 31 6 C 3.888 -- 32 C 1.298 30 N 1.262 61 H 0.924 32 6 C 3.886 -- 33 O 1.669 31 C 1.298 34 Cl 0.804 33 8 O 1.983 -- 32 C 1.669 34 Cl 0.135 34 17 Cl 1.035 -- 32 C 0.804 33 O 0.135 35 6 C 3.972 -- 36 C 1.304 40 C 1.230 7 N 1.209 36 6 C 3.943 -- 37 C 1.469 35 C 1.304 62 H 0.958 37 6 C 3.981 -- 36 C 1.469 38 C 1.415 63 H 0.967 38 6 C 3.933 -- 37 C 1.415 39 C 1.410 64 H 0.969 39 6 C 3.985 -- 40 C 1.435 38 C 1.410 65 H 0.964 40 6 C 3.912 -- 39 C 1.435 35 C 1.230 41 N 0.938 41 7 N 3.721 -- 72 N 1.125 42 C 1.004 40 C 0.938 8 Mo 0.514 42 6 C 3.833 -- 43 C 1.489 41 N 1.004 66 H 0.952 44 O 0.179 43 6 C 3.904 -- 44 O 1.563 42 C 1.489 45 Cl 0.752 44 8 O 1.996 -- 43 C 1.563 42 C 0.179 45 Cl 0.120 45 17 Cl 0.935 -- 43 C 0.752 44 O 0.120 46 6 C 3.950 -- 47 C 1.284 9 N 1.242 51 C 1.177 47 6 C 3.975 -- 48 C 1.519 46 C 1.284 67 H 0.959 50 C 0.105 48 6 C 3.956 -- 47 C 1.519 49 C 1.329 68 H 0.967 49 6 C 3.957 -- 50 C 1.533 48 C 1.329 69 H 0.967 50 6 C 3.965 -- 49 C 1.533 51 C 1.272 70 H 0.962 47 C 0.105 51 6 C 3.965 -- 50 C 1.272 52 N 1.228 46 C 1.177 52 7 N 3.425 -- 53 C 1.304 51 C 1.228 8 Mo 0.583 53 6 C 3.845 -- 52 N 1.304 54 C 1.234 71 H 0.934 54 6 C 3.862 -- 55 O 1.724 53 C 1.234 56 Cl 0.815 55 8 O 2.049 -- 54 C 1.724 56 Cl 0.147 56 17 Cl 1.013 -- 54 C 0.815 55 O 0.147 57 1 H 0.995 -- 25 C 0.962 58 1 H 0.995 -- 26 C 0.968 59 1 H 0.996 -- 27 C 0.969 60 1 H 0.999 -- 28 C 0.963 61 1 H 0.994 -- 31 C 0.924 62 1 H 0.995 -- 36 C 0.958 63 1 H 0.995 -- 37 C 0.967 64 1 H 0.995 -- 38 C 0.969 65 1 H 0.997 -- 39 C 0.964 66 1 H 0.998 -- 42 C 0.952 67 1 H 0.993 -- 47 C 0.959 68 1 H 0.994 -- 48 C 0.967 69 1 H 0.995 -- 49 C 0.967 70 1 H 0.998 -- 50 C 0.962 71 1 H 0.994 -- 53 C 0.934 72 7 N 3.042 -- 41 N 1.125 73 H 0.856 8 Mo 0.806 73 1 H 0.944 -- 72 N 0.856 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 1.719 -9.404 -4.605 full: 1.421 -7.789 -3.937 22.475 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -62.624 67.454 198.994 58.615 -30.073 -136.370 q+dip: -52.262 53.538 168.324 46.213 -22.446 -116.062 full: -52.122 53.820 169.408 47.128 -21.261 -117.286 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 750.9148597 center of mass at/Å : -3.6173599 -4.0032399 4.1583668 moments of inertia/u·Å² : 0.5467091E+04 0.6973516E+04 0.7616123E+04 rotational constants/cm⁻¹ : 0.3083474E-02 0.2417379E-02 0.2213414E-02 * 78 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4517666 2 6 C 3 6 C 1.5300357 3 6 C 4 7 N 1.4677838 4 7 N 5 6 C 1.4778032 5 6 C 6 6 C 1.5323856 6 6 C 7 7 N 1.4405039 1 7 N 8 42 Mo 2.0888764 7 7 N 8 42 Mo 2.0069750 8 42 Mo 9 7 N 1.9608115 9 7 N 10 6 C 1.4499212 4 7 N 11 6 C 1.4772303 10 6 C 11 6 C 1.5232073 10 6 C 12 1 H 1.0983495 10 6 C 13 1 H 1.0964683 11 6 C 14 1 H 1.0951633 11 6 C 15 1 H 1.0884885 6 6 C 16 1 H 1.0920256 6 6 C 17 1 H 1.0987683 5 6 C 18 1 H 1.0928574 5 6 C 19 1 H 1.0925664 2 6 C 20 1 H 1.0964559 2 6 C 21 1 H 1.0971315 3 6 C 22 1 H 1.0961221 3 6 C 23 1 H 1.0921174 1 7 N 24 6 C 1.3314394 24 6 C 25 6 C 1.4159384 25 6 C 26 6 C 1.3670324 26 6 C 27 6 C 1.4050451 27 6 C 28 6 C 1.3661614 24 6 C 29 6 C 1.4242715 28 6 C 29 6 C 1.4124524 8 42 Mo 30 7 N 2.1624259 29 6 C 30 7 N 1.3492785 30 7 N 31 6 C 1.3533186 31 6 C 32 6 C 1.3919445 32 6 C 33 8 O 1.2125452 7 7 N 35 6 C 1.3592874 35 6 C 36 6 C 1.4034639 36 6 C 37 6 C 1.3807215 37 6 C 38 6 C 1.3870002 38 6 C 39 6 C 1.3878046 35 6 C 40 6 C 1.4139454 39 6 C 40 6 C 1.3795739 8 42 Mo 41 7 N 2.1178021 40 6 C 41 7 N 1.4401101 41 7 N 42 6 C 1.4177853 42 6 C 43 6 C 1.3589345 43 6 C 44 8 O 1.2273905 9 7 N 46 6 C 1.3553335 46 6 C 47 6 C 1.4090482 47 6 C 48 6 C 1.3723922 48 6 C 49 6 C 1.3995477 49 6 C 50 6 C 1.3687451 46 6 C 51 6 C 1.4211606 50 6 C 51 6 C 1.4097977 8 42 Mo 52 7 N 2.1844733 (max) 51 6 C 52 7 N 1.3529337 52 7 N 53 6 C 1.3446118 53 6 C 54 6 C 1.4069983 54 6 C 55 8 O 1.2042380 25 6 C 57 1 H 1.0771963 26 6 C 58 1 H 1.0794478 27 6 C 59 1 H 1.0791617 28 6 C 60 1 H 1.0816731 31 6 C 61 1 H 1.0837046 36 6 C 62 1 H 1.0777574 37 6 C 63 1 H 1.0791075 38 6 C 64 1 H 1.0779802 39 6 C 65 1 H 1.0805053 42 6 C 66 1 H 1.0758593 47 6 C 67 1 H 1.0769884 48 6 C 68 1 H 1.0787751 49 6 C 69 1 H 1.0785693 50 6 C 70 1 H 1.0799241 53 6 C 71 1 H 1.0764048 8 42 Mo 72 7 N 2.0591823 41 7 N 72 7 N 1.3377671 72 7 N 73 1 H 1.0242273 (min) * 7 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 27 1.0859100 1.0987683 1.0758593 6 C 6 C 24 1.4111503 1.5323856 1.3589345 1 H 7 N 1 1.0242273 1.0242273 1.0242273 6 C 7 N 15 1.4046071 1.4778032 1.3314394 7 N 7 N 1 1.3377671 1.3377671 1.3377671 6 C 8 O 3 1.2147246 1.2273905 1.2042380 7 N 42 Mo 7 2.0829352 2.1844733 1.9608115 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 17.54 25.39 31.02 38.26 39.67 45.42 eigval : 52.14 57.02 65.71 68.14 74.27 81.87 eigval : 85.34 91.93 99.12 116.59 129.72 138.21 eigval : 150.79 154.01 165.94 171.62 182.28 185.40 eigval : 192.75 205.29 215.22 223.38 231.72 245.09 eigval : 251.22 259.94 272.64 278.75 282.76 292.48 eigval : 308.42 312.94 318.83 347.12 351.19 361.43 eigval : 365.10 373.00 377.06 388.08 393.94 405.72 eigval : 409.78 418.70 423.07 429.11 451.31 458.83 eigval : 467.16 473.61 479.96 491.19 495.07 507.34 eigval : 511.83 517.65 521.31 522.76 531.69 535.17 eigval : 549.14 553.91 557.49 561.35 568.83 587.30 eigval : 591.51 601.00 613.38 621.98 642.12 654.30 eigval : 676.53 679.60 691.12 702.88 715.99 734.33 eigval : 742.21 759.67 762.31 765.97 770.13 779.60 eigval : 792.22 825.63 835.51 839.78 844.59 850.23 eigval : 852.89 856.85 867.81 875.55 893.92 898.66 eigval : 904.77 908.90 909.07 917.87 917.95 926.86 eigval : 955.78 986.69 990.10 994.82 1033.88 1047.41 eigval : 1054.41 1062.52 1074.84 1080.01 1083.80 1086.47 eigval : 1087.13 1090.12 1105.38 1111.67 1120.97 1137.47 eigval : 1141.17 1146.23 1152.40 1160.59 1168.30 1175.98 eigval : 1178.44 1179.03 1182.29 1183.07 1199.32 1202.33 eigval : 1206.28 1209.32 1219.79 1238.32 1239.53 1244.07 eigval : 1264.48 1277.97 1291.96 1296.24 1299.76 1308.13 eigval : 1310.52 1311.55 1314.35 1319.62 1320.87 1336.24 eigval : 1340.99 1349.72 1354.03 1354.89 1360.72 1368.23 eigval : 1380.19 1391.49 1417.47 1425.48 1432.42 1434.21 eigval : 1435.13 1446.94 1451.45 1456.05 1461.16 1468.25 eigval : 1472.54 1490.85 1527.96 1530.74 1545.98 1575.34 eigval : 1576.45 1583.21 1667.04 1702.87 1734.15 2887.52 eigval : 2896.51 2896.99 2920.72 2922.96 2931.49 2939.60 eigval : 2963.64 2972.07 2978.87 2981.74 3028.27 3030.81 eigval : 3064.86 3080.67 3081.94 3089.51 3095.08 3098.61 eigval : 3099.49 3107.54 3108.28 3112.97 3114.29 3116.94 eigval : 3120.13 3122.83 3204.36 reduced masses (amu) 1: 24.22 2: 21.74 3: 24.22 4: 20.41 5: 20.56 6: 21.28 7: 21.31 8: 22.99 9: 23.14 10: 25.57 11: 21.87 12: 23.94 13: 25.06 14: 25.30 15: 17.17 16: 14.92 17: 17.76 18: 20.58 19: 15.05 20: 15.63 21: 14.91 22: 13.98 23: 12.77 24: 15.48 25: 16.96 26: 17.43 27: 15.53 28: 13.53 29: 15.24 30: 17.21 31: 16.71 32: 16.43 33: 15.00 34: 21.39 35: 22.43 36: 31.71 37: 29.74 38: 30.94 39: 15.45 40: 19.05 41: 15.43 42: 21.44 43: 26.24 44: 19.22 45: 16.57 46: 14.19 47: 20.85 48: 18.31 49: 13.16 50: 20.46 51: 15.69 52: 14.48 53: 18.17 54: 20.58 55: 22.39 56: 15.13 57: 14.52 58: 14.98 59: 13.88 60: 12.75 61: 12.21 62: 10.94 63: 12.50 64: 11.27 65: 10.68 66: 11.14 67: 11.30 68: 12.02 69: 11.90 70: 12.13 71: 12.13 72: 11.77 73: 11.20 74: 12.37 75: 12.02 76: 12.18 77: 12.04 78: 11.70 79: 11.54 80: 11.75 81: 11.49 82: 12.40 83: 10.72 84: 3.84 85: 9.70 86: 10.23 87: 11.23 88: 7.97 89: 10.99 90: 5.04 91: 10.24 92: 4.32 93: 4.60 94: 4.77 95: 4.29 96: 10.32 97: 7.30 98: 7.64 99: 10.50 100: 11.33 101: 11.50 102: 3.57 103: 3.88 104: 4.06 105: 7.17 106: 10.56 107: 8.31 108: 8.74 109: 3.87 110: 3.92 111: 3.85 112: 3.37 113: 3.34 114: 3.22 115: 8.61 116: 11.42 117: 8.38 118: 9.85 119: 7.51 120: 8.10 121: 7.54 122: 11.06 123: 10.24 124: 8.07 125: 8.41 126: 7.68 127: 6.76 128: 9.02 129: 10.07 130: 7.48 131: 7.67 132: 8.26 133: 7.62 134: 7.81 135: 7.16 136: 6.57 137: 4.62 138: 2.23 139: 3.07 140: 2.40 141: 4.10 142: 3.07 143: 3.63 144: 4.73 145: 4.22 146: 5.00 147: 4.43 148: 4.84 149: 5.05 150: 4.55 151: 4.41 152: 12.26 153: 9.33 154: 4.64 155: 5.12 156: 5.03 157: 6.76 158: 8.76 159: 6.90 160: 4.67 161: 7.35 162: 9.20 163: 10.23 164: 3.82 165: 6.02 166: 8.24 167: 8.22 168: 11.66 169: 10.73 170: 11.65 171: 8.67 172: 9.07 173: 9.39 174: 9.56 175: 3.60 176: 9.24 177: 2.83 178: 2.81 179: 2.17 180: 9.90 181: 2.99 182: 2.21 183: 11.58 184: 11.52 185: 11.37 186: 11.33 187: 11.56 188: 11.30 189: 13.25 190: 13.27 191: 12.72 192: 1.76 193: 1.98 194: 1.86 195: 1.49 196: 1.60 197: 1.74 198: 1.76 199: 1.70 200: 1.79 201: 1.71 202: 1.74 203: 1.73 204: 1.77 205: 1.80 206: 1.82 207: 1.80 208: 1.79 209: 1.78 210: 1.80 211: 1.87 212: 1.84 213: 1.88 214: 1.88 215: 1.82 216: 1.86 217: 1.80 218: 1.86 219: 1.86 IR intensities (km·mol⁻¹) 1: 8.68 2: 4.04 3: 6.91 4: 4.08 5: 8.01 6: 11.72 7: 7.33 8: 3.79 9: 12.67 10: 12.42 11: 3.79 12: 3.75 13: 6.94 14: 4.51 15: 0.32 16: 6.14 17: 4.86 18: 3.31 19: 39.91 20: 21.36 21: 1.48 22: 19.07 23: 5.37 24: 35.86 25: 5.17 26: 2.42 27: 50.15 28: 4.27 29: 5.24 30: 13.86 31: 4.57 32: 10.73 33: 5.17 34: 29.95 35: 51.86 36: 4.63 37: 8.33 38: 15.53 39: 2.52 40: 22.19 41: 5.20 42: 18.23 43: 2.32 44: 3.48 45: 7.58 46: 24.22 47: 3.36 48: 14.43 49: 24.49 50: 6.74 51: 10.48 52: 16.36 53: 9.24 54: 15.44 55: 24.76 56: 78.64 57: 37.51 58: 6.31 59: 6.94 60:112.25 61: 11.84 62: 6.46 63:273.31 64: 5.60 65: 4.58 66: 32.11 67: 1.36 68: 30.56 69:126.50 70: 62.33 71: 18.95 72: 44.84 73: 77.87 74: 38.04 75: 2.16 76: 0.54 77: 84.81 78: 3.55 79: 71.38 80: 77.37 81:199.26 82:158.84 83: 0.95 84: 50.51 85:122.98 86: 8.75 87: 26.05 88: 88.89 89:205.34 90: 26.42 91: 36.95 92:106.69 93:115.74 94: 35.56 95: 14.49 96:437.57 97: 16.02 98: 69.14 99:309.59 100: 78.17 101: 90.04 102: 12.33 103: 7.68 104: 27.14 105: 28.12 106: 1.67 107: 51.90 108: 27.82 109: 0.11 110: 3.00 111: 1.64 112: 2.08 113: 4.38 114: 12.12 115: 50.45 116: 23.96 117: 23.52 118: 20.44 119: 13.49 120: 0.07 121:131.75 122:483.46 123: 40.34 124: 46.16 125: 62.66 126: 41.55 127: 22.62 128: 51.62 129: 39.38 130: 14.97 131: 10.39 132: 24.21 133: 72.31 134: 37.68 135:406.46 136: 26.60 137: 60.58 138: 45.15 139: 87.17 140: 49.54 141:100.00 142: 33.59 143: 17.58 144: 25.85 145: 15.85 146: 29.11 147: 12.46 148: 13.46 149: 0.93 150: 5.95 151: 75.50 152: 62.75 153: 28.37 154: 65.34 155: 50.34 156:114.65 157: 95.11 158:252.99 159: 67.17 160:101.67 161: 18.27 162:327.15 163: 74.93 164:160.25 165:367.07 166:396.24 167:404.96 168:222.28 169:318.40 170: 36.13 171: 41.70 172:285.45 173: 20.79 174: 0.97 175: 8.66 176: 64.02 177: 50.47 178: 80.94 179: 12.28 180: 47.97 181: 32.02 182: 44.47 183:100.91 184: 19.56 185: 7.81 186: 7.95 187: 8.44 188: 20.17 189:****** 190:****** 191:428.58 192: 31.65 193: 24.00 194: 6.79 195: 16.93 196: 12.79 197: 66.17 198: 88.50 199: 31.89 200: 12.67 201: 80.73 202: 0.96 203: 41.84 204: 56.25 205: 95.37 206: 30.06 207: 39.09 208: 12.93 209:101.59 210: 19.59 211:399.88 212: 68.98 213: 79.65 214: 25.29 215: 5.05 216:196.13 217: 43.45 218: 27.34 219:181.93 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 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo ................................................... : SETUP : :.................................................: : # frequencies 213 : : # 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 17.54 -2.05563 ( 1.49%) -1.36680 ( 98.51%) -1.37708 2 25.39 -1.83669 ( 6.24%) -1.25725 ( 93.76%) -1.29339 3 31.02 -1.71818 ( 12.91%) -1.19791 ( 87.09%) -1.26507 4 38.26 -1.59424 ( 25.54%) -1.13580 ( 74.46%) -1.25286 5 39.67 -1.57292 ( 28.37%) -1.12511 ( 71.63%) -1.25217 6 45.42 -1.49292 ( 40.52%) -1.08497 ( 59.48%) -1.25026 7 52.14 -1.41156 ( 54.19%) -1.04410 ( 45.81%) -1.24322 8 57.02 -1.35885 ( 62.85%) -1.01759 ( 37.15%) -1.23207 9 65.71 -1.27549 ( 74.89%) -0.97561 ( 25.11%) -1.20019 10 68.14 -1.25409 ( 77.53%) -0.96482 ( 22.47%) -1.18909 11 74.27 -1.20356 ( 82.96%) -0.93931 ( 17.04%) -1.15854 12 81.87 -1.14655 ( 87.79%) -0.91046 ( 12.21%) -1.11772 13 85.34 -1.12226 ( 89.46%) -0.89815 ( 10.54%) -1.09864 14 91.93 -1.07889 ( 91.95%) -0.87613 ( 8.05%) -1.06257 15 99.12 -1.03502 ( 93.92%) -0.85381 ( 6.08%) -1.02400 16 116.59 -0.94101 ( 96.73%) -0.80574 ( 3.27%) -0.93658 17 129.72 -0.87958 ( 97.84%) -0.77411 ( 2.16%) -0.87730 18 138.21 -0.84332 ( 98.32%) -0.75534 ( 1.68%) -0.84184 19 150.79 -0.79375 ( 98.81%) -0.72953 ( 1.19%) -0.79298 20 154.01 -0.78178 ( 98.90%) -0.72328 ( 1.10%) -0.78114 21 165.94 -0.73969 ( 99.18%) -0.70117 ( 0.82%) -0.73937 22 171.62 -0.72081 ( 99.28%) -0.69120 ( 0.72%) -0.72060 23 182.28 -0.68721 ( 99.44%) -0.67335 ( 0.56%) -0.68714 24 185.40 -0.67778 ( 99.47%) -0.66832 ( 0.53%) -0.67773 25 192.75 -0.65629 ( 99.55%) -0.65681 ( 0.45%) -0.65629 26 205.29 -0.62169 ( 99.65%) -0.63814 ( 0.35%) -0.62175 27 215.22 -0.59599 ( 99.71%) -0.62414 ( 0.29%) -0.59607 28 223.38 -0.57588 ( 99.75%) -0.61311 ( 0.25%) -0.57597 29 231.72 -0.55622 ( 99.78%) -0.60226 ( 0.22%) -0.55632 30 245.09 -0.52642 ( 99.83%) -0.58564 ( 0.17%) -0.52652 31 251.22 -0.51341 ( 99.84%) -0.57832 ( 0.16%) -0.51351 32 259.94 -0.49559 ( 99.86%) -0.56822 ( 0.14%) -0.49568 33 272.64 -0.47090 ( 99.89%) -0.55408 ( 0.11%) -0.47099 34 278.75 -0.45955 ( 99.90%) -0.54752 ( 0.10%) -0.45964 35 282.76 -0.45227 ( 99.90%) -0.54329 ( 0.10%) -0.45236 36 292.48 -0.43517 ( 99.91%) -0.53327 ( 0.09%) -0.43525 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.769E+17 23809.575 148.460 146.566 ROT 0.412E+08 888.752 2.981 37.824 INT 0.316E+25 24698.327 151.440 184.389 TR 0.199E+29 1481.254 4.968 45.707 TOT 26179.5812 156.4086 230.0960 962.7218 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.417198E-01 0.574025E+00 0.109326E+00 0.464699E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -129.610751767698 Eh :: ::.................................................:: :: total energy -130.075450971085 Eh :: :: zero point energy 0.532305439128 Eh :: :: G(RRHO) w/o ZPVE -0.067606235742 Eh :: :: G(RRHO) contrib. 0.464699203386 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -130.075450971085 Eh | | TOTAL ENTHALPY -129.501425713791 Eh | | TOTAL FREE ENERGY -129.610751767698 Eh | | GRADIENT NORM 0.000613560426 Eh/α | | HOMO-LUMO GAP 0.205769952019 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:36:24.955 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 20.056 sec * cpu-time: 0 d, 0 h, 3 min, 52.933 sec * ratio c/w: 11.614 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.431 sec * cpu-time: 0 d, 0 h, 0 min, 4.781 sec * ratio c/w: 11.097 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 5.551 sec * cpu-time: 0 d, 0 h, 1 min, 6.546 sec * ratio c/w: 11.989 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 13.854 sec * cpu-time: 0 d, 0 h, 2 min, 39.665 sec * ratio c/w: 11.525 speedup