----------------------------------------------------------- | ===================== | | 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 09:47:29.179 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 0 --ohess -- orca.xyz hostname : node070 coordinate file : orca.xyz omp threads : 8 ######################################################################## [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 q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 273 : : # atomic orbitals 272 : : # shells 158 : : # electrons 286 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? true : : 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 -158.7041846 -0.158704E+03 0.695E-05 1.15 0.0 T 2 -158.7041846 0.281659E-10 0.108E-04 1.15 92.0 T 3 -158.7041846 -0.651141E-10 0.269E-05 1.15 367.6 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7670524 -20.8726 ... ... ... ... 137 2.0000 -0.4034329 -10.9780 138 2.0000 -0.4025220 -10.9532 139 2.0000 -0.4020200 -10.9395 140 2.0000 -0.3972564 -10.8099 141 2.0000 -0.3951923 -10.7537 142 2.0000 -0.3811373 -10.3713 143 2.0000 -0.3678066 -10.0085 (HOMO) 144 -0.3255298 -8.8581 (LUMO) 145 -0.3239976 -8.8164 146 -0.3169257 -8.6240 147 -0.2954283 -8.0390 148 -0.2869639 -7.8087 ... ... ... 272 1.5523767 42.2423 ------------------------------------------------------------- HL-Gap 0.0422768 Eh 1.1504 eV Fermi-level -0.3467544 Eh -9.4357 eV SCC (total) 0 d, 0 h, 0 min, 0.088 sec SCC setup ... 0 min, 0.002 sec ( 2.615%) Dispersion ... 0 min, 0.002 sec ( 2.293%) classical contributions ... 0 min, 0.000 sec ( 0.227%) integral evaluation ... 0 min, 0.010 sec ( 11.211%) iterations ... 0 min, 0.029 sec ( 32.997%) molecular gradient ... 0 min, 0.044 sec ( 49.509%) printout ... 0 min, 0.001 sec ( 1.121%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -156.707357183056 Eh :: :: total w/o Gsasa/hb -156.662725670465 Eh :: :: gradient norm 0.093983086146 Eh/a0 :: :: HOMO-LUMO gap 1.150409018360 eV :: ::.................................................:: :: SCC energy -158.704184645419 Eh :: :: -> isotropic ES 0.193761907087 Eh :: :: -> anisotropic ES 0.006260733980 Eh :: :: -> anisotropic XC 0.110391107573 Eh :: :: -> dispersion -0.148870175524 Eh :: :: -> Gsolv -0.089854869391 Eh :: :: -> Gelec -0.045223356800 Eh :: :: -> Gsasa -0.049155392463 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.988446005990 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.999999580154 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 306 : : ANC micro-cycles 20 : : degrees of freedom 300 : :.................................................: : 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 9.9481906205563502E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010059 0.010111 0.010224 0.010322 0.010354 0.010471 0.010782 0.010840 0.010913 0.011027 0.011082 Highest eigenvalues 2.102958 2.103220 2.129152 2.144164 2.148151 2.162624 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -158.7041846 -0.158704E+03 0.231E-05 1.15 0.0 T 2 -158.7041846 0.212026E-10 0.471E-05 1.15 210.3 T 3 -158.7041846 -0.367777E-10 0.830E-06 1.15 1192.3 T SCC iter. ... 0 min, 0.027 sec gradient ... 0 min, 0.043 sec * total energy : -156.7073572 Eh change -0.5968559E-11 Eh gradient norm : 0.0939831 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3373632 α lambda -0.1910508E-01 maximum displ.: 0.1139856 α in ANC's #67, #72, #66, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -158.8070728 -0.158807E+03 0.204E-01 1.25 0.0 T 2 -158.8055672 0.150564E-02 0.354E-01 1.30 1.0 T 3 -158.8076210 -0.205378E-02 0.718E-02 1.28 1.0 T 4 -158.8075806 0.403857E-04 0.551E-02 1.28 1.0 T 5 -158.8076269 -0.463150E-04 0.214E-02 1.29 1.0 T 6 -158.8076422 -0.153329E-04 0.685E-03 1.29 1.4 T 7 -158.8076432 -0.987111E-06 0.412E-03 1.29 2.4 T 8 -158.8076433 -0.417335E-07 0.195E-03 1.29 5.1 T 9 -158.8076433 -0.720603E-07 0.802E-04 1.29 12.4 T 10 -158.8076434 -0.252279E-07 0.359E-04 1.29 27.6 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.043 sec * total energy : -156.7204297 Eh change -0.1307255E-01 Eh gradient norm : 0.0353411 Eh/α predicted -0.1064062E-01 ( -18.60%) displ. norm : 0.3292852 α lambda -0.5459833E-02 maximum displ.: 0.1245480 α in ANC's #67, #21, #72, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -158.8599182 -0.158860E+03 0.144E-01 1.35 0.0 T 2 -158.8593516 0.566620E-03 0.239E-01 1.39 1.0 T 3 -158.8601656 -0.814074E-03 0.487E-02 1.38 1.0 T 4 -158.8601467 0.189576E-04 0.372E-02 1.38 1.0 T 5 -158.8601684 -0.217184E-04 0.175E-02 1.38 1.0 T 6 -158.8601761 -0.765913E-05 0.610E-03 1.38 1.6 T 7 -158.8601768 -0.713582E-06 0.403E-03 1.38 2.5 T 8 -158.8601769 -0.127136E-06 0.154E-03 1.38 6.4 T 9 -158.8601770 -0.562919E-07 0.693E-04 1.38 14.3 T 10 -158.8601770 -0.124103E-07 0.376E-04 1.38 26.3 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.043 sec * total energy : -156.7234769 Eh change -0.3047208E-02 Eh gradient norm : 0.0110974 Eh/α predicted -0.3027359E-02 ( -0.65%) displ. norm : 0.3155183 α lambda -0.1788520E-02 maximum displ.: 0.1106193 α in ANC's #46, #21, #15, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -158.8704060 -0.158870E+03 0.107E-01 1.38 0.0 T 2 -158.8703256 0.804089E-04 0.117E-01 1.39 1.0 T 3 -158.8704489 -0.123331E-03 0.592E-02 1.39 1.0 T 4 -158.8704705 -0.215628E-04 0.271E-02 1.39 1.0 T 5 -158.8704770 -0.649673E-05 0.134E-02 1.39 1.0 T 6 -158.8704784 -0.136715E-05 0.228E-03 1.39 4.3 T 7 -158.8704783 0.448150E-07 0.202E-03 1.39 4.9 T 8 -158.8704784 -0.828722E-07 0.904E-04 1.39 10.9 T 9 -158.8704784 -0.744865E-08 0.409E-04 1.39 24.2 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.045 sec * total energy : -156.7235391 Eh change -0.6217545E-04 Eh gradient norm : 0.0201606 Eh/α predicted -0.9833132E-03 (1481.51%) displ. norm : 0.2013803 α lambda -0.1836247E-02 maximum displ.: 0.0857768 α in ANC's #21, #46, #15, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -158.8648905 -0.158865E+03 0.827E-02 1.39 0.0 T 2 -158.8648902 0.206276E-06 0.938E-02 1.39 1.0 T 3 -158.8649151 -0.248568E-04 0.358E-02 1.39 1.0 T 4 -158.8649157 -0.571946E-06 0.186E-02 1.40 1.0 T 5 -158.8649186 -0.295296E-05 0.821E-03 1.40 1.2 T 6 -158.8649191 -0.472000E-06 0.170E-03 1.39 5.8 T 7 -158.8649191 -0.846882E-09 0.145E-03 1.39 6.8 T 8 -158.8649191 -0.100024E-07 0.603E-04 1.39 16.4 T 9 -158.8649191 -0.348223E-08 0.145E-04 1.39 68.3 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.044 sec * total energy : -156.7246830 Eh change -0.1143844E-02 Eh gradient norm : 0.0070022 Eh/α predicted -0.9553586E-03 ( -16.48%) displ. norm : 0.2652897 α lambda -0.5792342E-03 maximum displ.: 0.1139351 α in ANC's #21, #15, #7, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -158.8604668 -0.158860E+03 0.511E-02 1.41 0.0 T 2 -158.8604204 0.464054E-04 0.675E-02 1.41 1.0 T 3 -158.8604908 -0.703310E-04 0.245E-02 1.40 1.0 T 4 -158.8604924 -0.161513E-05 0.205E-02 1.41 1.0 T 5 -158.8604935 -0.115823E-05 0.781E-03 1.41 1.3 T 6 -158.8604941 -0.572157E-06 0.177E-03 1.40 5.6 T 7 -158.8604941 -0.166766E-07 0.142E-03 1.40 7.0 T 8 -158.8604941 -0.308694E-07 0.435E-04 1.40 22.8 T 9 -158.8604941 -0.504485E-09 0.293E-04 1.40 33.8 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.045 sec * total energy : -156.7251171 Eh change -0.4341440E-03 Eh gradient norm : 0.0049542 Eh/α predicted -0.3100059E-03 ( -28.59%) displ. norm : 0.4031535 α lambda -0.5660017E-03 maximum displ.: 0.1436621 α in ANC's #21, #15, #7, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -158.8584286 -0.158858E+03 0.606E-02 1.42 0.0 T 2 -158.8583421 0.864762E-04 0.768E-02 1.41 1.0 T 3 -158.8584667 -0.124629E-03 0.342E-02 1.41 1.0 T 4 -158.8584664 0.258972E-06 0.228E-02 1.41 1.0 T 5 -158.8584733 -0.681144E-05 0.100E-02 1.41 1.0 T 6 -158.8584744 -0.116397E-05 0.198E-03 1.41 5.0 T 7 -158.8584745 -0.620406E-07 0.135E-03 1.41 7.3 T 8 -158.8584745 -0.181695E-07 0.498E-04 1.41 19.9 T 9 -158.8584745 -0.283779E-08 0.403E-04 1.41 24.6 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.045 sec * total energy : -156.7255151 Eh change -0.3980327E-03 Eh gradient norm : 0.0053004 Eh/α predicted -0.3290155E-03 ( -17.34%) displ. norm : 0.3350096 α lambda -0.3324173E-03 maximum displ.: 0.1276039 α in ANC's #7, #15, #5, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -158.8592594 -0.158859E+03 0.560E-02 1.43 0.0 T 2 -158.8591779 0.815417E-04 0.872E-02 1.43 1.0 T 3 -158.8592931 -0.115182E-03 0.238E-02 1.43 1.0 T 4 -158.8592908 0.233045E-05 0.205E-02 1.43 1.0 T 5 -158.8592943 -0.351482E-05 0.698E-03 1.43 1.4 T 6 -158.8592948 -0.529874E-06 0.120E-03 1.43 8.2 T 7 -158.8592948 0.177123E-07 0.115E-03 1.43 8.6 T 8 -158.8592948 -0.439292E-07 0.454E-04 1.43 21.8 T 9 -158.8592948 -0.485250E-08 0.325E-04 1.43 30.5 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.046 sec * total energy : -156.7257545 Eh change -0.2394069E-03 Eh gradient norm : 0.0047753 Eh/α predicted -0.1848631E-03 ( -22.78%) displ. norm : 0.3329273 α lambda -0.3001597E-03 maximum displ.: 0.1405343 α in ANC's #7, #5, #11, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -158.8637318 -0.158864E+03 0.432E-02 1.43 0.0 T 2 -158.8637224 0.940870E-05 0.346E-02 1.43 1.0 T 3 -158.8637283 -0.590304E-05 0.260E-02 1.43 1.0 T 4 -158.8637396 -0.113436E-04 0.203E-02 1.43 1.0 T 5 -158.8637437 -0.407639E-05 0.693E-03 1.43 1.4 T 6 -158.8637441 -0.422923E-06 0.147E-03 1.43 6.7 T 7 -158.8637441 -0.597862E-08 0.100E-03 1.43 9.9 T 8 -158.8637442 -0.127001E-07 0.472E-04 1.43 21.0 T 9 -158.8637442 -0.272743E-08 0.253E-04 1.43 39.1 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.044 sec * total energy : -156.7259263 Eh change -0.1717623E-03 Eh gradient norm : 0.0048679 Eh/α predicted -0.1667169E-03 ( -2.94%) displ. norm : 0.2763417 α lambda -0.2348495E-03 maximum displ.: 0.1195749 α in ANC's #7, #5, #11, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -158.8648046 -0.158865E+03 0.563E-02 1.45 0.0 T 2 -158.8647278 0.767979E-04 0.918E-02 1.45 1.0 T 3 -158.8648357 -0.107958E-03 0.219E-02 1.44 1.0 T 4 -158.8648335 0.223204E-05 0.208E-02 1.44 1.0 T 5 -158.8648366 -0.308922E-05 0.549E-03 1.44 1.8 T 6 -158.8648369 -0.293649E-06 0.155E-03 1.44 6.4 T 7 -158.8648369 -0.348894E-07 0.849E-04 1.44 11.7 T 8 -158.8648369 -0.697185E-08 0.543E-04 1.44 18.2 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.045 sec * total energy : -156.7260711 Eh change -0.1447624E-03 Eh gradient norm : 0.0038160 Eh/α predicted -0.1263930E-03 ( -12.69%) displ. norm : 0.1911997 α lambda -0.1373975E-03 maximum displ.: 0.0857876 α in ANC's #7, #5, #11, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -158.8650756 -0.158865E+03 0.292E-02 1.44 0.0 T 2 -158.8650737 0.187789E-05 0.211E-02 1.44 1.0 T 3 -158.8650706 0.314187E-05 0.209E-02 1.44 1.0 T 4 -158.8650772 -0.667874E-05 0.111E-02 1.44 1.0 T 5 -158.8650780 -0.762142E-06 0.263E-03 1.44 3.8 T 6 -158.8650780 -0.463786E-07 0.106E-03 1.44 9.3 T 7 -158.8650781 -0.183586E-07 0.598E-04 1.44 16.6 T 8 -158.8650781 -0.342871E-08 0.192E-04 1.44 51.6 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.045 sec * total energy : -156.7261816 Eh change -0.1105240E-03 Eh gradient norm : 0.0031429 Eh/α predicted -0.7121071E-04 ( -35.57%) displ. norm : 0.2722963 α lambda -0.1822300E-03 maximum displ.: 0.1228459 α in ANC's #5, #7, #6, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -158.8635197 -0.158864E+03 0.449E-02 1.43 0.0 T 2 -158.8635097 0.999606E-05 0.347E-02 1.43 1.0 T 3 -158.8635005 0.914594E-05 0.379E-02 1.44 1.0 T 4 -158.8635235 -0.230169E-04 0.164E-02 1.44 1.0 T 5 -158.8635261 -0.253937E-05 0.288E-03 1.44 3.4 T 6 -158.8635261 -0.718931E-07 0.153E-03 1.44 6.5 T 7 -158.8635262 -0.408858E-07 0.832E-04 1.44 11.9 T 8 -158.8635262 -0.527899E-08 0.254E-04 1.44 39.0 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.045 sec * total energy : -156.7263078 Eh change -0.1262220E-03 Eh gradient norm : 0.0024852 Eh/α predicted -0.9787238E-04 ( -22.46%) displ. norm : 0.2214336 α lambda -0.9307478E-04 maximum displ.: 0.1102468 α in ANC's #5, #7, #6, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -158.8623085 -0.158862E+03 0.340E-02 1.43 0.0 T 2 -158.8623068 0.177550E-05 0.259E-02 1.43 1.0 T 3 -158.8623044 0.233787E-05 0.275E-02 1.43 1.0 T 4 -158.8623101 -0.566447E-05 0.697E-03 1.43 1.4 T 5 -158.8623105 -0.414796E-06 0.163E-03 1.43 6.1 T 6 -158.8623105 -0.252083E-07 0.731E-04 1.43 13.5 T 7 -158.8623105 -0.649712E-08 0.499E-04 1.43 19.9 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.044 sec * total energy : -156.7263804 Eh change -0.7260504E-04 Eh gradient norm : 0.0025863 Eh/α predicted -0.4882175E-04 ( -32.76%) displ. norm : 0.2405462 α lambda -0.1011783E-03 maximum displ.: 0.1234624 α in ANC's #5, #7, #6, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -158.8620570 -0.158862E+03 0.363E-02 1.43 0.0 T 2 -158.8620565 0.549164E-06 0.253E-02 1.43 1.0 T 3 -158.8620513 0.520465E-05 0.315E-02 1.43 1.0 T 4 -158.8620585 -0.722348E-05 0.447E-03 1.43 2.2 T 5 -158.8620588 -0.291487E-06 0.176E-03 1.43 5.6 T 6 -158.8620588 -0.189851E-07 0.635E-04 1.43 15.6 T 7 -158.8620588 -0.774156E-08 0.395E-04 1.43 25.1 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.046 sec * total energy : -156.7264619 Eh change -0.8148782E-04 Eh gradient norm : 0.0024007 Eh/α predicted -0.5351717E-04 ( -34.32%) displ. norm : 0.2860479 α lambda -0.1107632E-03 maximum displ.: 0.1497951 α in ANC's #5, #7, #6, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -158.8623892 -0.158862E+03 0.408E-02 1.43 0.0 T 2 -158.8623898 -0.642847E-06 0.279E-02 1.42 1.0 T 3 -158.8623874 0.243904E-05 0.329E-02 1.42 1.0 T 4 -158.8623910 -0.358053E-05 0.564E-03 1.42 1.8 T 5 -158.8623913 -0.281902E-06 0.216E-03 1.42 4.6 T 6 -158.8623913 -0.139814E-07 0.104E-03 1.42 9.5 T 7 -158.8623913 -0.861999E-08 0.555E-04 1.42 17.9 T 8 -158.8623913 -0.589858E-08 0.230E-04 1.42 43.0 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.045 sec * total energy : -156.7265474 Eh change -0.8549200E-04 Eh gradient norm : 0.0025319 Eh/α predicted -0.5991381E-04 ( -29.92%) displ. norm : 0.2726411 α lambda -0.8524579E-04 maximum displ.: 0.1456174 α in ANC's #5, #7, #6, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -158.8631442 -0.158863E+03 0.359E-02 1.42 0.0 T 2 -158.8631440 0.191002E-06 0.239E-02 1.42 1.0 T 3 -158.8631337 0.102419E-04 0.353E-02 1.42 1.0 T 4 -158.8631457 -0.119581E-04 0.704E-03 1.42 1.4 T 5 -158.8631462 -0.523160E-06 0.239E-03 1.42 4.1 T 6 -158.8631462 -0.272370E-07 0.111E-03 1.42 8.9 T 7 -158.8631462 -0.128298E-07 0.752E-04 1.42 13.2 T 8 -158.8631462 -0.388664E-08 0.169E-04 1.42 58.7 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.044 sec * total energy : -156.7266128 Eh change -0.6535481E-04 Eh gradient norm : 0.0023422 Eh/α predicted -0.4579637E-04 ( -29.93%) displ. norm : 0.2510689 α lambda -0.6730964E-04 maximum displ.: 0.1363009 α in ANC's #5, #7, #6, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -158.8639346 -0.158864E+03 0.314E-02 1.42 0.0 T 2 -158.8639331 0.148129E-05 0.230E-02 1.42 1.0 T 3 -158.8639267 0.635100E-05 0.304E-02 1.42 1.0 T 4 -158.8639357 -0.900650E-05 0.675E-03 1.42 1.5 T 5 -158.8639367 -0.985157E-06 0.220E-03 1.42 4.5 T 6 -158.8639368 -0.261347E-07 0.972E-04 1.42 10.2 T 7 -158.8639368 -0.802626E-08 0.726E-04 1.42 13.6 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.045 sec * total energy : -156.7266665 Eh change -0.5370082E-04 Eh gradient norm : 0.0019371 Eh/α predicted -0.3577701E-04 ( -33.38%) displ. norm : 0.4212420 α lambda -0.6917820E-04 maximum displ.: 0.2295589 α in ANC's #5, #7, #6, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -158.8645095 -0.158865E+03 0.523E-02 1.43 0.0 T 2 -158.8645031 0.638836E-05 0.424E-02 1.42 1.0 T 3 -158.8644997 0.341249E-05 0.444E-02 1.42 1.0 T 4 -158.8645141 -0.144310E-04 0.101E-02 1.42 1.0 T 5 -158.8645163 -0.220449E-05 0.378E-03 1.42 2.6 T 6 -158.8645164 -0.111381E-06 0.154E-03 1.42 6.4 T 7 -158.8645164 -0.879430E-08 0.112E-03 1.42 8.9 T 8 -158.8645165 -0.203806E-07 0.306E-04 1.42 32.3 T 9 -158.8645165 -0.105780E-08 0.234E-04 1.42 42.3 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.045 sec * total energy : -156.7267399 Eh change -0.7343958E-04 Eh gradient norm : 0.0020295 Eh/α predicted -0.3731782E-04 ( -49.19%) displ. norm : 0.2288026 α lambda -0.5124748E-04 maximum displ.: 0.1245021 α in ANC's #5, #7, #6, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -158.8644884 -0.158864E+03 0.285E-02 1.42 0.0 T 2 -158.8644868 0.161218E-05 0.231E-02 1.42 1.0 T 3 -158.8644860 0.788119E-06 0.233E-02 1.42 1.0 T 4 -158.8644897 -0.376297E-05 0.542E-03 1.42 1.8 T 5 -158.8644901 -0.372746E-06 0.179E-03 1.42 5.5 T 6 -158.8644901 -0.181839E-07 0.752E-04 1.42 13.2 T 7 -158.8644901 -0.252945E-08 0.494E-04 1.42 20.0 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.046 sec * total energy : -156.7267847 Eh change -0.4480247E-04 Eh gradient norm : 0.0019750 Eh/α predicted -0.2696783E-04 ( -39.81%) displ. norm : 0.6265509 α lambda -0.9842717E-04 maximum displ.: 0.3338178 α in ANC's #5, #7, #3, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -158.8633400 -0.158863E+03 0.831E-02 1.43 0.0 T 2 -158.8633275 0.125469E-04 0.661E-02 1.43 1.0 T 3 -158.8633168 0.106232E-04 0.686E-02 1.42 1.0 T 4 -158.8633507 -0.338230E-04 0.168E-02 1.43 1.0 T 5 -158.8633538 -0.312675E-05 0.480E-03 1.42 2.1 T 6 -158.8633539 -0.142657E-06 0.201E-03 1.42 4.9 T 7 -158.8633540 -0.357926E-07 0.127E-03 1.42 7.8 T 8 -158.8633540 -0.479604E-07 0.561E-04 1.42 17.7 T 9 -158.8633540 -0.765672E-08 0.301E-04 1.42 32.9 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.046 sec * total energy : -156.7268771 Eh change -0.9236817E-04 Eh gradient norm : 0.0024101 Eh/α predicted -0.5780361E-04 ( -37.42%) displ. norm : 0.1739197 α lambda -0.3357880E-04 maximum displ.: 0.0907505 α in ANC's #5, #7, #3, ... * RMSD in coord.: 0.4312725 α energy gain -0.1951989E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9874326998620391E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010104 0.010151 0.010232 0.010377 0.010442 0.010492 0.010639 0.010986 0.011099 0.011209 0.011336 Highest eigenvalues 2.179706 2.180186 2.206293 2.231433 2.231844 2.237325 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -158.8638256 -0.158864E+03 0.249E-02 1.42 0.0 T 2 -158.8638258 -0.240950E-06 0.166E-02 1.42 1.0 T 3 -158.8638248 0.102945E-05 0.213E-02 1.42 1.0 T 4 -158.8638261 -0.135108E-05 0.177E-03 1.42 5.6 T 5 -158.8638262 -0.668838E-07 0.105E-03 1.42 9.4 T 6 -158.8638262 0.989161E-09 0.511E-04 1.42 19.4 T 7 -158.8638262 -0.485770E-08 0.254E-04 1.42 39.0 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.045 sec * total energy : -156.7269052 Eh change -0.2811189E-04 Eh gradient norm : 0.0019364 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0495196 α lambda -0.2114403E-04 maximum displ.: 0.0190133 α in ANC's #12, #14, #17, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -158.8643928 -0.158864E+03 0.115E-02 1.42 0.0 T 2 -158.8643928 -0.504345E-07 0.105E-02 1.42 1.0 T 3 -158.8643932 -0.352643E-06 0.687E-03 1.42 1.4 T 4 -158.8643933 -0.119361E-06 0.245E-03 1.42 4.0 T 5 -158.8643933 -0.591198E-07 0.129E-03 1.42 7.7 T 6 -158.8643933 -0.662948E-08 0.319E-04 1.42 31.0 T 7 -158.8643933 0.685304E-09 0.348E-04 1.42 28.4 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.045 sec * total energy : -156.7269204 Eh change -0.1524972E-04 Eh gradient norm : 0.0018113 Eh/α predicted -0.1064896E-04 ( -30.17%) displ. norm : 0.1443633 α lambda -0.5042136E-04 maximum displ.: 0.0558284 α in ANC's #12, #14, #17, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -158.8655284 -0.158866E+03 0.314E-02 1.42 0.0 T 2 -158.8655288 -0.405115E-06 0.225E-02 1.42 1.0 T 3 -158.8655274 0.140610E-05 0.247E-02 1.42 1.0 T 4 -158.8655308 -0.343789E-05 0.784E-03 1.42 1.3 T 5 -158.8655315 -0.702050E-06 0.339E-03 1.42 2.9 T 6 -158.8655316 -0.114479E-06 0.750E-04 1.42 13.2 T 7 -158.8655316 -0.170468E-08 0.587E-04 1.42 16.9 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.046 sec * total energy : -156.7269224 Eh change -0.2010443E-05 Eh gradient norm : 0.0043414 Eh/α predicted -0.2544495E-04 (1165.64%) displ. norm : 0.0201234 α lambda -0.3720878E-04 maximum displ.: 0.0064527 α in ANC's #21, #47, #42, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -158.8648231 -0.158865E+03 0.823E-03 1.42 0.0 T 2 -158.8648231 0.104002E-07 0.826E-03 1.42 1.2 T 3 -158.8648233 -0.224340E-06 0.476E-03 1.42 2.1 T 4 -158.8648233 0.544077E-08 0.154E-03 1.42 6.4 T 5 -158.8648234 -0.623757E-07 0.889E-04 1.42 11.1 T 6 -158.8648234 -0.535317E-08 0.234E-04 1.42 42.3 T SCC iter. ... 0 min, 0.055 sec gradient ... 0 min, 0.045 sec * total energy : -156.7269496 Eh change -0.2713627E-04 Eh gradient norm : 0.0020321 Eh/α predicted -0.1862061E-04 ( -31.38%) displ. norm : 0.0411224 α lambda -0.2259827E-04 maximum displ.: 0.0184880 α in ANC's #12, #3, #6, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -158.8641917 -0.158864E+03 0.779E-03 1.42 0.0 T 2 -158.8641917 -0.549480E-07 0.633E-03 1.42 1.6 T 3 -158.8641918 -0.107077E-06 0.541E-03 1.42 1.8 T 4 -158.8641918 -0.237113E-07 0.173E-03 1.42 5.7 T 5 -158.8641919 -0.742544E-07 0.763E-04 1.42 13.0 T 6 -158.8641919 -0.209582E-08 0.221E-04 1.42 44.8 T SCC iter. ... 0 min, 0.055 sec gradient ... 0 min, 0.045 sec * total energy : -156.7269644 Eh change -0.1479493E-04 Eh gradient norm : 0.0006854 Eh/α predicted -0.1132037E-04 ( -23.48%) displ. norm : 0.0860558 α lambda -0.1088428E-04 maximum displ.: 0.0398973 α in ANC's #12, #3, #6, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -158.8638740 -0.158864E+03 0.112E-02 1.43 0.0 T 2 -158.8638739 0.342231E-07 0.909E-03 1.43 1.1 T 3 -158.8638741 -0.120425E-06 0.735E-03 1.43 1.3 T 4 -158.8638742 -0.147547E-06 0.237E-03 1.43 4.2 T 5 -158.8638743 -0.905917E-07 0.874E-04 1.43 11.3 T 6 -158.8638743 -0.722471E-08 0.279E-04 1.43 35.4 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.045 sec * total energy : -156.7269766 Eh change -0.1222508E-04 Eh gradient norm : 0.0014092 Eh/α predicted -0.5460598E-05 ( -55.33%) displ. norm : 0.1511119 α lambda -0.1583009E-04 maximum displ.: 0.0688516 α in ANC's #12, #3, #6, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -158.8638646 -0.158864E+03 0.189E-02 1.43 0.0 T 2 -158.8638641 0.431867E-06 0.173E-02 1.43 1.0 T 3 -158.8638649 -0.777120E-06 0.113E-02 1.43 1.0 T 4 -158.8638651 -0.235628E-06 0.479E-03 1.43 2.1 T 5 -158.8638654 -0.240076E-06 0.825E-04 1.43 12.0 T 6 -158.8638654 -0.981646E-08 0.500E-04 1.43 19.8 T SCC iter. ... 0 min, 0.055 sec gradient ... 0 min, 0.044 sec * total energy : -156.7269952 Eh change -0.1861093E-04 Eh gradient norm : 0.0012795 Eh/α predicted -0.7997580E-05 ( -57.03%) displ. norm : 0.1855271 α lambda -0.1479725E-04 maximum displ.: 0.0828988 α in ANC's #12, #3, #6, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -158.8639383 -0.158864E+03 0.220E-02 1.43 0.0 T 2 -158.8639369 0.133446E-05 0.228E-02 1.43 1.0 T 3 -158.8639391 -0.219737E-05 0.120E-02 1.43 1.0 T 4 -158.8639393 -0.141379E-06 0.696E-03 1.43 1.4 T 5 -158.8639397 -0.382164E-06 0.969E-04 1.43 10.2 T 6 -158.8639397 -0.119492E-07 0.657E-04 1.43 15.1 T SCC iter. ... 0 min, 0.055 sec gradient ... 0 min, 0.044 sec * total energy : -156.7270107 Eh change -0.1550612E-04 Eh gradient norm : 0.0006877 Eh/α predicted -0.7516641E-05 ( -51.52%) displ. norm : 0.1198341 α lambda -0.7314704E-05 maximum displ.: 0.0573909 α in ANC's #3, #12, #6, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -158.8640821 -0.158864E+03 0.130E-02 1.44 0.0 T 2 -158.8640806 0.146565E-05 0.155E-02 1.44 1.0 T 3 -158.8640828 -0.213927E-05 0.667E-03 1.43 1.5 T 4 -158.8640828 -0.375469E-07 0.572E-03 1.43 1.7 T 5 -158.8640829 -0.145912E-06 0.905E-04 1.43 10.9 T 6 -158.8640829 -0.114120E-07 0.409E-04 1.43 24.2 T SCC iter. ... 0 min, 0.055 sec gradient ... 0 min, 0.045 sec * total energy : -156.7270194 Eh change -0.8699870E-05 Eh gradient norm : 0.0004761 Eh/α predicted -0.3685013E-05 ( -57.64%) displ. norm : 0.1256571 α lambda -0.8699753E-05 maximum displ.: 0.0641772 α in ANC's #3, #6, #4, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -158.8641926 -0.158864E+03 0.140E-02 1.44 0.0 T 2 -158.8641895 0.312520E-05 0.177E-02 1.44 1.0 T 3 -158.8641939 -0.443833E-05 0.733E-03 1.44 1.4 T 4 -158.8641938 0.115514E-06 0.643E-03 1.44 1.5 T 5 -158.8641941 -0.310919E-06 0.155E-03 1.44 6.4 T 6 -158.8641942 -0.355262E-07 0.461E-04 1.44 21.5 T 7 -158.8641942 -0.447488E-08 0.305E-04 1.44 32.5 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.044 sec * total energy : -156.7270298 Eh change -0.1037971E-04 Eh gradient norm : 0.0006009 Eh/α predicted -0.4382742E-05 ( -57.78%) displ. norm : 0.1467135 α lambda -0.9818418E-05 maximum displ.: 0.0778435 α in ANC's #3, #6, #4, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -158.8640738 -0.158864E+03 0.176E-02 1.44 0.0 T 2 -158.8640691 0.470156E-05 0.206E-02 1.44 1.0 T 3 -158.8640755 -0.638665E-05 0.102E-02 1.44 1.0 T 4 -158.8640754 0.136021E-06 0.805E-03 1.44 1.2 T 5 -158.8640761 -0.690336E-06 0.207E-03 1.44 4.8 T 6 -158.8640761 -0.652212E-07 0.508E-04 1.44 19.5 T 7 -158.8640761 -0.493364E-08 0.391E-04 1.44 25.3 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.045 sec * total energy : -156.7270407 Eh change -0.1087944E-04 Eh gradient norm : 0.0007044 Eh/α predicted -0.4957300E-05 ( -54.43%) displ. norm : 0.1375429 α lambda -0.7918281E-05 maximum displ.: 0.0759992 α in ANC's #3, #6, #4, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -158.8639523 -0.158864E+03 0.167E-02 1.44 0.0 T 2 -158.8639498 0.258828E-05 0.173E-02 1.44 1.0 T 3 -158.8639529 -0.310442E-05 0.106E-02 1.44 1.0 T 4 -158.8639533 -0.430521E-06 0.711E-03 1.44 1.4 T 5 -158.8639537 -0.393816E-06 0.163E-03 1.44 6.1 T 6 -158.8639537 -0.418177E-07 0.398E-04 1.44 24.9 T 7 -158.8639537 -0.230679E-08 0.370E-04 1.44 26.8 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.045 sec * total energy : -156.7270497 Eh change -0.9008446E-05 Eh gradient norm : 0.0006619 Eh/α predicted -0.3994659E-05 ( -55.66%) displ. norm : 0.1270893 α lambda -0.7512621E-05 maximum displ.: 0.0725131 α in ANC's #3, #6, #4, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -158.8638822 -0.158864E+03 0.151E-02 1.44 0.0 T 2 -158.8638814 0.757553E-06 0.134E-02 1.44 1.0 T 3 -158.8638820 -0.575274E-06 0.102E-02 1.44 1.0 T 4 -158.8638827 -0.629624E-06 0.542E-03 1.44 1.8 T 5 -158.8638828 -0.132217E-06 0.105E-03 1.44 9.4 T 6 -158.8638828 -0.170568E-07 0.283E-04 1.44 35.0 T 7 -158.8638828 0.545640E-09 0.310E-04 1.44 32.0 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.046 sec * total energy : -156.7270593 Eh change -0.9641262E-05 Eh gradient norm : 0.0004938 Eh/α predicted -0.3787628E-05 ( -60.71%) displ. norm : 0.1670676 α lambda -0.1112735E-04 maximum displ.: 0.0964053 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -158.8637624 -0.158864E+03 0.191E-02 1.44 0.0 T 2 -158.8637620 0.425401E-06 0.162E-02 1.44 1.0 T 3 -158.8637624 -0.424255E-06 0.121E-02 1.44 1.0 T 4 -158.8637628 -0.394555E-06 0.471E-03 1.44 2.1 T 5 -158.8637631 -0.246759E-06 0.974E-04 1.44 10.2 T 6 -158.8637631 -0.113800E-07 0.343E-04 1.44 28.9 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.046 sec * total energy : -156.7270737 Eh change -0.1439384E-04 Eh gradient norm : 0.0005057 Eh/α predicted -0.5636476E-05 ( -60.84%) displ. norm : 0.2277498 α lambda -0.1453980E-04 maximum displ.: 0.1328789 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -158.8635881 -0.158864E+03 0.252E-02 1.44 0.0 T 2 -158.8635867 0.137861E-05 0.232E-02 1.44 1.0 T 3 -158.8635884 -0.166471E-05 0.149E-02 1.44 1.0 T 4 -158.8635888 -0.364909E-06 0.804E-03 1.44 1.2 T 5 -158.8635894 -0.619395E-06 0.102E-03 1.44 9.7 T 6 -158.8635894 -0.104819E-07 0.482E-04 1.44 20.5 T 7 -158.8635894 -0.151829E-09 0.425E-04 1.44 23.3 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.045 sec * total energy : -156.7270916 Eh change -0.1788382E-04 Eh gradient norm : 0.0007495 Eh/α predicted -0.7438992E-05 ( -58.40%) displ. norm : 0.2271046 α lambda -0.1284743E-04 maximum displ.: 0.1348475 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -158.8635299 -0.158864E+03 0.248E-02 1.44 0.0 T 2 -158.8635272 0.277535E-05 0.259E-02 1.44 1.0 T 3 -158.8635308 -0.363688E-05 0.134E-02 1.44 1.0 T 4 -158.8635309 -0.707289E-07 0.103E-02 1.44 1.0 T 5 -158.8635316 -0.765723E-06 0.931E-04 1.44 10.6 T 6 -158.8635316 -0.107568E-07 0.531E-04 1.44 18.6 T SCC iter. ... 0 min, 0.055 sec gradient ... 0 min, 0.045 sec * total energy : -156.7271076 Eh change -0.1600458E-04 Eh gradient norm : 0.0008908 Eh/α predicted -0.6574485E-05 ( -58.92%) displ. norm : 0.2157431 α lambda -0.1230198E-04 maximum displ.: 0.1300179 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -158.8635580 -0.158864E+03 0.241E-02 1.44 0.0 T 2 -158.8635523 0.565280E-05 0.295E-02 1.44 1.0 T 3 -158.8635599 -0.759888E-05 0.120E-02 1.44 1.0 T 4 -158.8635600 -0.533558E-07 0.113E-02 1.44 1.0 T 5 -158.8635605 -0.549510E-06 0.123E-03 1.44 8.0 T 6 -158.8635605 -0.154009E-07 0.614E-04 1.44 16.1 T 7 -158.8635605 -0.685398E-08 0.424E-04 1.44 23.3 T SCC iter. ... 0 min, 0.062 sec gradient ... 0 min, 0.045 sec * total energy : -156.7271233 Eh change -0.1570830E-04 Eh gradient norm : 0.0007562 Eh/α predicted -0.6281189E-05 ( -60.01%) displ. norm : 0.2258016 α lambda -0.1336342E-04 maximum displ.: 0.1373160 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -158.8635880 -0.158864E+03 0.262E-02 1.44 0.0 T 2 -158.8635773 0.106964E-04 0.356E-02 1.44 1.0 T 3 -158.8635918 -0.145467E-04 0.123E-02 1.44 1.0 T 4 -158.8635917 0.721434E-07 0.123E-02 1.44 1.0 T 5 -158.8635923 -0.584928E-06 0.173E-03 1.44 5.7 T 6 -158.8635924 -0.370654E-07 0.729E-04 1.44 13.6 T 7 -158.8635924 -0.765075E-08 0.459E-04 1.44 21.6 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.045 sec * total energy : -156.7271405 Eh change -0.1722947E-04 Eh gradient norm : 0.0005588 Eh/α predicted -0.6836194E-05 ( -60.32%) displ. norm : 0.2518594 α lambda -0.1478110E-04 maximum displ.: 0.1540339 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -158.8636056 -0.158864E+03 0.300E-02 1.44 0.0 T 2 -158.8635894 0.162487E-04 0.418E-02 1.45 1.0 T 3 -158.8636115 -0.220879E-04 0.142E-02 1.44 1.0 T 4 -158.8636111 0.326060E-06 0.138E-02 1.44 1.0 T 5 -158.8636120 -0.899299E-06 0.233E-03 1.44 4.3 T 6 -158.8636121 -0.700938E-07 0.818E-04 1.44 12.1 T 7 -158.8636121 -0.861516E-08 0.546E-04 1.44 18.1 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.045 sec * total energy : -156.7271596 Eh change -0.1906486E-04 Eh gradient norm : 0.0004939 Eh/α predicted -0.7600748E-05 ( -60.13%) displ. norm : 0.2789262 α lambda -0.1574187E-04 maximum displ.: 0.1712073 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -158.8635725 -0.158864E+03 0.331E-02 1.45 0.0 T 2 -158.8635525 0.200003E-04 0.452E-02 1.45 1.0 T 3 -158.8635796 -0.271103E-04 0.162E-02 1.45 1.0 T 4 -158.8635789 0.692828E-06 0.148E-02 1.45 1.0 T 5 -158.8635803 -0.144923E-05 0.293E-03 1.45 3.4 T 6 -158.8635804 -0.110454E-06 0.842E-04 1.45 11.8 T 7 -158.8635805 -0.841746E-08 0.624E-04 1.45 15.9 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.046 sec * total energy : -156.7271799 Eh change -0.2027930E-04 Eh gradient norm : 0.0006991 Eh/α predicted -0.8144160E-05 ( -59.84%) displ. norm : 0.3120967 α lambda -0.1731226E-04 maximum displ.: 0.1918006 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -158.8634806 -0.158863E+03 0.362E-02 1.45 0.0 T 2 -158.8634630 0.176160E-04 0.448E-02 1.45 1.0 T 3 -158.8634863 -0.232911E-04 0.194E-02 1.45 1.0 T 4 -158.8634862 0.106322E-06 0.158E-02 1.45 1.0 T 5 -158.8634878 -0.162909E-05 0.288E-03 1.45 3.4 T 6 -158.8634879 -0.119906E-06 0.813E-04 1.45 12.2 T 7 -158.8634879 -0.775339E-08 0.667E-04 1.45 14.8 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.044 sec * total energy : -156.7272023 Eh change -0.2246069E-04 Eh gradient norm : 0.0009294 Eh/α predicted -0.9031961E-05 ( -59.79%) displ. norm : 0.4060299 α lambda -0.2222046E-04 maximum displ.: 0.2492205 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -158.8631819 -0.158863E+03 0.460E-02 1.45 0.0 T 2 -158.8631622 0.197034E-04 0.515E-02 1.45 1.0 T 3 -158.8631868 -0.246625E-04 0.270E-02 1.45 1.0 T 4 -158.8631883 -0.146772E-05 0.181E-02 1.45 1.0 T 5 -158.8631906 -0.223795E-05 0.338E-03 1.45 2.9 T 6 -158.8631907 -0.171622E-06 0.942E-04 1.45 10.5 T 7 -158.8631907 -0.754892E-08 0.857E-04 1.45 11.6 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.045 sec * total energy : -156.7272316 Eh change -0.2925763E-04 Eh gradient norm : 0.0010417 Eh/α predicted -0.1192970E-04 ( -59.23%) displ. norm : 0.5437413 α lambda -0.2909369E-04 maximum displ.: 0.3333106 α in ANC's #3, #2, #4, ... * RMSD in coord.: 0.3662705 α energy gain -0.3545366E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9931359901229665E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010099 0.010135 0.010227 0.010379 0.010455 0.010501 0.010616 0.010992 0.011032 0.011325 0.011412 Highest eigenvalues 2.172949 2.179272 2.179624 2.231531 2.233066 2.236717 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -158.8626279 -0.158863E+03 0.600E-02 1.46 0.0 T 2 -158.8626065 0.214144E-04 0.594E-02 1.46 1.0 T 3 -158.8626288 -0.223144E-04 0.392E-02 1.45 1.0 T 4 -158.8626357 -0.688647E-05 0.217E-02 1.46 1.0 T 5 -158.8626386 -0.295520E-05 0.394E-03 1.46 2.5 T 6 -158.8626389 -0.263990E-06 0.111E-03 1.45 8.9 T 7 -158.8626389 -0.224645E-09 0.109E-03 1.45 9.1 T 8 -158.8626389 -0.202033E-07 0.341E-04 1.45 29.0 T 9 -158.8626389 -0.147310E-09 0.137E-04 1.45 72.3 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.045 sec * total energy : -156.7272691 Eh change -0.3748651E-04 Eh gradient norm : 0.0012045 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0305356 α lambda -0.7666824E-05 maximum displ.: 0.0108365 α in ANC's #2, #5, #12, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -158.8637356 -0.158864E+03 0.731E-03 1.45 0.0 T 2 -158.8637345 0.116549E-05 0.991E-03 1.45 1.0 T 3 -158.8637361 -0.162043E-05 0.375E-03 1.45 2.6 T 4 -158.8637360 0.797711E-07 0.303E-03 1.45 3.3 T 5 -158.8637361 -0.127031E-06 0.796E-04 1.45 12.4 T 6 -158.8637362 -0.886465E-08 0.171E-04 1.45 57.9 T SCC iter. ... 0 min, 0.055 sec gradient ... 0 min, 0.045 sec * total energy : -156.7272783 Eh change -0.9218919E-05 Eh gradient norm : 0.0006062 Eh/α predicted -0.4039822E-05 ( -56.18%) displ. norm : 0.0988134 α lambda -0.1699524E-04 maximum displ.: 0.0359475 α in ANC's #2, #5, #12, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -158.8648492 -0.158865E+03 0.221E-02 1.45 0.0 T 2 -158.8648411 0.815833E-05 0.279E-02 1.45 1.0 T 3 -158.8648523 -0.112422E-04 0.119E-02 1.45 1.0 T 4 -158.8648519 0.355237E-06 0.742E-03 1.45 1.3 T 5 -158.8648529 -0.934579E-06 0.250E-03 1.45 4.0 T 6 -158.8648530 -0.131420E-06 0.463E-04 1.45 21.4 T 7 -158.8648530 0.781768E-08 0.485E-04 1.45 20.4 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.046 sec * total energy : -156.7272832 Eh change -0.4936625E-05 Eh gradient norm : 0.0022886 Eh/α predicted -0.8536452E-05 ( 72.92%) displ. norm : 0.0717175 α lambda -0.2525170E-04 maximum displ.: 0.0280452 α in ANC's #2, #9, #5, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -158.8645154 -0.158865E+03 0.150E-02 1.45 0.0 T 2 -158.8645122 0.317074E-05 0.168E-02 1.45 1.0 T 3 -158.8645164 -0.413562E-05 0.892E-03 1.45 1.1 T 4 -158.8645166 -0.217084E-06 0.668E-03 1.45 1.5 T 5 -158.8645169 -0.356044E-06 0.154E-03 1.45 6.4 T 6 -158.8645170 -0.283391E-07 0.421E-04 1.45 23.5 T 7 -158.8645170 -0.225981E-08 0.323E-04 1.45 30.7 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.046 sec * total energy : -156.7272950 Eh change -0.1178433E-04 Eh gradient norm : 0.0016197 Eh/α predicted -0.1269485E-04 ( 7.73%) displ. norm : 0.0193423 α lambda -0.5849250E-05 maximum displ.: 0.0056166 α in ANC's #36, #23, #22, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -158.8636869 -0.158864E+03 0.740E-03 1.45 0.0 T 2 -158.8636855 0.136288E-05 0.120E-02 1.45 1.0 T 3 -158.8636874 -0.191009E-05 0.289E-03 1.45 3.4 T 4 -158.8636874 0.648017E-07 0.287E-03 1.45 3.5 T 5 -158.8636875 -0.757604E-07 0.663E-04 1.45 14.9 T 6 -158.8636875 -0.723594E-08 0.167E-04 1.45 59.4 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.047 sec * total energy : -156.7273008 Eh change -0.5726865E-05 Eh gradient norm : 0.0005900 Eh/α predicted -0.2925521E-05 ( -48.92%) displ. norm : 0.0469347 α lambda -0.5048880E-05 maximum displ.: 0.0233538 α in ANC's #2, #9, #6, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -158.8631143 -0.158863E+03 0.814E-03 1.45 0.0 T 2 -158.8631131 0.127655E-05 0.110E-02 1.45 1.0 T 3 -158.8631148 -0.177687E-05 0.415E-03 1.45 2.4 T 4 -158.8631147 0.159736E-06 0.325E-03 1.45 3.0 T 5 -158.8631149 -0.207005E-06 0.851E-04 1.45 11.6 T 6 -158.8631149 -0.926858E-08 0.201E-04 1.45 49.2 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.047 sec * total energy : -156.7273066 Eh change -0.5810288E-05 Eh gradient norm : 0.0006244 Eh/α predicted -0.2533151E-05 ( -56.40%) displ. norm : 0.1055411 α lambda -0.7083009E-05 maximum displ.: 0.0522054 α in ANC's #2, #5, #6, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -158.8626608 -0.158863E+03 0.142E-02 1.45 0.0 T 2 -158.8626595 0.134749E-05 0.132E-02 1.45 1.0 T 3 -158.8626606 -0.113558E-05 0.105E-02 1.45 1.0 T 4 -158.8626611 -0.499616E-06 0.439E-03 1.45 2.3 T 5 -158.8626616 -0.447932E-06 0.107E-03 1.45 9.3 T 6 -158.8626616 -0.127212E-07 0.348E-04 1.45 28.4 T 7 -158.8626616 -0.398330E-09 0.238E-04 1.45 41.6 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.046 sec * total energy : -156.7273152 Eh change -0.8587404E-05 Eh gradient norm : 0.0011285 Eh/α predicted -0.3565313E-05 ( -58.48%) displ. norm : 0.1596202 α lambda -0.9119936E-05 maximum displ.: 0.0798135 α in ANC's #2, #6, #4, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -158.8627360 -0.158863E+03 0.202E-02 1.46 0.0 T 2 -158.8627342 0.176949E-05 0.166E-02 1.45 1.0 T 3 -158.8627337 0.529081E-06 0.174E-02 1.45 1.0 T 4 -158.8627362 -0.253815E-05 0.502E-03 1.45 2.0 T 5 -158.8627371 -0.835953E-06 0.126E-03 1.45 7.9 T 6 -158.8627371 -0.172393E-07 0.472E-04 1.45 21.0 T 7 -158.8627371 -0.546379E-09 0.316E-04 1.45 31.3 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.046 sec * total energy : -156.7273262 Eh change -0.1108284E-04 Eh gradient norm : 0.0011974 Eh/α predicted -0.4614898E-05 ( -58.36%) displ. norm : 0.1955116 α lambda -0.9940107E-05 maximum displ.: 0.0997804 α in ANC's #2, #4, #6, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -158.8630150 -0.158863E+03 0.235E-02 1.46 0.0 T 2 -158.8630143 0.730240E-06 0.165E-02 1.46 1.0 T 3 -158.8630094 0.489008E-05 0.234E-02 1.45 1.0 T 4 -158.8630154 -0.602850E-05 0.341E-03 1.46 2.9 T 5 -158.8630158 -0.420223E-06 0.110E-03 1.46 9.0 T 6 -158.8630159 -0.165889E-07 0.494E-04 1.46 20.1 T 7 -158.8630159 -0.896506E-09 0.317E-04 1.46 31.2 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.047 sec * total energy : -156.7273382 Eh change -0.1199660E-04 Eh gradient norm : 0.0008606 Eh/α predicted -0.5054739E-05 ( -57.87%) displ. norm : 0.2138684 α lambda -0.1002671E-04 maximum displ.: 0.1118492 α in ANC's #2, #4, #6, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -158.8633957 -0.158863E+03 0.250E-02 1.46 0.0 T 2 -158.8633958 -0.150876E-06 0.160E-02 1.46 1.0 T 3 -158.8633931 0.270049E-05 0.228E-02 1.46 1.0 T 4 -158.8633962 -0.304932E-05 0.192E-03 1.46 5.1 T 5 -158.8633963 -0.958048E-07 0.111E-03 1.46 8.9 T 6 -158.8633963 -0.450447E-08 0.462E-04 1.46 21.4 T 7 -158.8633963 -0.127670E-08 0.386E-04 1.46 25.7 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.045 sec * total energy : -156.7273505 Eh change -0.1221582E-04 Eh gradient norm : 0.0005192 Eh/α predicted -0.5118599E-05 ( -58.10%) displ. norm : 0.2260204 α lambda -0.1037154E-04 maximum displ.: 0.1206344 α in ANC's #2, #4, #6, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -158.8637006 -0.158864E+03 0.255E-02 1.46 0.0 T 2 -158.8637008 -0.179048E-06 0.163E-02 1.46 1.0 T 3 -158.8636988 0.203162E-05 0.217E-02 1.46 1.0 T 4 -158.8637012 -0.239972E-05 0.313E-03 1.46 3.2 T 5 -158.8637013 -0.945962E-07 0.942E-04 1.46 10.5 T 6 -158.8637013 -0.598487E-08 0.399E-04 1.46 24.8 T SCC iter. ... 0 min, 0.055 sec gradient ... 0 min, 0.046 sec * total energy : -156.7273631 Eh change -0.1260680E-04 Eh gradient norm : 0.0005587 Eh/α predicted -0.5304849E-05 ( -57.92%) displ. norm : 0.2192393 α lambda -0.1006621E-04 maximum displ.: 0.1188735 α in ANC's #2, #4, #6, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -158.8637382 -0.158864E+03 0.241E-02 1.46 0.0 T 2 -158.8637378 0.349568E-06 0.162E-02 1.46 1.0 T 3 -158.8637343 0.352773E-05 0.201E-02 1.46 1.0 T 4 -158.8637388 -0.450932E-05 0.642E-03 1.46 1.5 T 5 -158.8637390 -0.190192E-06 0.111E-03 1.46 8.9 T 6 -158.8637390 -0.842678E-08 0.633E-04 1.46 15.6 T 7 -158.8637390 -0.420135E-08 0.468E-04 1.46 21.1 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.047 sec * total energy : -156.7273754 Eh change -0.1238614E-04 Eh gradient norm : 0.0006419 Eh/α predicted -0.5142681E-05 ( -58.48%) displ. norm : 0.2009298 α lambda -0.9136957E-05 maximum displ.: 0.1104347 α in ANC's #2, #4, #6, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -158.8636845 -0.158864E+03 0.211E-02 1.46 0.0 T 2 -158.8636840 0.495756E-06 0.152E-02 1.46 1.0 T 3 -158.8636827 0.130110E-05 0.160E-02 1.46 1.0 T 4 -158.8636851 -0.239293E-05 0.686E-03 1.46 1.4 T 5 -158.8636853 -0.200441E-06 0.977E-04 1.46 10.1 T 6 -158.8636853 -0.796746E-08 0.579E-04 1.46 17.1 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.048 sec * total energy : -156.7273867 Eh change -0.1128029E-04 Eh gradient norm : 0.0005948 Eh/α predicted -0.4651409E-05 ( -58.77%) displ. norm : 0.1781831 α lambda -0.8213134E-05 maximum displ.: 0.0993555 α in ANC's #2, #4, #6, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -158.8635527 -0.158864E+03 0.183E-02 1.46 0.0 T 2 -158.8635524 0.260526E-06 0.144E-02 1.46 1.0 T 3 -158.8635525 -0.106048E-06 0.123E-02 1.46 1.0 T 4 -158.8635531 -0.570161E-06 0.508E-03 1.46 1.9 T 5 -158.8635532 -0.127325E-06 0.667E-04 1.46 14.8 T 6 -158.8635532 -0.733081E-08 0.364E-04 1.46 27.2 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.045 sec * total energy : -156.7273971 Eh change -0.1036378E-04 Eh gradient norm : 0.0004904 Eh/α predicted -0.4165741E-05 ( -59.80%) displ. norm : 0.1711819 α lambda -0.8479709E-05 maximum displ.: 0.0964558 α in ANC's #2, #4, #6, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -158.8634171 -0.158863E+03 0.170E-02 1.46 0.0 T 2 -158.8634165 0.553351E-06 0.158E-02 1.46 1.0 T 3 -158.8634172 -0.717151E-06 0.103E-02 1.46 1.0 T 4 -158.8634174 -0.148332E-06 0.557E-03 1.46 1.8 T 5 -158.8634176 -0.255572E-06 0.641E-04 1.46 15.4 T 6 -158.8634176 -0.101494E-07 0.428E-04 1.46 23.2 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.047 sec * total energy : -156.7274080 Eh change -0.1092406E-04 Eh gradient norm : 0.0004488 Eh/α predicted -0.4297908E-05 ( -60.66%) displ. norm : 0.1980651 α lambda -0.1000777E-04 maximum displ.: 0.1120526 α in ANC's #2, #4, #12, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -158.8632955 -0.158863E+03 0.201E-02 1.46 0.0 T 2 -158.8632927 0.280111E-05 0.223E-02 1.46 1.0 T 3 -158.8632963 -0.364667E-05 0.112E-02 1.46 1.0 T 4 -158.8632965 -0.229209E-06 0.880E-03 1.46 1.1 T 5 -158.8632969 -0.343596E-06 0.126E-03 1.46 7.8 T 6 -158.8632969 -0.285422E-07 0.380E-04 1.46 26.0 T 7 -158.8632969 0.605723E-09 0.390E-04 1.46 25.4 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.047 sec * total energy : -156.7274205 Eh change -0.1252057E-04 Eh gradient norm : 0.0004728 Eh/α predicted -0.5095056E-05 ( -59.31%) displ. norm : 0.2045731 α lambda -0.9577547E-05 maximum displ.: 0.1183596 α in ANC's #4, #2, #12, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -158.8630941 -0.158863E+03 0.210E-02 1.46 0.0 T 2 -158.8630886 0.546704E-05 0.259E-02 1.46 1.0 T 3 -158.8630960 -0.735991E-05 0.111E-02 1.46 1.0 T 4 -158.8630961 -0.103050E-06 0.978E-03 1.46 1.0 T 5 -158.8630965 -0.382021E-06 0.190E-03 1.46 5.2 T 6 -158.8630965 -0.608700E-07 0.389E-04 1.46 25.4 T 7 -158.8630965 0.591427E-09 0.396E-04 1.46 25.0 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.047 sec * total energy : -156.7274322 Eh change -0.1162185E-04 Eh gradient norm : 0.0005272 Eh/α predicted -0.4879128E-05 ( -58.02%) displ. norm : 0.1860241 α lambda -0.8106485E-05 maximum displ.: 0.1098454 α in ANC's #4, #2, #6, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -158.8630387 -0.158863E+03 0.192E-02 1.47 0.0 T 2 -158.8630320 0.669949E-05 0.257E-02 1.47 1.0 T 3 -158.8630412 -0.919317E-05 0.961E-03 1.47 1.0 T 4 -158.8630411 0.145256E-06 0.910E-03 1.47 1.1 T 5 -158.8630415 -0.395516E-06 0.223E-03 1.47 4.4 T 6 -158.8630416 -0.849582E-07 0.388E-04 1.47 25.5 T 7 -158.8630416 -0.122344E-08 0.383E-04 1.47 25.9 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.047 sec * total energy : -156.7274419 Eh change -0.9793239E-05 Eh gradient norm : 0.0005022 Eh/α predicted -0.4117312E-05 ( -57.96%) displ. norm : 0.1717149 α lambda -0.7389499E-05 maximum displ.: 0.1028999 α in ANC's #4, #2, #6, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -158.8630677 -0.158863E+03 0.176E-02 1.47 0.0 T 2 -158.8630616 0.612708E-05 0.237E-02 1.47 1.0 T 3 -158.8630700 -0.838915E-05 0.892E-03 1.47 1.1 T 4 -158.8630697 0.213313E-06 0.835E-03 1.47 1.2 T 5 -158.8630702 -0.419522E-06 0.216E-03 1.47 4.6 T 6 -158.8630702 -0.803335E-07 0.377E-04 1.47 26.3 T 7 -158.8630702 -0.149717E-08 0.348E-04 1.47 28.4 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.047 sec * total energy : -156.7274514 Eh change -0.9446897E-05 Eh gradient norm : 0.0004113 Eh/α predicted -0.3747930E-05 ( -60.33%) displ. norm : 0.2011837 α lambda -0.9115939E-05 maximum displ.: 0.1221360 α in ANC's #2, #4, #6, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -158.8630354 -0.158863E+03 0.204E-02 1.47 0.0 T 2 -158.8630294 0.605683E-05 0.250E-02 1.47 1.0 T 3 -158.8630375 -0.812940E-05 0.110E-02 1.47 1.0 T 4 -158.8630375 0.351036E-07 0.957E-03 1.47 1.0 T 5 -158.8630380 -0.522110E-06 0.219E-03 1.47 4.5 T 6 -158.8630381 -0.882532E-07 0.404E-04 1.47 24.5 T 7 -158.8630381 -0.170814E-08 0.392E-04 1.47 25.3 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.047 sec * total energy : -156.7274634 Eh change -0.1200394E-04 Eh gradient norm : 0.0004107 Eh/α predicted -0.4642194E-05 ( -61.33%) displ. norm : 0.2890495 α lambda -0.1346185E-04 maximum displ.: 0.1767019 α in ANC's #2, #4, #6, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -158.8629395 -0.158863E+03 0.295E-02 1.47 0.0 T 2 -158.8629317 0.776132E-05 0.321E-02 1.47 1.0 T 3 -158.8629414 -0.970702E-05 0.172E-02 1.47 1.0 T 4 -158.8629423 -0.840180E-06 0.131E-02 1.47 1.0 T 5 -158.8629431 -0.799988E-06 0.253E-03 1.47 3.9 T 6 -158.8629432 -0.125577E-06 0.512E-04 1.47 19.3 T 7 -158.8629432 0.184372E-09 0.524E-04 1.47 18.9 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.046 sec * total energy : -156.7274812 Eh change -0.1783064E-04 Eh gradient norm : 0.0005262 Eh/α predicted -0.6983014E-05 ( -60.84%) displ. norm : 0.4682403 α lambda -0.2120640E-04 maximum displ.: 0.2881329 α in ANC's #2, #4, #6, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -158.8623457 -0.158862E+03 0.475E-02 1.47 0.0 T 2 -158.8623325 0.132172E-04 0.480E-02 1.47 1.0 T 3 -158.8623475 -0.150612E-04 0.289E-02 1.47 1.0 T 4 -158.8623508 -0.322483E-05 0.194E-02 1.47 1.0 T 5 -158.8623525 -0.175359E-05 0.317E-03 1.47 3.1 T 6 -158.8623527 -0.206879E-06 0.795E-04 1.47 12.5 T 7 -158.8623527 0.133021E-07 0.759E-04 1.47 13.0 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.046 sec * total energy : -156.7275084 Eh change -0.2719078E-04 Eh gradient norm : 0.0008020 Eh/α predicted -0.1163894E-04 ( -57.20%) displ. norm : 0.5603391 α lambda -0.2431046E-04 maximum displ.: 0.3465051 α in ANC's #2, #4, #6, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -158.8615193 -0.158862E+03 0.569E-02 1.47 0.0 T 2 -158.8615072 0.120336E-04 0.545E-02 1.47 1.0 T 3 -158.8615200 -0.127874E-04 0.349E-02 1.47 1.0 T 4 -158.8615240 -0.401226E-05 0.211E-02 1.47 1.0 T 5 -158.8615266 -0.257781E-05 0.299E-03 1.47 3.3 T 6 -158.8615268 -0.188791E-06 0.911E-04 1.47 10.9 T 7 -158.8615268 0.321384E-07 0.896E-04 1.47 11.1 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.048 sec * total energy : -156.7275369 Eh change -0.2852060E-04 Eh gradient norm : 0.0011265 Eh/α predicted -0.1385488E-04 ( -51.42%) displ. norm : 0.4136633 α lambda -0.2042590E-04 maximum displ.: 0.2585427 α in ANC's #2, #4, #6, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -158.8619629 -0.158862E+03 0.418E-02 1.47 0.0 T 2 -158.8619587 0.423171E-05 0.393E-02 1.47 1.0 T 3 -158.8619636 -0.487145E-05 0.247E-02 1.47 1.0 T 4 -158.8619646 -0.100475E-05 0.139E-02 1.47 1.0 T 5 -158.8619662 -0.158984E-05 0.141E-03 1.47 7.0 T 6 -158.8619662 -0.517310E-07 0.749E-04 1.47 13.2 T 7 -158.8619662 0.249898E-08 0.766E-04 1.47 12.9 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.046 sec * total energy : -156.7275609 Eh change -0.2398723E-04 Eh gradient norm : 0.0009334 Eh/α predicted -0.1099018E-04 ( -54.18%) displ. norm : 0.3463210 α lambda -0.2079537E-04 maximum displ.: 0.2204071 α in ANC's #2, #4, #6, ... * RMSD in coord.: 0.4497864 α energy gain -0.3293230E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0009573625223847E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010095 0.010143 0.010236 0.010378 0.010464 0.010545 0.010633 0.010888 0.010946 0.011313 0.011366 Highest eigenvalues 2.168094 2.177705 2.180094 2.232988 2.233288 2.236005 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -158.8627110 -0.158863E+03 0.367E-02 1.47 0.0 T 2 -158.8627087 0.227107E-05 0.337E-02 1.47 1.0 T 3 -158.8627115 -0.282235E-05 0.214E-02 1.47 1.0 T 4 -158.8627120 -0.436629E-06 0.114E-02 1.47 1.0 T 5 -158.8627131 -0.117000E-05 0.120E-03 1.47 8.3 T 6 -158.8627132 -0.391176E-07 0.745E-04 1.47 13.3 T 7 -158.8627132 -0.258157E-08 0.653E-04 1.47 15.2 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.047 sec * total energy : -156.7275837 Eh change -0.2272217E-04 Eh gradient norm : 0.0006172 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0298794 α lambda -0.4328782E-06 maximum displ.: 0.0126391 α in ANC's #19, #2, #15, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -158.8628446 -0.158863E+03 0.565E-03 1.47 0.0 T 2 -158.8628446 0.172702E-07 0.381E-03 1.47 2.6 T 3 -158.8628444 0.259331E-06 0.527E-03 1.47 1.9 T 4 -158.8628447 -0.310527E-06 0.113E-03 1.47 8.7 T 5 -158.8628447 -0.159778E-07 0.296E-04 1.47 33.4 T 6 -158.8628447 -0.104495E-08 0.111E-04 1.47 89.5 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.047 sec * total energy : -156.7275909 Eh change -0.7257946E-05 Eh gradient norm : 0.0003656 Eh/α predicted -0.2860323E-05 ( -60.59%) displ. norm : 0.1454785 α lambda -0.2164243E-04 maximum displ.: 0.0605125 α in ANC's #19, #2, #13, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -158.8631008 -0.158863E+03 0.244E-02 1.47 0.0 T 2 -158.8631005 0.307640E-06 0.155E-02 1.47 1.0 T 3 -158.8630907 0.978659E-05 0.255E-02 1.47 1.0 T 4 -158.8631012 -0.104456E-04 0.287E-03 1.47 3.5 T 5 -158.8631016 -0.387198E-06 0.904E-04 1.47 11.0 T 6 -158.8631016 -0.171003E-07 0.571E-04 1.47 17.3 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.046 sec * total energy : -156.7276065 Eh change -0.1559987E-04 Eh gradient norm : 0.0018706 Eh/α predicted -0.1094222E-04 ( -29.86%) displ. norm : 0.1833240 α lambda -0.2720354E-04 maximum displ.: 0.0783074 α in ANC's #2, #19, #15, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -158.8630087 -0.158863E+03 0.350E-02 1.47 0.0 T 2 -158.8630088 -0.167511E-07 0.293E-02 1.47 1.0 T 3 -158.8630101 -0.138038E-05 0.226E-02 1.47 1.0 T 4 -158.8630111 -0.922220E-06 0.816E-03 1.47 1.2 T 5 -158.8630117 -0.627671E-06 0.369E-03 1.47 2.7 T 6 -158.8630118 -0.977116E-07 0.691E-04 1.47 14.3 T 7 -158.8630118 -0.406430E-09 0.595E-04 1.47 16.6 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.047 sec * total energy : -156.7275898 Eh change 0.1673785E-04 Eh gradient norm : 0.0033236 Eh/α predicted -0.1380723E-04 (-182.49%) displ. norm : 0.0562927 α lambda -0.3708676E-04 maximum displ.: 0.0268449 α in ANC's #19, #15, #2, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -158.8631224 -0.158863E+03 0.130E-02 1.47 0.0 T 2 -158.8631217 0.667282E-06 0.116E-02 1.47 1.0 T 3 -158.8631224 -0.653039E-06 0.923E-03 1.47 1.1 T 4 -158.8631230 -0.583611E-06 0.463E-03 1.47 2.1 T 5 -158.8631231 -0.141631E-06 0.125E-03 1.47 7.9 T 6 -158.8631231 -0.164903E-07 0.333E-04 1.47 29.8 T 7 -158.8631231 -0.452616E-09 0.277E-04 1.47 35.7 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.046 sec * total energy : -156.7276155 Eh change -0.2568946E-04 Eh gradient norm : 0.0013803 Eh/α predicted -0.1860288E-04 ( -27.59%) displ. norm : 0.0438243 α lambda -0.1183748E-04 maximum displ.: 0.0258298 α in ANC's #19, #15, #16, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -158.8630783 -0.158863E+03 0.119E-02 1.47 0.0 T 2 -158.8630770 0.129088E-05 0.112E-02 1.46 1.0 T 3 -158.8630783 -0.133422E-05 0.876E-03 1.47 1.1 T 4 -158.8630790 -0.617350E-06 0.411E-03 1.47 2.4 T 5 -158.8630792 -0.254724E-06 0.122E-03 1.47 8.1 T 6 -158.8630793 -0.489397E-07 0.398E-04 1.47 24.9 T 7 -158.8630793 -0.159386E-08 0.252E-04 1.47 39.3 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.047 sec * total energy : -156.7276227 Eh change -0.7272136E-05 Eh gradient norm : 0.0007068 Eh/α predicted -0.5926330E-05 ( -18.51%) displ. norm : 0.0334064 α lambda -0.2972996E-05 maximum displ.: 0.0200231 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -158.8630665 -0.158863E+03 0.426E-03 1.47 0.0 T 2 -158.8630664 0.117358E-06 0.444E-03 1.47 2.2 T 3 -158.8630666 -0.158180E-06 0.229E-03 1.47 4.3 T 4 -158.8630666 -0.182116E-07 0.173E-03 1.47 5.7 T 5 -158.8630666 -0.131175E-07 0.373E-04 1.47 26.5 T 6 -158.8630666 -0.214433E-08 0.106E-04 1.47 93.6 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.046 sec * total energy : -156.7276267 Eh change -0.3982074E-05 Eh gradient norm : 0.0003737 Eh/α predicted -0.1489900E-05 ( -62.58%) displ. norm : 0.0806539 α lambda -0.6575629E-05 maximum displ.: 0.0482081 α in ANC's #2, #1, #4, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 73 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0202695 Eh -12.7193 kcal/mol total RMSD : 0.9364761 a0 0.4956 Å total power (kW/mol): -0.7290089 (step) -5.5336 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 9.617 sec optimizer setup ... 0 min, 0.001 sec ( 0.009%) model hessian ... 0 min, 0.347 sec ( 3.604%) ANC generation ... 0 min, 0.028 sec ( 0.294%) coordinate transformation ... 0 min, 0.006 sec ( 0.060%) single point calculation ... 0 min, 9.157 sec ( 95.211%) optimization log ... 0 min, 0.025 sec ( 0.264%) hessian update ... 0 min, 0.004 sec ( 0.046%) rational function ... 0 min, 0.017 sec ( 0.177%) ================ final structure: ================ 102 xtb: 6.5.1 (b24c23e) N -3.27528917659149 1.00065911017313 4.77540658621079 Mo -4.16805890940049 2.49549590043491 5.64973191299292 N -5.23174006601834 1.73630093744373 7.05284051139619 C -4.67159434896694 1.36383144331714 8.34006595772647 C -3.20900794453860 1.01346696081227 8.08866239196239 N -2.68214713426028 1.99637302930489 7.13186179345281 C -1.53448359623243 1.44663766207272 6.40042975031638 C -2.05395949050755 0.46520078763642 5.35397783792204 C -2.31543048879406 3.22056818419713 7.84851393095494 C -2.19988904956116 4.35518508261626 6.84291708209570 N -3.21257309215311 4.20109939173848 5.80423055989175 H -1.27454810290770 0.32667141381190 4.59345399149511 H -2.25119045036900 -0.52655254450018 5.79542690091040 H -1.02289937755769 2.26822021303215 5.88718335014082 H -0.82366799706478 0.96040086190719 7.08130800791962 H -2.32988769269629 5.31270415136857 7.36963003632787 H -1.19562925103969 4.38202575420847 6.38532539933722 H -3.11907429442710 3.45694517030557 8.55369966398184 H -1.38085807289049 3.09096380984460 8.41047201978509 H -5.18777355392963 0.48804222025525 8.75510672214384 H -4.77431577139818 2.17867878291026 9.07426825494426 H -3.16711468100414 0.01893233613641 7.63556755924519 H -2.62106730974361 1.00381788851693 9.01468877313342 C -3.86566723108326 0.07210506192547 3.82848712882984 C -3.03670721111906 -0.25200408888198 2.57041950015631 C -3.07150695950578 0.85954125025262 1.52562459098559 O -4.32635417621125 0.76108831197992 0.85508739097564 C -4.60035882949709 1.46036004037366 -0.25123636793178 C -5.77876555420317 1.12945949573162 -0.90275254139898 C -6.15907284152792 1.81208154939758 -2.05574304796035 N -5.46388523576647 2.77520797359324 -2.60252781521210 C -4.30298170132847 3.11626807650715 -2.01395255176049 C -3.52245611238891 4.13722066103423 -2.60022132979298 C -2.33823592923675 4.49295160495360 -2.01628889206604 C -1.94734330399252 3.82767911924981 -0.84302133315853 N -2.64076465333526 2.87986642378891 -0.27282330876927 C -3.80824547804640 2.49799859074274 -0.82858760890335 C -3.23795908260755 5.46599192762243 5.07623398110236 C -4.08218600641832 5.47682565261638 3.81026317223316 C -3.47795185246100 4.57512116391029 2.73214512890421 O -4.46286167440578 4.20510869918974 1.77803309340679 C -4.81420929401095 5.04999117271694 0.79217641805457 C -4.10217084397281 6.13629185815840 0.33363111314641 C -4.58698124791187 6.84599577009821 -0.77555179775994 N -5.68742494736583 6.57011743248529 -1.41702940198545 C -6.43565417500174 5.54248586354792 -0.96847043743705 C -7.65870080251883 5.23110500143558 -1.59870151535827 C -8.42260365659958 4.21328958411022 -1.09326826556239 C -7.96329336895984 3.51853725572426 0.03636342615587 N -6.82650235699918 3.76343214981938 0.63442034642892 C -6.05396320391529 4.75273262707743 0.14548579435505 C -6.67397259801661 1.59755977381114 6.99858611088123 C -7.39319374525721 2.94112691932583 7.21900204805011 C -8.86477402816249 2.84039962147214 6.82356191811381 O -8.89730955454999 2.40316573663236 5.46917853834276 C -10.04164737308461 1.96843901797458 4.92840057874371 C -11.30609450932426 2.10022011365944 5.46288371387355 C -12.40192519675728 1.58496740263277 4.75319074108986 N -12.32457932687413 0.96318067393902 3.60933307857540 C -11.10251105038825 0.79923252165951 3.06392781709276 C -10.96550516895922 0.10642716197605 1.84140944398006 C -9.71339258961651 -0.07265756212948 1.31518431656503 C -8.60782945994151 0.44815678885833 2.00653392592705 N -8.69800463762446 1.10346949379110 3.13583989109163 C -9.91887529985243 1.28637226325588 3.67670689541273 H -4.06250429363161 -0.87970261224423 4.34916258455832 H -4.82560758345300 0.48206398215798 3.50188878815547 H -2.00032850752327 -0.45899250841731 2.82899253772589 H -3.45291953880050 -1.15100665151610 2.11413328561873 H -2.26080619150023 0.73645712662181 0.80123454980560 H -2.97793130246666 1.84514100194277 1.99044131919930 H -6.39095849034977 0.33621736067290 -0.50658247172808 H -7.07975877958610 1.55399947259099 -2.56281554665733 H -3.89027802282864 4.60456613225920 -3.50043612278303 H -1.71171652588256 5.26251418674957 -2.43811353358280 H -1.01773918091349 4.08061602827963 -0.34954388076407 H -2.20634978952706 5.74094421621329 4.79980379944214 H -3.61853944708283 6.25468684167119 5.74516187068912 H -4.15467696155911 6.50222930387856 3.44274682638599 H -5.09142890161914 5.12606502974544 4.04052088228577 H -3.17359040515096 3.62459283553055 3.19569198992218 H -2.61170768839363 5.03706198657184 2.25100828160568 H -3.17601618900514 6.44880495331558 0.78602606991831 H -4.02471412213577 7.68847677730489 -1.15634230196127 H -7.96003708081866 5.80987547772144 -2.45753965846438 H -9.36609069783604 3.94420497379431 -1.54060033901742 H -8.55490886438647 2.72429658711017 0.47357654236072 H -7.02182719998252 0.87624398105088 7.74899201307634 H -6.95498776801472 1.21985525163586 6.00895351935375 H -6.89961812431410 3.69305257542502 6.59043375260377 H -7.33057501014009 3.24828795732726 8.26337242285027 H -9.35826636760199 3.81456889720714 6.91897746933699 H -9.38285729867829 2.11134128950620 7.45807493092660 H -11.47427084946133 2.59612950393421 6.40421471603570 H -13.39943519656756 1.69239130025541 5.15864999929171 H -11.85477806359633 -0.26854397021935 1.35932071459294 H -9.56717239183021 -0.60295909350923 0.38754085993870 H -7.60457488960608 0.32478384374765 1.61964316827221 N -5.42228197105233 2.73804469802891 4.47489887285390 N -6.40018574214149 2.86598678582777 3.63606438558909 H -7.17684963198066 2.18720934025170 3.65441194872510 H -6.20910380975330 3.26061943397410 2.71073787213498 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9483 N1-C8=1.4537 N1-C24=1.4517 Mo2-N1=1.9483 Mo2-N3=1.9174 Mo2-N6=2.1573 Mo2-N11=1.9611 Mo2-N99=1.7356 N3-Mo2=1.9174 N3-C4=1.4524 N3-C52=1.4499 C4-N3=1.4524 C4-C5=1.5248 C4-H20=1.0980 C4-H21=1.1016 C5-C4=1.5248 C5-N6=1.4694 C5-H22=1.0937 C5-H23=1.0969 N6-Mo2=2.1573 N6-C5=1.4694 N6-C7=1.4678 N6-C9=1.4652 C7-N6=1.4678 C7-C8=1.5258 C7-H14=1.0955 C7-H15=1.0979 C8-N1=1.4537 C8-C7=1.5258 C8-H12=1.0978 C8-H13=1.1033 C9-N6=1.4652 C9-C10=1.5205 C9-H18=1.0950 C9-H19=1.0982 C10-C9=1.5205 C10-N11=1.4588 C10-H16=1.1005 C10-H17=1.1039 N11-Mo2=1.9611 N11-C10=1.4588 N11-C38=1.4596 H12-C8=1.0978 H13-C8=1.1033 H14-C7=1.0955 H15-C7=1.0979 H16-C10=1.1005 H17-C10=1.1039 H18-C9=1.0950 H19-C9=1.0982 H20-C4=1.0980 H21-C4=1.1016 H22-C5=1.0937 H23-C5=1.0969 C24-N1=1.4517 C24-C25=1.5411 C24-H66=1.1026 C24-H67=1.0937 C25-C24=1.5411 C25-C26=1.5259 C25-H68=1.0880 C25-H69=1.0907 C26-C25=1.5259 C26-O27=1.4262 C26-H70=1.0941 C26-H71=1.0937 O27-C26=1.4262 O27-C28=1.3372 C28-O27=1.3372 C28-C29=1.3866 C28-C37=1.4274 C29-C28=1.3866 C29-C30=1.3928 C29-H72=1.0775 C30-C29=1.3928 C30-N31=1.3076 C30-H73=1.0823 N31-C30=1.3076 N31-C32=1.3455 C32-N31=1.3455 C32-C33=1.4125 C32-C37=1.4255 C33-C32=1.4125 C33-C34=1.3674 C33-H74=1.0789 C34-C33=1.3674 C34-C35=1.4043 C34-H75=1.0783 C35-C34=1.4043 C35-N36=1.3055 C35-H76=1.0824 N36-C35=1.3055 N36-C37=1.3482 C37-C28=1.4274 C37-C32=1.4255 C37-N36=1.3482 C38-N11=1.4596 C38-C39=1.5217 C38-H77=1.1028 C38-H78=1.1020 C39-C38=1.5217 C39-C40=1.5299 C39-H79=1.0917 C39-H80=1.0930 C40-C39=1.5299 C40-O41=1.4203 C40-H81=1.1005 C40-H82=1.0933 O41-C40=1.4203 O41-C42=1.3451 C42-O41=1.3451 C42-C43=1.3774 C42-C51=1.4295 C43-C42=1.3774 C43-C44=1.4032 C43-H83=1.0771 C44-C43=1.4032 C44-N45=1.3033 C44-H84=1.0821 N45-C44=1.3033 N45-C46=1.3480 C46-N45=1.3480 C46-C47=1.4107 C46-C51=1.4178 C47-C46=1.4107 C47-C48=1.3693 C47-H85=1.0786 C48-C47=1.3693 C48-C49=1.4035 C48-H86=1.0783 C49-C48=1.4035 C49-N50=1.3076 C49-H87=1.0826 N50-C49=1.3076 N50-C51=1.3471 C51-C42=1.4295 C51-C46=1.4178 C51-N50=1.3471 C52-N3=1.4499 C52-C53=1.5398 C52-H88=1.0975 C52-H89=1.0959 C53-C52=1.5398 C53-C54=1.5271 C53-H90=1.0973 C53-H91=1.0904 C54-C53=1.5271 C54-O55=1.4236 C54-H92=1.0962 C54-H93=1.0966 O55-C54=1.4236 O55-C56=1.3383 C56-O55=1.3383 C56-C57=1.3791 C56-C65=1.4307 C57-C56=1.3791 C57-C58=1.4036 C57-H94=1.0772 C58-C57=1.4036 C58-N59=1.3042 C58-H95=1.0821 N59-C58=1.3042 N59-C60=1.3483 C60-N59=1.3483 C60-C61=1.4118 C60-C65=1.4191 C61-C60=1.4118 C61-C62=1.3700 C61-H96=1.0788 C62-C61=1.3700 C62-C63=1.4041 C62-H97=1.0785 C63-C62=1.4041 C63-N64=1.3088 C63-H98=1.0823 N64-C63=1.3088 N64-C65=1.3478 C65-C56=1.4307 C65-C60=1.4191 C65-N64=1.3478 H66-C24=1.1026 H67-C24=1.0937 H68-C25=1.0880 H69-C25=1.0907 H70-C26=1.0941 H71-C26=1.0937 H72-C29=1.0775 H73-C30=1.0823 H74-C33=1.0789 H75-C34=1.0783 H76-C35=1.0824 H77-C38=1.1028 H78-C38=1.1020 H79-C39=1.0917 H80-C39=1.0930 H81-C40=1.1005 H82-C40=1.0933 H83-C43=1.0771 H84-C44=1.0821 H85-C47=1.0786 H86-C48=1.0783 H87-C49=1.0826 H88-C52=1.0975 H89-C52=1.0959 H90-C53=1.0973 H91-C53=1.0904 H92-C54=1.0962 H93-C54=1.0966 H94-C57=1.0772 H95-C58=1.0821 H96-C61=1.0788 H97-C62=1.0785 H98-C63=1.0823 N99-Mo2=1.7356 N99-N100=1.2947 N100-N99=1.2947 N100-H101=1.0316 N100-H102=1.0240 H101-N100=1.0316 H102-N100=1.0240 C H Rav=1.0911 sigma=0.0087 Rmin=1.0771 Rmax=1.1039 45 C C Rav=1.4401 sigma=0.0604 Rmin=1.3674 Rmax=1.5411 30 N H Rav=1.0278 sigma=0.0038 Rmin=1.0240 Rmax=1.0316 2 N C Rav=1.3834 sigma=0.0673 Rmin=1.3033 Rmax=1.4694 21 N N Rav=1.2947 sigma=0.0000 Rmin=1.2947 Rmax=1.2947 1 O C Rav=1.3818 sigma=0.0417 Rmin=1.3372 Rmax=1.4262 6 Mo N Rav=1.9439 sigma=0.1341 Rmin=1.7356 Rmax=2.1573 5 selected bond angles (degree) -------------------- C8-N1-Mo2=119.27 C24-N1-Mo2=126.66 C24-N1-C8=111.45 N3-Mo2-N1=106.19 N6-Mo2-N1= 79.35 N6-Mo2-N3= 77.75 N11-Mo2-N1=118.64 N11-Mo2-N3=123.85 N11-Mo2-N6= 79.13 N99-Mo2-N1= 97.74 N99-Mo2-N3= 98.61 N99-Mo2-N6=174.37 N99-Mo2-N11=106.49 C4-N3-Mo2=122.42 C52-N3-Mo2=124.22 C52-N3-C4=113.09 C5-C4-N3=106.42 H20-C4-N3=110.99 H20-C4-C5=109.27 H21-C4-N3=111.41 H21-C4-C5=111.67 H21-C4-H20=107.11 N6-C5-C4=107.31 H22-C5-C4=108.30 H22-C5-N6=108.95 H23-C5-C4=112.14 H23-C5-N6=111.31 H23-C5-H22=108.74 C5-N6-Mo2=110.80 C7-N6-Mo2=106.43 C7-N6-C5=110.75 C9-N6-Mo2=108.37 C9-N6-C5=109.28 C9-N6-C7=111.16 C8-C7-N6=108.45 H14-C7-N6=108.53 H14-C7-C8=108.67 H15-C7-N6=111.29 H15-C7-C8=111.16 H15-C7-H14=108.68 C7-C8-N1=108.79 H12-C8-N1=111.55 H12-C8-C7=108.34 H13-C8-N1=109.89 H13-C8-C7=111.38 H13-C8-H12=106.90 C10-C9-N6=108.60 H18-C9-N6=108.16 H18-C9-C10=108.70 H19-C9-N6=111.39 H19-C9-C10=111.21 H19-C9-H18=108.69 N11-C10-C9=109.84 H16-C10-C9=108.89 H16-C10-N11=110.53 H17-C10-C9=111.19 H17-C10-N11=109.81 H17-C10-H16=106.54 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=277.36 N3-Mo2-N1-C24= 77.40 N6-Mo2-N1-C8=351.13 N6-Mo2-N1-C24=151.17 N11-Mo2-N1-C8= 62.39 N11-Mo2-N1-C24=222.43 N99-Mo2-N1-C8=176.01 N99-Mo2-N1-C24=336.05 C4-N3-Mo2-N1= 81.11 C4-N3-Mo2-N6= 6.18 C4-N3-Mo2-N11=298.39 C4-N3-Mo2-N99=181.82 C52-N3-Mo2-N1=254.75 C52-N3-Mo2-N6=179.82 C52-N3-Mo2-N11=112.03 C52-N3-Mo2-N99=355.46 C5-C4-N3-Mo2=331.77 C5-C4-N3-C52=157.48 H20-C4-N3-Mo2=212.98 H20-C4-N3-C52= 38.69 H21-C4-N3-Mo2= 93.71 H21-C4-N3-C52=279.42 N6-C5-C4-N3= 40.68 N6-C5-C4-H20=160.59 N6-C5-C4-H21=278.90 H22-C5-C4-N3=283.20 H22-C5-C4-H20= 43.11 H22-C5-C4-H21=161.42 H23-C5-C4-N3=163.21 H23-C5-C4-H20=283.12 H23-C5-C4-H21= 41.43 C5-N6-Mo2-N1=269.44 C5-N6-Mo2-N3= 18.78 C5-N6-Mo2-N11=147.25 C5-N6-Mo2-N99=328.66 C7-N6-Mo2-N1= 29.92 C7-N6-Mo2-N3=139.26 C7-N6-Mo2-N11=267.73 C7-N6-Mo2-N99= 89.13 C9-N6-Mo2-N1=149.56 C9-N6-Mo2-N3=258.89 C9-N6-Mo2-N11= 27.36 C9-N6-Mo2-N99=208.77 Mo2-N6-C5-C4=322.31 Mo2-N6-C5-H22= 79.36 Mo2-N6-C5-H23=199.26 C7-N6-C5-C4=204.44 C7-N6-C5-H22=321.49 C7-N6-C5-H23= 81.39 C9-N6-C5-C4= 81.65 C9-N6-C5-H22=198.70 C9-N6-C5-H23=318.60 C8-C7-N6-Mo2=315.27 C8-C7-N6-C5= 75.78 C8-C7-N6-C9=197.47 H14-C7-N6-Mo2= 73.15 H14-C7-N6-C5=193.66 H14-C7-N6-C9=315.35 H15-C7-N6-Mo2=192.70 H15-C7-N6-C5=313.21 H15-C7-N6-C9= 74.90 C7-C8-N1-Mo2=346.43 C7-C8-N1-C24=183.54 H12-C8-N1-Mo2=226.99 H12-C8-N1-C24= 64.10 H13-C8-N1-Mo2=108.62 H13-C8-N1-C24=305.73 N1-C8-C7-N6= 38.94 N1-C8-C7-H14=281.15 N1-C8-C7-H15=161.59 H12-C8-C7-N6=160.37 H12-C8-C7-H14= 42.58 H12-C8-C7-H15=283.02 H13-C8-C7-N6=277.67 H13-C8-C7-H14=159.88 H13-C8-C7-H15= 40.32 C10-C9-N6-Mo2=318.65 C10-C9-N6-C5=197.81 C10-C9-N6-C7= 75.27 H18-C9-N6-Mo2= 76.45 H18-C9-N6-C5=315.62 H18-C9-N6-C7=193.08 H19-C9-N6-Mo2=195.84 H19-C9-N6-C5= 75.00 H19-C9-N6-C7=312.47 N11-C10-C9-N6= 36.30 N11-C10-C9-H18=278.84 N11-C10-C9-H19=159.21 H16-C10-C9-N6=157.46 H16-C10-C9-H18= 40.00 H16-C10-C9-H19=280.37 H17-C10-C9-N6=274.55 H17-C10-C9-H18=157.09 H17-C10-C9-H19= 37.46 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 273 : : # atomic orbitals 272 : : # shells 158 : : # electrons 286 : : 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 -158.8630666 -0.158863E+03 0.853E-05 1.47 0.0 T 2 -158.8630666 0.194746E-09 0.165E-04 1.47 60.1 T 3 -158.8630666 -0.279357E-09 0.194E-05 1.47 511.3 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7672687 -20.8784 ... ... ... ... 137 2.0000 -0.4088591 -11.1256 138 2.0000 -0.4019788 -10.9384 139 2.0000 -0.3962308 -10.7820 140 2.0000 -0.3941917 -10.7265 141 2.0000 -0.3899890 -10.6121 142 2.0000 -0.3833066 -10.4303 143 2.0000 -0.3732464 -10.1566 (HOMO) 144 -0.3194003 -8.6913 (LUMO) 145 -0.3181312 -8.6568 146 -0.3113648 -8.4727 147 -0.2872573 -7.8167 148 -0.2807434 -7.6394 ... ... ... 272 1.6997654 46.2530 ------------------------------------------------------------- HL-Gap 0.0538461 Eh 1.4652 eV Fermi-level -0.3464444 Eh -9.4272 eV SCC (total) 0 d, 0 h, 0 min, 0.092 sec SCC setup ... 0 min, 0.002 sec ( 2.246%) Dispersion ... 0 min, 0.002 sec ( 1.812%) classical contributions ... 0 min, 0.000 sec ( 0.210%) integral evaluation ... 0 min, 0.010 sec ( 10.963%) iterations ... 0 min, 0.030 sec ( 32.599%) molecular gradient ... 0 min, 0.047 sec ( 50.891%) printout ... 0 min, 0.001 sec ( 1.241%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -156.727626714479 Eh :: :: total w/o Gsasa/hb -156.684326861432 Eh :: :: gradient norm 0.000373696045 Eh/a0 :: :: HOMO-LUMO gap 1.465226811953 eV :: ::.................................................:: :: SCC energy -158.863066592816 Eh :: :: -> isotropic ES 0.199002078239 Eh :: :: -> anisotropic ES 0.002985413011 Eh :: :: -> anisotropic XC 0.106986971221 Eh :: :: -> dispersion -0.153484093493 Eh :: :: -> Gsolv -0.092736316247 Eh :: :: -> Gelec -0.049436463200 Eh :: :: -> Gsasa -0.047823732919 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.127553151226 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00037 estimated CPU time 33.61 min estimated wall time 4.20 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 8.13 9.76 16.47 20.37 25.36 28.39 eigval : 31.44 36.38 39.08 48.79 53.75 58.12 eigval : 61.56 71.24 74.21 81.34 89.12 94.99 eigval : 108.67 116.31 118.81 122.44 134.97 143.52 eigval : 148.54 155.56 166.50 167.79 172.47 177.56 eigval : 180.27 192.83 194.93 206.14 216.26 220.62 eigval : 231.14 235.96 241.74 244.03 248.23 256.45 eigval : 264.04 275.15 286.02 288.70 292.90 300.25 eigval : 304.08 333.02 349.01 361.65 368.06 372.32 eigval : 382.05 392.70 395.20 397.88 409.41 413.99 eigval : 422.67 431.38 432.03 433.52 436.51 440.92 eigval : 454.33 458.45 465.41 473.38 485.79 487.96 eigval : 495.40 509.32 513.54 517.13 523.65 543.21 eigval : 551.76 554.49 564.77 568.94 569.36 572.43 eigval : 588.30 595.43 599.05 615.15 620.91 621.62 eigval : 623.03 640.98 648.08 663.67 718.20 734.11 eigval : 749.89 749.99 750.47 764.18 789.70 790.59 eigval : 791.08 791.89 795.69 802.32 810.59 810.85 eigval : 811.38 822.81 823.94 827.51 839.88 865.16 eigval : 868.26 876.30 880.70 885.66 902.80 904.07 eigval : 905.76 907.12 907.69 909.84 916.29 916.81 eigval : 918.64 922.87 925.07 926.62 930.61 941.21 eigval : 950.30 979.11 985.96 990.85 1000.95 1006.25 eigval : 1031.71 1036.42 1043.81 1049.75 1065.92 1068.32 eigval : 1071.67 1073.86 1076.50 1077.13 1078.83 1082.81 eigval : 1088.08 1090.36 1098.10 1098.76 1100.14 1104.65 eigval : 1110.70 1113.57 1115.83 1118.04 1121.41 1123.50 eigval : 1128.56 1133.64 1137.43 1137.55 1143.90 1144.38 eigval : 1145.19 1150.04 1179.31 1182.27 1185.78 1186.59 eigval : 1202.97 1207.51 1209.12 1215.25 1217.62 1219.95 eigval : 1222.43 1224.31 1227.27 1227.42 1233.75 1234.69 eigval : 1240.77 1245.42 1253.40 1257.56 1260.51 1265.31 eigval : 1266.08 1266.47 1285.38 1288.96 1294.83 1307.27 eigval : 1310.99 1312.56 1317.77 1320.72 1323.57 1325.04 eigval : 1327.14 1336.24 1337.30 1337.59 1337.73 1338.48 eigval : 1340.93 1343.84 1345.55 1347.71 1356.34 1357.48 eigval : 1362.55 1378.96 1382.80 1385.17 1389.58 1430.56 eigval : 1437.28 1442.18 1444.01 1445.87 1446.33 1447.18 eigval : 1448.16 1452.77 1454.05 1457.25 1458.36 1458.85 eigval : 1460.93 1466.86 1469.63 1479.71 1481.14 1488.08 eigval : 1489.29 1490.60 1496.78 1509.41 1538.79 1539.50 eigval : 1543.00 1553.79 1568.66 1572.09 1587.63 1589.73 eigval : 1591.16 2817.82 2825.57 2829.23 2833.67 2841.46 eigval : 2857.37 2862.11 2876.83 2899.74 2902.09 2904.42 eigval : 2905.67 2908.78 2914.61 2918.65 2921.70 2924.38 eigval : 2925.21 2938.03 2944.79 2948.22 2950.40 2953.96 eigval : 2956.87 2967.75 2976.79 2988.10 2997.10 3000.77 eigval : 3024.49 3035.85 3055.16 3056.70 3058.63 3059.13 eigval : 3062.80 3064.80 3096.62 3097.81 3097.92 3107.41 eigval : 3108.54 3108.67 3112.50 3115.41 3117.93 3191.56 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7672687 -20.8784 ... ... ... ... 131 2.0000 -0.4345328 -11.8242 132 2.0000 -0.4315150 -11.7421 133 2.0000 -0.4287881 -11.6679 134 2.0000 -0.4263489 -11.6015 135 2.0000 -0.4192107 -11.4073 136 2.0000 -0.4177211 -11.3668 137 2.0000 -0.4088590 -11.1256 138 2.0000 -0.4019787 -10.9384 139 2.0000 -0.3962308 -10.7820 140 2.0000 -0.3941916 -10.7265 141 2.0000 -0.3899890 -10.6121 142 2.0000 -0.3833066 -10.4303 143 2.0000 -0.3732464 -10.1566 (HOMO) 144 -0.3194003 -8.6913 (LUMO) 145 -0.3181311 -8.6568 146 -0.3113648 -8.4727 147 -0.2872572 -7.8167 148 -0.2807434 -7.6394 149 -0.2802819 -7.6269 150 -0.2744038 -7.4669 151 -0.2682537 -7.2996 152 -0.2513335 -6.8391 153 -0.2503833 -6.8133 154 -0.2442986 -6.6477 ... ... ... 272 1.6997654 46.2530 ------------------------------------------------------------- HL-Gap 0.0538461 Eh 1.4652 eV Fermi-level -0.3464444 Eh -9.4272 eV # Z covCN q C6AA α(0) 1 7 N 2.673 -0.243 26.338 7.622 2 42 Mo 5.044 0.460 366.572 39.379 3 7 N 2.679 -0.231 26.060 7.582 4 6 C 3.847 0.004 20.475 6.436 5 6 C 3.839 -0.015 20.816 6.491 6 7 N 3.559 -0.119 23.591 7.214 7 6 C 3.881 -0.015 20.788 6.482 8 6 C 3.861 0.000 20.534 6.444 9 6 C 3.862 -0.013 20.775 6.482 10 6 C 3.874 0.007 20.418 6.425 11 7 N 2.671 -0.254 26.598 7.660 12 1 H 0.924 0.066 2.126 2.280 13 1 H 0.923 0.058 2.222 2.331 14 1 H 0.924 0.086 1.921 2.167 15 1 H 0.924 0.077 2.007 2.216 16 1 H 0.923 0.060 2.200 2.320 17 1 H 0.923 0.051 2.304 2.374 18 1 H 0.924 0.086 1.918 2.166 19 1 H 0.923 0.074 2.038 2.233 20 1 H 0.923 0.065 2.136 2.286 21 1 H 0.923 0.059 2.206 2.323 22 1 H 0.924 0.086 1.915 2.164 23 1 H 0.924 0.076 2.026 2.226 24 6 C 3.799 0.004 20.522 6.450 25 6 C 3.799 -0.083 22.076 6.690 26 6 C 3.686 0.064 19.692 6.353 27 8 O 1.706 -0.248 18.115 5.746 28 6 C 2.856 0.153 24.672 8.141 29 6 C 2.913 -0.084 30.094 8.996 30 6 C 2.906 0.062 26.609 8.458 31 7 N 1.840 -0.278 28.067 7.851 32 6 C 2.977 0.080 26.214 8.398 33 6 C 2.928 -0.027 28.667 8.781 34 6 C 2.910 -0.044 29.090 8.844 35 6 C 2.900 0.056 26.732 8.477 36 7 N 1.836 -0.253 27.437 7.762 37 6 C 2.963 0.054 26.779 8.488 38 6 C 3.789 0.008 20.459 6.442 39 6 C 3.800 -0.082 22.068 6.688 40 6 C 3.690 0.064 19.678 6.349 41 8 O 1.705 -0.256 18.243 5.767 42 6 C 2.863 0.145 24.839 8.169 43 6 C 2.909 -0.093 30.343 9.033 44 6 C 2.908 0.060 26.644 8.464 45 7 N 1.838 -0.255 27.486 7.769 46 6 C 2.976 0.081 26.194 8.395 47 6 C 2.926 -0.019 28.495 8.754 48 6 C 2.911 -0.042 29.031 8.835 49 6 C 2.906 0.063 26.589 8.455 50 7 N 1.838 -0.266 27.751 7.807 51 6 C 2.975 0.067 26.494 8.443 52 6 C 3.829 0.001 20.539 6.448 53 6 C 3.799 -0.077 21.968 6.673 54 6 C 3.691 0.065 19.662 6.345 55 8 O 1.705 -0.249 18.127 5.748 56 6 C 2.864 0.145 24.836 8.169 57 6 C 2.909 -0.089 30.241 9.017 58 6 C 2.907 0.064 26.567 8.452 59 7 N 1.838 -0.254 27.458 7.765 60 6 C 2.974 0.078 26.260 8.406 61 6 C 2.926 -0.021 28.538 8.761 62 6 C 2.910 -0.042 29.035 8.836 63 6 C 2.901 0.058 26.700 8.472 64 7 N 1.837 -0.248 27.320 7.746 65 6 C 2.969 0.059 26.680 8.473 66 1 H 0.923 0.055 2.254 2.348 67 1 H 0.924 0.067 2.115 2.274 68 1 H 0.925 0.075 2.036 2.231 69 1 H 0.924 0.073 2.050 2.239 70 1 H 0.924 0.062 2.174 2.306 71 1 H 0.924 0.068 2.108 2.271 72 1 H 0.926 0.055 2.262 2.352 73 1 H 0.925 0.046 2.365 2.405 74 1 H 0.926 0.063 2.170 2.303 75 1 H 0.926 0.062 2.172 2.304 76 1 H 0.925 0.055 2.257 2.350 77 1 H 0.923 0.050 2.320 2.382 78 1 H 0.923 0.057 2.238 2.340 79 1 H 0.924 0.066 2.131 2.283 80 1 H 0.924 0.075 2.029 2.227 81 1 H 0.923 0.094 1.841 2.122 82 1 H 0.924 0.063 2.163 2.300 83 1 H 0.926 0.064 2.152 2.294 84 1 H 0.925 0.062 2.180 2.309 85 1 H 0.926 0.076 2.016 2.220 86 1 H 0.926 0.065 2.136 2.286 87 1 H 0.925 0.035 2.511 2.478 88 1 H 0.924 0.058 2.219 2.329 89 1 H 0.924 0.072 2.066 2.248 90 1 H 0.924 0.081 1.970 2.195 91 1 H 0.924 0.078 1.997 2.210 92 1 H 0.924 0.062 2.176 2.307 93 1 H 0.924 0.061 2.193 2.316 94 1 H 0.926 0.064 2.148 2.292 95 1 H 0.925 0.059 2.212 2.326 96 1 H 0.926 0.074 2.042 2.235 97 1 H 0.926 0.063 2.166 2.302 98 1 H 0.925 0.046 2.375 2.410 99 7 N 1.837 -0.227 26.799 7.672 100 7 N 2.733 -0.147 24.179 7.303 101 1 H 0.859 0.209 1.060 1.613 102 1 H 0.859 0.208 1.068 1.619 Mol. C6AA /au·bohr⁶ : 125592.018338 Mol. C8AA /au·bohr⁸ : 3329140.131588 Mol. α(0) /au : 557.418424 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 3.367 -- 2 Mo 1.104 24 C 1.003 8 C 0.997 2 42 Mo 7.168 -- 99 N 1.971 3 N 1.153 1 N 1.104 11 N 1.097 6 N 0.405 100 N 0.331 3 7 N 3.392 -- 2 Mo 1.153 52 C 1.000 4 C 0.997 4 6 C 3.983 -- 3 N 0.997 5 C 0.990 20 H 0.957 21 H 0.944 5 6 C 3.966 -- 4 C 0.990 6 N 0.967 23 H 0.963 22 H 0.948 6 7 N 3.456 -- 9 C 0.969 5 C 0.967 7 C 0.966 2 Mo 0.405 7 6 C 3.968 -- 8 C 0.989 6 N 0.966 15 H 0.962 14 H 0.942 8 6 C 3.985 -- 1 N 0.997 7 C 0.989 12 H 0.949 13 H 0.944 9 6 C 3.967 -- 10 C 0.991 6 N 0.969 19 H 0.962 18 H 0.944 10 6 C 3.984 -- 11 N 0.995 9 C 0.991 16 H 0.956 17 H 0.947 11 7 N 3.347 -- 2 Mo 1.097 10 C 0.995 38 C 0.994 12 1 H 0.995 -- 8 C 0.949 13 1 H 0.996 -- 8 C 0.944 14 1 H 0.992 -- 7 C 0.942 15 1 H 0.993 -- 7 C 0.962 16 1 H 0.996 -- 10 C 0.956 17 1 H 0.996 -- 10 C 0.947 18 1 H 0.992 -- 9 C 0.944 19 1 H 0.993 -- 9 C 0.962 20 1 H 0.995 -- 4 C 0.957 21 1 H 0.995 -- 4 C 0.944 22 1 H 0.992 -- 5 C 0.948 23 1 H 0.993 -- 5 C 0.963 24 6 C 3.984 -- 1 N 1.003 25 C 0.989 66 H 0.950 67 H 0.936 25 6 C 3.985 -- 26 C 1.004 24 C 0.989 69 H 0.970 68 H 0.963 26 6 C 3.921 -- 25 C 1.004 70 H 0.965 71 H 0.949 27 O 0.939 27 8 O 2.301 -- 28 C 1.135 26 C 0.939 28 6 C 3.943 -- 29 C 1.413 37 C 1.200 27 O 1.135 29 6 C 3.983 -- 28 C 1.413 30 C 1.363 72 H 0.965 30 6 C 3.980 -- 31 N 1.506 29 C 1.363 73 H 0.962 31 7 N 3.044 -- 30 C 1.506 32 C 1.285 32 6 C 3.981 -- 31 N 1.285 33 C 1.270 37 C 1.231 33 6 C 3.987 -- 34 C 1.555 32 C 1.270 74 H 0.965 36 N 0.106 34 6 C 3.988 -- 33 C 1.555 35 C 1.312 75 H 0.967 35 6 C 3.979 -- 36 N 1.535 34 C 1.312 76 H 0.961 36 7 N 3.058 -- 35 C 1.535 37 C 1.295 33 C 0.106 37 6 C 3.983 -- 36 N 1.295 32 C 1.231 28 C 1.200 38 6 C 3.983 -- 39 C 0.997 11 N 0.994 77 H 0.956 78 H 0.953 39 6 C 3.988 -- 38 C 0.997 40 C 0.992 79 H 0.972 80 H 0.945 40 6 C 3.923 -- 39 C 0.992 82 H 0.964 41 O 0.946 81 H 0.913 41 8 O 2.289 -- 42 C 1.105 40 C 0.946 42 6 C 3.941 -- 43 C 1.454 51 C 1.186 41 O 1.105 43 6 C 3.982 -- 42 C 1.454 44 C 1.324 83 H 0.960 44 6 C 3.977 -- 45 N 1.538 43 C 1.324 84 H 0.961 45 7 N 3.053 -- 44 C 1.538 46 C 1.273 46 6 C 3.982 -- 47 C 1.273 45 N 1.273 51 C 1.245 47 6 C 3.983 -- 48 C 1.548 46 C 1.273 85 H 0.964 50 N 0.107 48 6 C 3.988 -- 47 C 1.548 49 C 1.321 86 H 0.967 49 6 C 3.979 -- 50 N 1.526 48 C 1.321 87 H 0.961 50 7 N 3.064 -- 49 C 1.526 51 C 1.297 47 C 0.107 51 6 C 3.981 -- 50 N 1.297 46 C 1.245 42 C 1.186 52 6 C 3.982 -- 3 N 1.000 53 C 0.982 88 H 0.961 89 H 0.937 53 6 C 3.988 -- 54 C 1.004 52 C 0.982 91 H 0.969 90 H 0.936 54 6 C 3.925 -- 53 C 1.004 93 H 0.965 92 H 0.965 55 O 0.943 55 8 O 2.297 -- 56 C 1.122 54 C 0.943 56 6 C 3.942 -- 57 C 1.447 65 C 1.182 55 O 1.122 57 6 C 3.984 -- 56 C 1.447 58 C 1.327 94 H 0.963 58 6 C 3.976 -- 59 N 1.537 57 C 1.327 95 H 0.961 59 7 N 3.055 -- 58 C 1.537 60 C 1.273 60 6 C 3.983 -- 61 C 1.274 59 N 1.273 65 C 1.246 61 6 C 3.983 -- 62 C 1.548 60 C 1.274 96 H 0.964 64 N 0.106 62 6 C 3.989 -- 61 C 1.548 63 C 1.322 97 H 0.967 63 6 C 3.978 -- 64 N 1.522 62 C 1.322 98 H 0.960 64 7 N 3.100 -- 63 C 1.522 65 C 1.296 61 C 0.106 65 6 C 3.981 -- 64 N 1.296 60 C 1.246 56 C 1.182 66 1 H 0.995 -- 24 C 0.950 67 1 H 0.994 -- 24 C 0.936 68 1 H 0.993 -- 25 C 0.963 69 1 H 0.994 -- 25 C 0.970 70 1 H 0.996 -- 26 C 0.965 71 1 H 0.993 -- 26 C 0.949 72 1 H 0.996 -- 29 C 0.965 73 1 H 0.997 -- 30 C 0.962 74 1 H 0.996 -- 33 C 0.965 75 1 H 0.996 -- 34 C 0.967 76 1 H 0.996 -- 35 C 0.961 77 1 H 0.996 -- 38 C 0.956 78 1 H 0.994 -- 38 C 0.953 79 1 H 0.995 -- 39 C 0.972 80 1 H 0.994 -- 39 C 0.945 81 1 H 0.990 -- 40 C 0.913 82 1 H 0.996 -- 40 C 0.964 83 1 H 0.995 -- 43 C 0.960 84 1 H 0.996 -- 44 C 0.961 85 1 H 0.994 -- 47 C 0.964 86 1 H 0.995 -- 48 C 0.967 87 1 H 0.998 -- 49 C 0.961 88 1 H 0.996 -- 52 C 0.961 89 1 H 0.994 -- 52 C 0.937 90 1 H 0.993 -- 53 C 0.936 91 1 H 0.993 -- 53 C 0.969 92 1 H 0.994 -- 54 C 0.965 93 1 H 0.994 -- 54 C 0.965 94 1 H 0.995 -- 57 C 0.963 95 1 H 0.996 -- 58 C 0.961 96 1 H 0.994 -- 61 C 0.964 97 1 H 0.995 -- 62 C 0.967 98 1 H 0.997 -- 63 C 0.960 99 7 N 3.417 -- 2 Mo 1.971 100 N 1.260 100 7 N 3.410 -- 99 N 1.260 102 H 0.880 101 H 0.858 2 Mo 0.331 101 1 H 0.954 -- 100 N 0.858 102 1 H 0.956 -- 100 N 0.880 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -6.717 4.564 12.716 full: -6.469 4.552 12.820 38.288 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -28.827 -42.820 -83.152 -138.982 86.191 111.979 q+dip: -31.609 -34.999 -85.812 -140.777 87.823 117.421 full: -34.269 -39.245 -83.159 -142.423 90.435 117.428 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 827.8303572 center of mass at/Å : -5.5442339 2.6909022 3.0284070 moments of inertia/u·Å² : 0.8616994E+04 0.1075341E+05 0.1541539E+05 rotational constants/cm⁻¹ : 0.1956324E-02 0.1567655E-02 0.1093559E-02 * 109 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9483378 2 42 Mo 3 7 N 1.9174225 3 7 N 4 6 C 1.4523934 4 6 C 5 6 C 1.5248339 5 6 C 6 7 N 1.4694062 6 7 N 7 6 C 1.4677649 1 7 N 8 6 C 1.4536530 7 6 C 8 6 C 1.5258229 6 7 N 9 6 C 1.4651708 9 6 C 10 6 C 1.5205035 2 42 Mo 11 7 N 1.9610984 (max) 10 6 C 11 7 N 1.4588151 8 6 C 12 1 H 1.0977565 8 6 C 13 1 H 1.1033369 7 6 C 14 1 H 1.0955083 7 6 C 15 1 H 1.0978527 10 6 C 16 1 H 1.1005313 10 6 C 17 1 H 1.1039242 9 6 C 18 1 H 1.0949907 9 6 C 19 1 H 1.0981894 4 6 C 20 1 H 1.0980468 4 6 C 21 1 H 1.1016266 5 6 C 22 1 H 1.0936861 5 6 C 23 1 H 1.0969468 1 7 N 24 6 C 1.4516941 24 6 C 25 6 C 1.5410892 25 6 C 26 6 C 1.5258902 26 6 C 27 8 O 1.4261680 27 8 O 28 6 C 1.3371657 28 6 C 29 6 C 1.3865826 29 6 C 30 6 C 1.3928367 30 6 C 31 7 N 1.3076208 31 7 N 32 6 C 1.3455260 32 6 C 33 6 C 1.4125423 33 6 C 34 6 C 1.3674426 34 6 C 35 6 C 1.4042584 35 6 C 36 7 N 1.3054915 28 6 C 37 6 C 1.4274005 32 6 C 37 6 C 1.4255215 36 7 N 37 6 C 1.3482243 11 7 N 38 6 C 1.4596496 38 6 C 39 6 C 1.5216829 39 6 C 40 6 C 1.5298722 40 6 C 41 8 O 1.4203122 41 8 O 42 6 C 1.3450596 42 6 C 43 6 C 1.3774295 43 6 C 44 6 C 1.4032134 44 6 C 45 7 N 1.3032954 45 7 N 46 6 C 1.3479908 46 6 C 47 6 C 1.4106710 47 6 C 48 6 C 1.3692914 48 6 C 49 6 C 1.4034653 49 6 C 50 7 N 1.3076466 42 6 C 51 6 C 1.4295319 46 6 C 51 6 C 1.4178494 50 7 N 51 6 C 1.3470670 3 7 N 52 6 C 1.4499061 52 6 C 53 6 C 1.5398167 53 6 C 54 6 C 1.5271109 54 6 C 55 8 O 1.4235824 55 8 O 56 6 C 1.3382591 56 6 C 57 6 C 1.3790814 57 6 C 58 6 C 1.4035650 58 6 C 59 7 N 1.3042284 59 7 N 60 6 C 1.3482571 60 6 C 61 6 C 1.4118433 61 6 C 62 6 C 1.3699527 62 6 C 63 6 C 1.4040948 63 6 C 64 7 N 1.3087775 56 6 C 65 6 C 1.4307430 60 6 C 65 6 C 1.4190833 64 7 N 65 6 C 1.3477819 24 6 C 66 1 H 1.1026268 24 6 C 67 1 H 1.0937177 25 6 C 68 1 H 1.0880190 25 6 C 69 1 H 1.0907042 26 6 C 70 1 H 1.0941328 26 6 C 71 1 H 1.0937176 29 6 C 72 1 H 1.0774805 30 6 C 73 1 H 1.0823085 33 6 C 74 1 H 1.0789308 34 6 C 75 1 H 1.0782807 35 6 C 76 1 H 1.0824330 38 6 C 77 1 H 1.1028283 38 6 C 78 1 H 1.1019736 39 6 C 79 1 H 1.0916850 39 6 C 80 1 H 1.0929881 40 6 C 81 1 H 1.1004617 40 6 C 82 1 H 1.0932800 43 6 C 83 1 H 1.0770739 44 6 C 84 1 H 1.0820907 47 6 C 85 1 H 1.0786019 48 6 C 86 1 H 1.0782766 49 6 C 87 1 H 1.0825815 52 6 C 88 1 H 1.0974555 52 6 C 89 1 H 1.0959029 53 6 C 90 1 H 1.0973183 53 6 C 91 1 H 1.0904030 54 6 C 92 1 H 1.0961956 54 6 C 93 1 H 1.0966054 57 6 C 94 1 H 1.0771786 58 6 C 95 1 H 1.0821107 61 6 C 96 1 H 1.0788046 62 6 C 97 1 H 1.0784816 63 6 C 98 1 H 1.0823240 2 42 Mo 99 7 N 1.7355514 99 7 N 100 7 N 1.2947234 100 7 N 101 1 H 1.0316407 100 7 N 102 1 H 1.0239515 (min) * 7 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 45 1.0910971 1.1039242 1.0770739 6 C 6 C 30 1.4401007 1.5410892 1.3674426 1 H 7 N 2 1.0277961 1.0316407 1.0239515 6 C 7 N 21 1.3833505 1.4694062 1.3032954 7 N 7 N 1 1.2947234 1.2947234 1.2947234 6 C 8 O 6 1.3817578 1.4261680 1.3371657 7 N 42 Mo 4 1.8906025 1.9610984 1.7355514 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 8.13 9.76 16.47 20.37 25.36 28.39 eigval : 31.44 36.38 39.08 48.79 53.75 58.12 eigval : 61.56 71.24 74.21 81.34 89.12 94.99 eigval : 108.67 116.31 118.81 122.44 134.97 143.52 eigval : 148.54 155.56 166.50 167.79 172.47 177.56 eigval : 180.27 192.83 194.93 206.14 216.26 220.62 eigval : 231.14 235.96 241.74 244.03 248.23 256.45 eigval : 264.04 275.15 286.02 288.70 292.90 300.25 eigval : 304.08 333.02 349.01 361.65 368.06 372.32 eigval : 382.05 392.70 395.20 397.88 409.41 413.99 eigval : 422.67 431.38 432.03 433.52 436.51 440.92 eigval : 454.33 458.45 465.41 473.38 485.79 487.96 eigval : 495.40 509.32 513.54 517.13 523.65 543.21 eigval : 551.76 554.49 564.77 568.94 569.36 572.43 eigval : 588.30 595.43 599.05 615.15 620.91 621.62 eigval : 623.03 640.98 648.08 663.67 718.20 734.11 eigval : 749.89 749.99 750.47 764.18 789.70 790.59 eigval : 791.08 791.89 795.69 802.32 810.59 810.85 eigval : 811.38 822.81 823.94 827.51 839.88 865.16 eigval : 868.26 876.30 880.70 885.66 902.80 904.07 eigval : 905.76 907.12 907.69 909.84 916.29 916.81 eigval : 918.64 922.87 925.07 926.62 930.61 941.21 eigval : 950.30 979.11 985.96 990.85 1000.95 1006.25 eigval : 1031.71 1036.42 1043.81 1049.75 1065.92 1068.32 eigval : 1071.67 1073.86 1076.50 1077.13 1078.83 1082.81 eigval : 1088.08 1090.36 1098.10 1098.76 1100.14 1104.65 eigval : 1110.70 1113.57 1115.83 1118.04 1121.41 1123.50 eigval : 1128.56 1133.64 1137.43 1137.55 1143.90 1144.38 eigval : 1145.19 1150.04 1179.31 1182.27 1185.78 1186.59 eigval : 1202.97 1207.51 1209.12 1215.25 1217.62 1219.95 eigval : 1222.43 1224.31 1227.27 1227.42 1233.75 1234.69 eigval : 1240.77 1245.42 1253.40 1257.56 1260.51 1265.31 eigval : 1266.08 1266.47 1285.38 1288.96 1294.83 1307.27 eigval : 1310.99 1312.56 1317.77 1320.72 1323.57 1325.04 eigval : 1327.14 1336.24 1337.30 1337.59 1337.73 1338.48 eigval : 1340.93 1343.84 1345.55 1347.71 1356.34 1357.48 eigval : 1362.55 1378.96 1382.80 1385.17 1389.58 1430.56 eigval : 1437.28 1442.18 1444.01 1445.87 1446.33 1447.18 eigval : 1448.16 1452.77 1454.05 1457.25 1458.36 1458.85 eigval : 1460.93 1466.86 1469.63 1479.71 1481.14 1488.08 eigval : 1489.29 1490.60 1496.78 1509.41 1538.79 1539.50 eigval : 1543.00 1553.79 1568.66 1572.09 1587.63 1589.73 eigval : 1591.16 2817.82 2825.57 2829.23 2833.67 2841.46 eigval : 2857.37 2862.11 2876.83 2899.74 2902.09 2904.42 eigval : 2905.67 2908.78 2914.61 2918.65 2921.70 2924.38 eigval : 2925.21 2938.03 2944.79 2948.22 2950.40 2953.96 eigval : 2956.87 2967.75 2976.79 2988.10 2997.10 3000.77 eigval : 3024.49 3035.85 3055.16 3056.70 3058.63 3059.13 eigval : 3062.80 3064.80 3096.62 3097.81 3097.92 3107.41 eigval : 3108.54 3108.67 3112.50 3115.41 3117.93 3191.56 reduced masses (amu) 1: 12.94 2: 12.83 3: 24.67 4: 14.67 5: 26.11 6: 20.43 7: 12.41 8: 11.85 9: 14.40 10: 11.52 11: 13.39 12: 13.08 13: 14.01 14: 15.01 15: 14.32 16: 11.85 17: 15.29 18: 13.53 19: 12.34 20: 11.46 21: 15.14 22: 16.66 23: 12.38 24: 18.64 25: 15.70 26: 13.46 27: 11.36 28: 14.71 29: 13.96 30: 14.09 31: 12.11 32: 15.89 33: 10.93 34: 10.70 35: 11.89 36: 11.20 37: 12.53 38: 11.64 39: 17.85 40: 11.89 41: 11.28 42: 12.01 43: 10.67 44: 12.22 45: 19.80 46: 15.89 47: 17.27 48: 16.85 49: 14.73 50: 9.29 51: 13.05 52: 15.44 53: 13.61 54: 17.63 55: 14.91 56: 11.23 57: 12.68 58: 11.09 59: 11.97 60: 9.94 61: 10.90 62: 10.44 63: 10.56 64: 10.22 65: 10.79 66: 10.80 67: 11.41 68: 11.45 69: 9.64 70: 10.65 71: 14.75 72: 3.29 73: 12.09 74: 10.71 75: 12.07 76: 12.96 77: 12.37 78: 22.39 79: 12.41 80: 13.54 81: 11.72 82: 11.95 83: 12.51 84: 13.39 85: 11.91 86: 11.12 87: 11.52 88: 11.25 89: 11.46 90: 11.66 91: 10.54 92: 11.27 93: 11.11 94: 9.89 95: 10.38 96: 10.80 97: 10.77 98: 10.81 99: 4.76 100: 33.78 101: 11.59 102: 10.75 103: 11.87 104: 11.98 105: 11.98 106: 9.36 107: 4.60 108: 5.67 109: 4.84 110: 4.41 111: 4.11 112: 5.92 113: 10.80 114: 11.15 115: 10.92 116: 6.94 117: 3.58 118: 3.47 119: 3.57 120: 5.38 121: 5.82 122: 11.83 123: 11.76 124: 11.21 125: 8.73 126: 6.60 127: 4.77 128: 5.12 129: 4.10 130: 4.04 131: 4.21 132: 4.21 133: 4.15 134: 3.70 135: 3.61 136: 3.55 137: 8.58 138: 9.18 139: 8.34 140: 8.38 141: 8.43 142: 8.98 143: 10.56 144: 8.89 145: 7.42 146: 8.02 147: 8.31 148: 8.43 149: 7.69 150: 8.14 151: 8.37 152: 8.49 153: 7.53 154: 7.57 155: 7.99 156: 8.57 157: 7.79 158: 4.41 159: 8.60 160: 7.37 161: 8.95 162: 8.66 163: 9.01 164: 7.07 165: 6.62 166: 6.28 167: 7.47 168: 9.14 169: 9.36 170: 7.96 171: 4.52 172: 6.27 173: 5.70 174: 8.22 175: 4.19 176: 7.82 177: 4.54 178: 3.66 179: 4.74 180: 4.02 181: 3.86 182: 3.77 183: 4.94 184: 3.79 185: 5.33 186: 5.31 187: 5.23 188: 6.42 189: 7.39 190: 7.25 191: 5.03 192: 5.78 193: 3.99 194: 3.58 195: 5.72 196: 7.92 197: 2.83 198: 6.23 199: 2.93 200: 5.65 201: 3.72 202: 9.27 203: 4.14 204: 10.48 205: 9.38 206: 4.92 207: 3.80 208: 3.97 209: 4.47 210: 3.91 211: 3.27 212: 4.51 213: 8.83 214: 7.42 215: 9.00 216: 7.17 217: 4.07 218: 4.79 219: 3.96 220: 4.06 221: 9.15 222: 9.38 223: 9.60 224: 3.95 225: 11.10 226: 11.60 227: 11.60 228: 1.99 229: 2.88 230: 6.95 231: 4.70 232: 4.78 233: 7.48 234: 3.15 235: 2.87 236: 8.38 237: 3.08 238: 2.13 239: 1.94 240: 2.42 241: 1.95 242: 2.32 243: 1.90 244: 11.09 245: 11.31 246: 1.96 247: 2.22 248: 10.99 249: 1.95 250: 13.66 251: 11.89 252: 11.92 253: 11.88 254: 12.05 255: 11.92 256: 11.91 257: 11.93 258: 11.84 259: 11.93 260: 1.86 261: 1.82 262: 1.96 263: 1.73 264: 1.83 265: 1.46 266: 1.73 267: 1.55 268: 1.60 269: 1.75 270: 1.72 271: 1.84 272: 1.76 273: 1.78 274: 1.76 275: 1.73 276: 1.57 277: 1.60 278: 1.95 279: 1.70 280: 1.70 281: 1.71 282: 1.66 283: 1.53 284: 1.72 285: 1.93 286: 1.56 287: 1.76 288: 1.83 289: 1.67 290: 1.77 291: 1.79 292: 1.80 293: 1.80 294: 1.80 295: 1.80 296: 1.80 297: 1.79 298: 1.80 299: 1.80 300: 1.90 301: 1.90 302: 1.90 303: 1.84 304: 1.84 305: 1.84 306: 1.82 IR intensities (km·mol⁻¹) 1: 0.59 2: 0.23 3: 1.92 4: 0.64 5: 3.11 6: 1.53 7: 0.42 8: 0.43 9: 0.17 10: 0.51 11: 0.30 12: 0.14 13: 0.40 14: 0.80 15: 0.80 16: 0.95 17: 3.85 18: 0.61 19: 0.43 20: 0.25 21: 2.07 22: 1.67 23: 1.30 24: 1.30 25: 3.91 26: 3.32 27: 1.46 28: 5.23 29: 1.20 30: 2.24 31: 1.83 32: 3.46 33: 9.84 34: 4.69 35: 1.73 36: 6.49 37: 3.90 38: 4.45 39: 3.94 40: 5.95 41: 0.48 42: 0.89 43: 3.30 44: 5.98 45: 1.39 46: 4.71 47: 1.76 48: 3.95 49: 0.70 50: 1.72 51: 12.63 52: 13.91 53: 5.35 54: 24.54 55: 4.88 56: 8.74 57: 6.41 58: 9.23 59: 10.26 60: 3.08 61: 1.01 62: 2.55 63: 5.64 64: 2.55 65: 6.37 66: 4.23 67: 32.94 68: 7.14 69: 1.40 70: 6.99 71: 25.01 72: 6.04 73: 0.88 74: 6.85 75: 0.73 76: 39.55 77: 15.15 78: 14.26 79: 2.78 80: 11.53 81: 0.86 82: 1.93 83: 17.75 84: 45.02 85: 18.07 86: 10.32 87: 1.28 88: 1.09 89: 1.62 90: 6.23 91: 8.60 92: 15.10 93: 7.49 94: 3.62 95: 15.91 96: 18.66 97: 8.11 98: 13.00 99:340.74 100: 15.49 101: 36.13 102: 89.40 103: 1.82 104: 2.13 105: 3.00 106: 82.48 107: 11.60 108: 14.79 109: 1.99 110: 10.10 111: 13.41 112: 24.97 113: 13.59 114: 7.53 115: 19.95 116: 6.15 117: 40.65 118: 35.54 119: 44.05 120: 10.12 121: 9.75 122: 2.25 123: 0.72 124: 6.21 125: 0.76 126: 9.50 127: 2.33 128: 0.87 129: 0.23 130: 1.33 131: 0.88 132: 1.51 133: 1.00 134: 0.02 135: 0.22 136: 0.48 137: 64.23 138: 17.60 139: 8.55 140: 53.76 141: 26.39 142: 11.52 143: 1.01 144: 18.43 145: 4.80 146: 13.71 147: 2.61 148: 13.78 149: 16.83 150: 16.19 151: 25.98 152: 46.25 153: 13.85 154: 9.02 155: 18.61 156: 13.34 157: 24.12 158: 30.81 159: 97.80 160: 26.71 161:133.13 162: 47.76 163: 79.02 164: 66.05 165: 60.79 166: 41.07 167: 20.56 168: 26.92 169: 84.86 170: 35.24 171: 4.45 172: 20.35 173: 3.41 174: 59.57 175: 8.56 176: 9.76 177: 1.95 178: 4.10 179: 2.72 180: 4.75 181: 5.90 182: 0.20 183: 5.24 184: 5.55 185: 1.32 186: 8.33 187: 4.10 188: 3.80 189: 4.16 190: 8.71 191: 17.06 192: 12.02 193: 37.23 194: 5.29 195: 87.41 196:112.69 197: 9.52 198:204.00 199: 26.69 200: 80.52 201: 1.70 202: 61.72 203: 27.22 204:166.77 205:106.08 206: 1.35 207: 1.61 208: 22.44 209: 5.98 210: 9.15 211: 22.61 212: 8.79 213: 21.90 214: 8.43 215: 38.76 216: 6.44 217: 0.92 218: 3.91 219: 3.95 220: 0.40 221: 63.14 222: 43.65 223: 99.78 224: 3.75 225: 19.51 226: 51.05 227: 31.72 228: 2.97 229: 79.00 230:140.30 231: 7.20 232:244.92 233:124.70 234: 31.75 235: 28.76 236:147.84 237: 18.62 238: 25.15 239: 3.16 240: 8.54 241: 6.78 242: 18.87 243: 1.78 244:746.34 245:370.92 246: 9.64 247: 21.45 248:592.56 249: 1.98 250:354.34 251: 40.34 252: 85.73 253: 32.16 254: 36.84 255: 85.18 256: 67.05 257: 17.04 258: 18.12 259: 16.56 260: 44.46 261: 46.67 262: 24.73 263: 76.27 264: 36.42 265:111.41 266: 9.58 267:115.20 268: 54.46 269: 4.05 270: 58.20 271: 40.68 272: 34.30 273: 45.95 274: 29.97 275: 40.93 276: 90.46 277: 24.75 278: 22.90 279: 13.48 280: 16.27 281: 5.04 282: 46.05 283: 8.71 284: 9.24 285: 44.29 286: 17.69 287: 19.19 288: 22.47 289: 35.08 290:****** 291: 13.08 292: 35.62 293: 68.35 294: 14.69 295: 16.27 296: 15.25 297: 13.08 298: 12.22 299: 7.37 300: 27.32 301: 10.95 302: 30.69 303: 21.08 304: 10.31 305: 13.12 306:547.06 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 0.00 286: 0.00 287: 0.00 288: 0.00 289: 0.00 290: 0.00 291: 0.00 292: 0.00 293: 0.00 294: 0.00 295: 0.00 296: 0.00 297: 0.00 298: 0.00 299: 0.00 300: 0.00 301: 0.00 302: 0.00 303: 0.00 304: 0.00 305: 0.00 306: 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 300 : : # 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 8.13 -2.51139 ( 0.07%) -1.59474 ( 99.93%) -1.59538 2 9.76 -2.40295 ( 0.14%) -1.54052 ( 99.86%) -1.54177 3 16.47 -2.09307 ( 1.16%) -1.38555 ( 98.84%) -1.39378 4 20.37 -1.96709 ( 2.68%) -1.32252 ( 97.32%) -1.33981 5 25.36 -1.83747 ( 6.21%) -1.25765 ( 93.79%) -1.29363 6 28.39 -1.77069 ( 9.41%) -1.22422 ( 90.59%) -1.27566 7 31.44 -1.71041 ( 13.51%) -1.19402 ( 86.49%) -1.26380 8 36.38 -1.62409 ( 21.89%) -1.15077 ( 78.11%) -1.25436 9 39.08 -1.58168 ( 27.18%) -1.12951 ( 72.82%) -1.25243 10 48.79 -1.45073 ( 47.56%) -1.06379 ( 52.44%) -1.24780 11 53.75 -1.39363 ( 57.19%) -1.03510 ( 42.81%) -1.24014 12 58.12 -1.34761 ( 64.61%) -1.01195 ( 35.39%) -1.22884 13 61.56 -1.31382 ( 69.68%) -0.99493 ( 30.32%) -1.21712 14 71.24 -1.22803 ( 80.47%) -0.95167 ( 19.53%) -1.17406 15 74.21 -1.20407 ( 82.91%) -0.93957 ( 17.09%) -1.15888 16 81.34 -1.15035 ( 87.51%) -0.91239 ( 12.49%) -1.12062 17 89.12 -1.09698 ( 90.99%) -0.88533 ( 9.01%) -1.07790 18 94.99 -1.05979 ( 92.87%) -0.86643 ( 7.13%) -1.04601 19 108.67 -0.98164 ( 95.71%) -0.82656 ( 4.29%) -0.97499 20 116.31 -0.94241 ( 96.70%) -0.80646 ( 3.30%) -0.93792 21 118.81 -0.93012 ( 96.96%) -0.80015 ( 3.04%) -0.92617 22 122.44 -0.91278 ( 97.29%) -0.79123 ( 2.71%) -0.90949 23 134.97 -0.85689 ( 98.15%) -0.76238 ( 1.85%) -0.85514 24 143.52 -0.82182 ( 98.55%) -0.74417 ( 1.45%) -0.82069 25 148.54 -0.80227 ( 98.73%) -0.73399 ( 1.27%) -0.80141 26 155.56 -0.77611 ( 98.94%) -0.72031 ( 1.06%) -0.77552 27 166.50 -0.73779 ( 99.19%) -0.70017 ( 0.81%) -0.73749 28 167.79 -0.73349 ( 99.22%) -0.69790 ( 0.78%) -0.73321 29 172.47 -0.71807 ( 99.30%) -0.68975 ( 0.70%) -0.71787 30 177.56 -0.70181 ( 99.38%) -0.68112 ( 0.62%) -0.70168 31 180.27 -0.69338 ( 99.41%) -0.67664 ( 0.59%) -0.69328 32 192.83 -0.65606 ( 99.55%) -0.65668 ( 0.45%) -0.65606 33 194.93 -0.65009 ( 99.57%) -0.65347 ( 0.43%) -0.65010 34 206.14 -0.61944 ( 99.66%) -0.63691 ( 0.34%) -0.61950 35 216.26 -0.59337 ( 99.72%) -0.62271 ( 0.28%) -0.59346 36 220.62 -0.58258 ( 99.74%) -0.61680 ( 0.26%) -0.58267 37 231.14 -0.55757 ( 99.78%) -0.60301 ( 0.22%) -0.55767 38 235.96 -0.54655 ( 99.80%) -0.59689 ( 0.20%) -0.54666 39 241.74 -0.53371 ( 99.82%) -0.58972 ( 0.18%) -0.53381 40 244.03 -0.52870 ( 99.82%) -0.58692 ( 0.18%) -0.52881 41 248.23 -0.51971 ( 99.84%) -0.58187 ( 0.16%) -0.51982 42 256.45 -0.50263 ( 99.86%) -0.57222 ( 0.14%) -0.50273 43 264.04 -0.48745 ( 99.87%) -0.56358 ( 0.13%) -0.48754 44 275.15 -0.46619 ( 99.89%) -0.55137 ( 0.11%) -0.46629 45 286.02 -0.44645 ( 99.91%) -0.53989 ( 0.09%) -0.44654 46 288.70 -0.44174 ( 99.91%) -0.53713 ( 0.09%) -0.44182 47 292.90 -0.43445 ( 99.92%) -0.53285 ( 0.08%) -0.43453 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.240E+24 29767.168 182.289 186.559 ROT 0.913E+08 888.752 2.981 39.407 INT 0.220E+32 30655.920 185.270 225.965 TR 0.230E+29 1481.254 4.968 45.997 TOT 32137.1744 190.2383 271.9627 1137.8917 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.512138E-01 0.862578E+00 0.129218E+00 0.733360E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -155.994267087991 Eh :: ::.................................................:: :: total energy -156.727626713625 Eh :: :: zero point energy 0.811364009213 Eh :: :: G(RRHO) w/o ZPVE -0.078004383579 Eh :: :: G(RRHO) contrib. 0.733359625634 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -156.727626713625 Eh | | TOTAL ENTHALPY -155.865048857110 Eh | | TOTAL FREE ENERGY -155.994267087991 Eh | | GRADIENT NORM 0.000373775416 Eh/α | | HOMO-LUMO GAP 1.465226323866 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:48:10.039 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 40.860 sec * cpu-time: 0 d, 0 h, 5 min, 21.713 sec * ratio c/w: 7.873 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.089 sec * cpu-time: 0 d, 0 h, 0 min, 0.709 sec * ratio c/w: 7.981 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 9.719 sec * cpu-time: 0 d, 0 h, 1 min, 17.710 sec * ratio c/w: 7.996 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 30.867 sec * cpu-time: 0 d, 0 h, 4 min, 1.970 sec * ratio c/w: 7.839 speedup