----------------------------------------------------------- | ===================== | | 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 09:44:46.146 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 0 --ohess -- orca.xyz hostname : node311 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 154 : : # electrons 292 : : 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 -164.1837708 -0.164184E+03 0.261E-05 0.20 0.0 T 2 -164.1837708 0.400746E-11 0.197E-05 0.20 518.1 T 3 -164.1837708 0.383693E-10 0.240E-05 0.20 424.9 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7609306 -20.7060 ... ... ... ... 140 2.0000 -0.3871644 -10.5353 141 2.0000 -0.3805623 -10.3556 142 2.0000 -0.3765330 -10.2460 143 2.0000 -0.3638307 -9.9003 144 2.0000 -0.3560701 -9.6892 145 2.0000 -0.3455530 -9.4030 146 1.9553 -0.3320837 -9.0365 (HOMO) 147 0.0315 -0.3245657 -8.8319 (LUMO) 148 0.0133 -0.3237375 -8.8093 149 -0.2953596 -8.0371 150 -0.2756878 -7.5018 151 -0.2750154 -7.4835 ... ... ... 272 1.7878050 48.6487 ------------------------------------------------------------- HL-Gap 0.0075180 Eh 0.2046 eV Fermi-level -0.3284952 Eh -8.9388 eV SCC (total) 0 d, 0 h, 0 min, 0.149 sec SCC setup ... 0 min, 0.005 sec ( 3.158%) Dispersion ... 0 min, 0.004 sec ( 2.775%) classical contributions ... 0 min, 0.001 sec ( 0.399%) integral evaluation ... 0 min, 0.026 sec ( 17.122%) iterations ... 0 min, 0.049 sec ( 32.578%) molecular gradient ... 0 min, 0.064 sec ( 42.986%) printout ... 0 min, 0.001 sec ( 0.947%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -162.247210859562 Eh :: :: total w/o Gsasa/hb -162.203831127630 Eh :: :: gradient norm 0.098216399870 Eh/a0 :: :: HOMO-LUMO gap 0.204576073993 eV :: ::.................................................:: :: SCC energy -164.183770788680 Eh :: :: -> isotropic ES 0.338307841047 Eh :: :: -> anisotropic ES -0.011713627560 Eh :: :: -> anisotropic XC 0.094449465828 Eh :: :: -> dispersion -0.151425021056 Eh :: :: -> Gsolv -0.085412447949 Eh :: :: -> Gelec -0.042032716018 Eh :: :: -> Gsasa -0.047903611803 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.927098705434 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 288 : : ANC micro-cycles 20 : : degrees of freedom 282 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9608384355718369E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010098 0.010160 0.010238 0.010460 0.010489 0.010699 0.010811 0.010926 0.010956 0.011064 0.011266 Highest eigenvalues 2.072102 2.126798 2.131084 2.133847 2.308336 2.316729 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -164.1837708 -0.164184E+03 0.291E-05 0.20 0.0 T 2 -164.1837708 0.100201E-08 0.104E-04 0.20 98.5 T 3 -164.1837708 -0.106110E-08 0.725E-06 0.20 1407.2 T SCC iter. ... 0 min, 0.042 sec gradient ... 0 min, 0.064 sec * total energy : -162.2472109 Eh change -0.3859668E-10 Eh gradient norm : 0.0982165 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3507256 α lambda -0.2071590E-01 maximum displ.: 0.1000472 α in ANC's #143, #54, #146, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -164.2904505 -0.164290E+03 0.199E-01 0.22 0.0 T 2 -164.2890916 0.135891E-02 0.271E-01 0.18 1.0 T 3 -164.2907724 -0.168076E-02 0.129E-01 0.26 1.0 T 4 -164.2900009 0.771493E-03 0.125E-01 0.16 1.0 T 5 -164.2905520 -0.551087E-03 0.762E-02 0.29 1.0 T 6 -164.2911968 -0.644831E-03 0.186E-02 0.22 1.0 T 7 -164.2911979 -0.107894E-05 0.121E-02 0.20 1.0 T 8 -164.2912104 -0.125158E-04 0.604E-03 0.21 1.7 T 9 -164.2912134 -0.297091E-05 0.362E-03 0.21 2.8 T 10 -164.2912136 -0.198720E-06 0.206E-03 0.21 5.0 T 11 -164.2912136 -0.197424E-07 0.120E-03 0.21 8.5 T 12 -164.2912137 -0.916952E-07 0.577E-04 0.21 17.7 T 13 -164.2912137 -0.300207E-07 0.409E-04 0.21 25.0 T SCC iter. ... 0 min, 0.169 sec gradient ... 0 min, 0.064 sec * total energy : -162.2611329 Eh change -0.1392208E-01 Eh gradient norm : 0.0371796 Eh/α predicted -0.1163422E-01 ( -16.43%) displ. norm : 0.3809281 α lambda -0.6038253E-02 maximum displ.: 0.0989038 α in ANC's #32, #54, #56, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -164.3448748 -0.164345E+03 0.158E-01 0.19 0.0 T 2 -164.3441098 0.764983E-03 0.242E-01 0.33 1.0 T 3 -164.3454729 -0.136308E-02 0.540E-02 0.22 1.0 T 4 -164.3454647 0.819959E-05 0.565E-02 0.21 1.0 T 5 -164.3454870 -0.222750E-04 0.170E-02 0.22 1.0 T 6 -164.3454501 0.368898E-04 0.170E-02 0.20 1.0 T 7 -164.3454918 -0.416498E-04 0.573E-03 0.22 1.8 T 8 -164.3454927 -0.965035E-06 0.415E-03 0.21 2.5 T 9 -164.3454933 -0.540930E-06 0.135E-03 0.22 7.6 T 10 -164.3454933 -0.140511E-07 0.115E-03 0.22 8.8 T 11 -164.3454933 -0.241103E-07 0.513E-04 0.22 19.9 T 12 -164.3454933 0.769091E-10 0.290E-04 0.22 35.2 T SCC iter. ... 0 min, 0.156 sec gradient ... 0 min, 0.064 sec * total energy : -162.2649807 Eh change -0.3847774E-02 Eh gradient norm : 0.0138190 Eh/α predicted -0.3462681E-02 ( -10.01%) displ. norm : 0.3640338 α lambda -0.1927523E-02 maximum displ.: 0.1074245 α in ANC's #11, #32, #19, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -164.3546442 -0.164355E+03 0.110E-01 0.20 0.0 T 2 -164.3542561 0.388062E-03 0.179E-01 0.29 1.0 T 3 -164.3548560 -0.599862E-03 0.363E-02 0.22 1.0 T 4 -164.3548369 0.191332E-04 0.473E-02 0.23 1.0 T 5 -164.3548445 -0.762983E-05 0.147E-02 0.21 1.0 T 6 -164.3548342 0.102394E-04 0.168E-02 0.23 1.0 T 7 -164.3548633 -0.290427E-04 0.287E-03 0.22 3.6 T 8 -164.3548633 -0.294875E-07 0.235E-03 0.22 4.3 T 9 -164.3548638 -0.465990E-06 0.873E-04 0.22 11.7 T 10 -164.3548638 -0.373149E-07 0.663E-04 0.22 15.4 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.064 sec * total energy : -162.2664664 Eh change -0.1485733E-02 Eh gradient norm : 0.0100535 Eh/α predicted -0.1091586E-02 ( -26.53%) displ. norm : 0.5178503 α lambda -0.1794240E-02 maximum displ.: 0.1859196 α in ANC's #11, #18, #6, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -164.3534584 -0.164353E+03 0.122E-01 0.21 0.0 T 2 -164.3530936 0.364799E-03 0.182E-01 0.31 1.0 T 3 -164.3536777 -0.584087E-03 0.446E-02 0.23 1.0 T 4 -164.3536529 0.247676E-04 0.551E-02 0.22 1.0 T 5 -164.3536811 -0.282231E-04 0.108E-02 0.23 1.0 T 6 -164.3536843 -0.322386E-05 0.725E-03 0.23 1.4 T 7 -164.3536846 -0.212929E-06 0.196E-03 0.23 5.2 T 8 -164.3536842 0.335629E-06 0.197E-03 0.23 5.2 T 9 -164.3536845 -0.254800E-06 0.131E-03 0.23 7.8 T 10 -164.3536847 -0.175761E-06 0.687E-04 0.23 14.9 T 11 -164.3536847 -0.445451E-08 0.334E-04 0.23 30.6 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.064 sec * total energy : -162.2678336 Eh change -0.1367123E-02 Eh gradient norm : 0.0093904 Eh/α predicted -0.1137702E-02 ( -16.78%) displ. norm : 0.5591200 α lambda -0.1345789E-02 maximum displ.: 0.2337864 α in ANC's #11, #18, #4, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -164.3497749 -0.164350E+03 0.108E-01 0.22 0.0 T 2 -164.3495644 0.210553E-03 0.149E-01 0.30 1.0 T 3 -164.3498980 -0.333612E-03 0.454E-02 0.24 1.0 T 4 -164.3498778 0.202278E-04 0.537E-02 0.23 1.0 T 5 -164.3499025 -0.247641E-04 0.868E-03 0.24 1.2 T 6 -164.3499042 -0.171076E-05 0.585E-03 0.24 1.7 T 7 -164.3499046 -0.398557E-06 0.204E-03 0.24 5.0 T 8 -164.3499045 0.102967E-06 0.184E-03 0.24 5.5 T 9 -164.3499049 -0.342580E-06 0.724E-04 0.24 14.1 T 10 -164.3499049 -0.196054E-07 0.425E-04 0.24 24.0 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.064 sec * total energy : -162.2689141 Eh change -0.1080488E-02 Eh gradient norm : 0.0106368 Eh/α predicted -0.8832541E-03 ( -18.25%) displ. norm : 0.6019776 α lambda -0.1239539E-02 maximum displ.: 0.2689782 α in ANC's #11, #4, #9, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -164.3474377 -0.164347E+03 0.986E-02 0.24 0.0 T 2 -164.3473104 0.127266E-03 0.114E-01 0.30 1.0 T 3 -164.3475197 -0.209260E-03 0.527E-02 0.25 1.0 T 4 -164.3475099 0.979646E-05 0.519E-02 0.25 1.0 T 5 -164.3475329 -0.230645E-04 0.911E-03 0.25 1.1 T 6 -164.3475342 -0.128248E-05 0.479E-03 0.26 2.1 T 7 -164.3475346 -0.354688E-06 0.196E-03 0.25 5.2 T 8 -164.3475347 -0.160232E-06 0.131E-03 0.25 7.8 T 9 -164.3475348 -0.809310E-07 0.766E-04 0.25 13.3 T 10 -164.3475348 -0.163751E-07 0.277E-04 0.25 36.8 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.064 sec * total energy : -162.2699614 Eh change -0.1047394E-02 Eh gradient norm : 0.0104315 Eh/α predicted -0.8443661E-03 ( -19.38%) displ. norm : 0.6542351 α lambda -0.1282117E-02 maximum displ.: 0.3050429 α in ANC's #11, #4, #9, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -164.3476368 -0.164348E+03 0.960E-02 0.25 0.0 T 2 -164.3475450 0.917637E-04 0.105E-01 0.31 1.0 T 3 -164.3477065 -0.161505E-03 0.584E-02 0.26 1.0 T 4 -164.3476932 0.133550E-04 0.461E-02 0.25 1.0 T 5 -164.3477233 -0.300803E-04 0.105E-02 0.27 1.0 T 6 -164.3477248 -0.157709E-05 0.414E-03 0.27 2.5 T 7 -164.3477250 -0.150513E-06 0.190E-03 0.27 5.4 T 8 -164.3477252 -0.164238E-06 0.125E-03 0.27 8.2 T 9 -164.3477252 -0.349432E-07 0.770E-04 0.27 13.2 T 10 -164.3477252 -0.122597E-07 0.252E-04 0.27 40.5 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.064 sec * total energy : -162.2710291 Eh change -0.1067676E-02 Eh gradient norm : 0.0090722 Eh/α predicted -0.9154573E-03 ( -14.26%) displ. norm : 0.6355289 α lambda -0.1139555E-02 maximum displ.: 0.3064162 α in ANC's #11, #4, #9, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -164.3507998 -0.164351E+03 0.873E-02 0.26 0.0 T 2 -164.3507363 0.634570E-04 0.856E-02 0.31 1.0 T 3 -164.3508547 -0.118369E-03 0.587E-02 0.27 1.0 T 4 -164.3508503 0.437906E-05 0.417E-02 0.26 1.0 T 5 -164.3508782 -0.278999E-04 0.104E-02 0.28 1.0 T 6 -164.3508801 -0.192935E-05 0.354E-03 0.28 2.9 T 7 -164.3508803 -0.168915E-06 0.211E-03 0.28 4.8 T 8 -164.3508806 -0.238813E-06 0.108E-03 0.28 9.5 T 9 -164.3508806 -0.924095E-08 0.709E-04 0.28 14.4 T 10 -164.3508806 -0.458218E-08 0.228E-04 0.28 44.8 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.064 sec * total energy : -162.2719782 Eh change -0.9490714E-03 Eh gradient norm : 0.0084382 Eh/α predicted -0.7999241E-03 ( -15.72%) displ. norm : 0.6238991 α lambda -0.1029808E-02 maximum displ.: 0.3044501 α in ANC's #11, #4, #9, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -164.3551159 -0.164355E+03 0.800E-02 0.27 0.0 T 2 -164.3550720 0.438765E-04 0.780E-02 0.32 1.0 T 3 -164.3551736 -0.101636E-03 0.511E-02 0.28 1.0 T 4 -164.3551681 0.553141E-05 0.368E-02 0.27 1.0 T 5 -164.3551892 -0.210745E-04 0.975E-03 0.28 1.0 T 6 -164.3551911 -0.191834E-05 0.346E-03 0.29 2.9 T 7 -164.3551913 -0.192463E-06 0.169E-03 0.28 6.1 T 8 -164.3551914 -0.119556E-06 0.116E-03 0.28 8.8 T 9 -164.3551915 -0.350595E-07 0.618E-04 0.28 16.5 T 10 -164.3551915 -0.259396E-08 0.244E-04 0.28 41.8 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.064 sec * total energy : -162.2728195 Eh change -0.8412994E-03 Eh gradient norm : 0.0080294 Eh/α predicted -0.7153317E-03 ( -14.97%) displ. norm : 0.5883266 α lambda -0.8404258E-03 maximum displ.: 0.3088748 α in ANC's #4, #11, #9, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -164.3576084 -0.164358E+03 0.793E-02 0.27 0.0 T 2 -164.3575636 0.447362E-04 0.805E-02 0.32 1.0 T 3 -164.3576833 -0.119699E-03 0.442E-02 0.28 1.0 T 4 -164.3576750 0.833119E-05 0.350E-02 0.28 1.0 T 5 -164.3576923 -0.172563E-04 0.761E-03 0.29 1.3 T 6 -164.3576938 -0.153740E-05 0.410E-03 0.29 2.5 T 7 -164.3576940 -0.240644E-06 0.147E-03 0.29 6.9 T 8 -164.3576941 -0.428813E-07 0.106E-03 0.29 9.6 T 9 -164.3576941 -0.519574E-07 0.628E-04 0.29 16.3 T 10 -164.3576941 -0.222948E-08 0.246E-04 0.29 41.5 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.064 sec * total energy : -162.2734796 Eh change -0.6601013E-03 Eh gradient norm : 0.0072147 Eh/α predicted -0.5656632E-03 ( -14.31%) displ. norm : 0.4966241 α lambda -0.6176137E-03 maximum displ.: 0.2892386 α in ANC's #4, #11, #9, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -164.3598771 -0.164360E+03 0.667E-02 0.28 0.0 T 2 -164.3598692 0.783933E-05 0.600E-02 0.30 1.0 T 3 -164.3599078 -0.385914E-04 0.397E-02 0.28 1.0 T 4 -164.3599035 0.430815E-05 0.174E-02 0.28 1.0 T 5 -164.3599155 -0.119777E-04 0.384E-03 0.29 2.7 T 6 -164.3599164 -0.899830E-06 0.302E-03 0.29 3.4 T 7 -164.3599166 -0.237148E-06 0.116E-03 0.29 8.8 T 8 -164.3599166 -0.188126E-08 0.734E-04 0.29 13.9 T 9 -164.3599166 -0.905936E-08 0.384E-04 0.29 26.6 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.064 sec * total energy : -162.2739349 Eh change -0.4553320E-03 Eh gradient norm : 0.0084054 Eh/α predicted -0.3849708E-03 ( -15.45%) displ. norm : 0.4314859 α lambda -0.4781991E-03 maximum displ.: 0.2674535 α in ANC's #4, #11, #6, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -164.3574806 -0.164357E+03 0.633E-02 0.26 0.0 T 2 -164.3574581 0.225305E-04 0.611E-02 0.31 1.0 T 3 -164.3575200 -0.619091E-04 0.355E-02 0.28 1.0 T 4 -164.3575190 0.992617E-06 0.255E-02 0.28 1.0 T 5 -164.3575282 -0.919308E-05 0.510E-03 0.28 2.0 T 6 -164.3575288 -0.605688E-06 0.306E-03 0.28 3.3 T 7 -164.3575289 -0.848116E-07 0.126E-03 0.28 8.1 T 8 -164.3575289 -0.116206E-07 0.724E-04 0.28 14.1 T 9 -164.3575289 -0.142910E-07 0.588E-04 0.28 17.4 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.064 sec * total energy : -162.2742755 Eh change -0.3405228E-03 Eh gradient norm : 0.0077811 Eh/α predicted -0.2836200E-03 ( -16.71%) displ. norm : 0.3848524 α lambda -0.4643133E-03 maximum displ.: 0.2449681 α in ANC's #4, #3, #19, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -164.3583969 -0.164358E+03 0.603E-02 0.28 0.0 T 2 -164.3583825 0.143931E-04 0.549E-02 0.27 1.0 T 3 -164.3583964 -0.139637E-04 0.470E-02 0.29 1.0 T 4 -164.3584074 -0.109856E-04 0.117E-02 0.29 1.0 T 5 -164.3584142 -0.673942E-05 0.591E-03 0.28 1.7 T 6 -164.3584156 -0.145244E-05 0.234E-03 0.28 4.4 T 7 -164.3584157 -0.296645E-07 0.136E-03 0.28 7.5 T 8 -164.3584157 -0.237937E-07 0.496E-04 0.28 20.6 T 9 -164.3584157 -0.700726E-08 0.275E-04 0.28 37.1 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.064 sec * total energy : -162.2746184 Eh change -0.3429145E-03 Eh gradient norm : 0.0063502 Eh/α predicted -0.2665454E-03 ( -22.27%) displ. norm : 0.3790959 α lambda -0.3991608E-03 maximum displ.: 0.2526327 α in ANC's #4, #3, #6, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -164.3558234 -0.164356E+03 0.567E-02 0.27 0.0 T 2 -164.3558252 -0.184436E-05 0.467E-02 0.27 1.0 T 3 -164.3558262 -0.984123E-06 0.425E-02 0.28 1.0 T 4 -164.3558318 -0.552965E-05 0.109E-02 0.27 1.0 T 5 -164.3558351 -0.329834E-05 0.405E-03 0.28 2.5 T 6 -164.3558355 -0.436343E-06 0.179E-03 0.28 5.7 T 7 -164.3558355 -0.319817E-07 0.865E-04 0.28 11.8 T 8 -164.3558355 -0.176767E-07 0.532E-04 0.28 19.2 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.064 sec * total energy : -162.2749355 Eh change -0.3171383E-03 Eh gradient norm : 0.0056020 Eh/α predicted -0.2282630E-03 ( -28.02%) displ. norm : 0.4052202 α lambda -0.3921078E-03 maximum displ.: 0.2677296 α in ANC's #4, #3, #8, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -164.3556146 -0.164356E+03 0.550E-02 0.28 0.0 T 2 -164.3556083 0.622619E-05 0.470E-02 0.26 1.0 T 3 -164.3556115 -0.311102E-05 0.456E-02 0.28 1.0 T 4 -164.3556286 -0.171156E-04 0.136E-02 0.28 1.0 T 5 -164.3556325 -0.393973E-05 0.694E-03 0.27 1.5 T 6 -164.3556340 -0.150478E-05 0.185E-03 0.27 5.5 T 7 -164.3556340 -0.239925E-07 0.129E-03 0.27 7.9 T 8 -164.3556340 -0.504670E-08 0.658E-04 0.27 15.5 T 9 -164.3556341 -0.955839E-08 0.308E-04 0.27 33.1 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.064 sec * total energy : -162.2752478 Eh change -0.3122489E-03 Eh gradient norm : 0.0061041 Eh/α predicted -0.2282505E-03 ( -26.90%) displ. norm : 0.4231749 α lambda -0.3573944E-03 maximum displ.: 0.2865925 α in ANC's #4, #3, #8, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -164.3551004 -0.164355E+03 0.553E-02 0.27 0.0 T 2 -164.3551091 -0.865071E-05 0.448E-02 0.27 1.0 T 3 -164.3551128 -0.375722E-05 0.379E-02 0.27 1.0 T 4 -164.3551128 0.902305E-07 0.144E-02 0.27 1.0 T 5 -164.3551174 -0.459397E-05 0.625E-03 0.27 1.6 T 6 -164.3551178 -0.471449E-06 0.201E-03 0.27 5.1 T 7 -164.3551179 -0.621367E-07 0.104E-03 0.27 9.9 T 8 -164.3551179 -0.130353E-07 0.701E-04 0.27 14.6 T 9 -164.3551179 -0.141654E-08 0.291E-04 0.27 35.1 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.064 sec * total energy : -162.2755420 Eh change -0.2942148E-03 Eh gradient norm : 0.0060927 Eh/α predicted -0.2107001E-03 ( -28.39%) displ. norm : 0.4458484 α lambda -0.3551869E-03 maximum displ.: 0.3041053 α in ANC's #4, #3, #8, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -164.3566044 -0.164357E+03 0.556E-02 0.27 0.0 T 2 -164.3566096 -0.526339E-05 0.445E-02 0.27 1.0 T 3 -164.3566150 -0.537213E-05 0.370E-02 0.27 1.0 T 4 -164.3566152 -0.154906E-06 0.123E-02 0.27 1.0 T 5 -164.3566194 -0.424922E-05 0.341E-03 0.27 3.0 T 6 -164.3566197 -0.314566E-06 0.198E-03 0.27 5.1 T 7 -164.3566198 -0.568581E-07 0.114E-03 0.27 9.0 T 8 -164.3566198 -0.123115E-07 0.537E-04 0.27 19.0 T 9 -164.3566198 -0.171391E-08 0.325E-04 0.27 31.4 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.064 sec * total energy : -162.2758418 Eh change -0.2998260E-03 Eh gradient norm : 0.0061349 Eh/α predicted -0.2128963E-03 ( -28.99%) displ. norm : 0.4937414 α lambda -0.3764069E-03 maximum displ.: 0.3414069 α in ANC's #4, #3, #8, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -164.3575708 -0.164358E+03 0.699E-02 0.26 0.0 T 2 -164.3575556 0.152332E-04 0.688E-02 0.29 1.0 T 3 -164.3575939 -0.383541E-04 0.404E-02 0.27 1.0 T 4 -164.3575925 0.143646E-05 0.300E-02 0.27 1.0 T 5 -164.3576019 -0.939422E-05 0.737E-03 0.27 1.4 T 6 -164.3576029 -0.963371E-06 0.200E-03 0.27 5.1 T 7 -164.3576029 -0.692466E-07 0.163E-03 0.27 6.3 T 8 -164.3576031 -0.134999E-06 0.788E-04 0.27 12.9 T 9 -164.3576031 -0.117533E-07 0.527E-04 0.27 19.4 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.064 sec * total energy : -162.2761574 Eh change -0.3156260E-03 Eh gradient norm : 0.0055200 Eh/α predicted -0.2340878E-03 ( -25.83%) displ. norm : 0.5130134 α lambda -0.3569437E-03 maximum displ.: 0.3635269 α in ANC's #4, #3, #7, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -164.3586148 -0.164359E+03 0.763E-02 0.26 0.0 T 2 -164.3585801 0.346598E-04 0.808E-02 0.30 1.0 T 3 -164.3586454 -0.653485E-04 0.432E-02 0.27 1.0 T 4 -164.3586413 0.416414E-05 0.349E-02 0.27 1.0 T 5 -164.3586537 -0.124335E-04 0.684E-03 0.28 1.5 T 6 -164.3586546 -0.867894E-06 0.268E-03 0.28 3.8 T 7 -164.3586548 -0.189033E-06 0.162E-03 0.27 6.3 T 8 -164.3586549 -0.100213E-06 0.896E-04 0.28 11.4 T 9 -164.3586549 -0.169206E-07 0.586E-04 0.28 17.4 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.064 sec * total energy : -162.2764507 Eh change -0.2933036E-03 Eh gradient norm : 0.0050284 Eh/α predicted -0.2254481E-03 ( -23.13%) displ. norm : 0.4939827 α lambda -0.2949247E-03 maximum displ.: 0.3589535 α in ANC's #4, #3, #7, ... * RMSD in coord.: 0.7625579 α energy gain -0.2923987E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9300430975973759E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010098 0.010207 0.010301 0.010521 0.010647 0.010864 0.010962 0.011154 0.011259 0.011426 0.011532 Highest eigenvalues 2.159910 2.249133 2.255189 2.256848 2.395478 2.397146 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -164.3587717 -0.164359E+03 0.773E-02 0.27 0.0 T 2 -164.3587264 0.453562E-04 0.911E-02 0.31 1.0 T 3 -164.3588118 -0.853772E-04 0.405E-02 0.28 1.0 T 4 -164.3588030 0.880329E-05 0.349E-02 0.27 1.0 T 5 -164.3588166 -0.135935E-04 0.648E-03 0.28 1.6 T 6 -164.3588175 -0.976814E-06 0.279E-03 0.28 3.7 T 7 -164.3588177 -0.167825E-06 0.140E-03 0.28 7.3 T 8 -164.3588178 -0.516869E-07 0.860E-04 0.28 11.9 T 9 -164.3588178 -0.120766E-07 0.542E-04 0.28 18.8 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.064 sec * total energy : -162.2766910 Eh change -0.2402757E-03 Eh gradient norm : 0.0043571 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0618684 α lambda -0.6729817E-04 maximum displ.: 0.0355806 α in ANC's #4, #3, #2, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -164.3596469 -0.164360E+03 0.140E-02 0.28 0.0 T 2 -164.3596468 0.953199E-07 0.156E-02 0.28 1.0 T 3 -164.3596477 -0.891166E-06 0.708E-03 0.28 1.4 T 4 -164.3596475 0.162601E-06 0.448E-03 0.28 2.3 T 5 -164.3596478 -0.254845E-06 0.109E-03 0.28 9.4 T 6 -164.3596478 -0.195334E-07 0.360E-04 0.28 28.4 T 7 -164.3596478 -0.246152E-08 0.319E-04 0.28 32.0 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.064 sec * total energy : -162.2767523 Eh change -0.6134665E-04 Eh gradient norm : 0.0023641 Eh/α predicted -0.3688944E-04 ( -39.87%) displ. norm : 0.1831528 α lambda -0.1426472E-03 maximum displ.: 0.1040976 α in ANC's #4, #3, #2, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -164.3605436 -0.164361E+03 0.363E-02 0.29 0.0 T 2 -164.3605403 0.328097E-05 0.438E-02 0.30 1.0 T 3 -164.3605496 -0.928319E-05 0.174E-02 0.29 1.0 T 4 -164.3605484 0.123589E-05 0.137E-02 0.29 1.0 T 5 -164.3605502 -0.178856E-05 0.255E-03 0.29 4.0 T 6 -164.3605503 -0.149079E-06 0.999E-04 0.29 10.2 T 7 -164.3605503 -0.164068E-07 0.775E-04 0.29 13.2 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.064 sec * total energy : -162.2768519 Eh change -0.9953266E-04 Eh gradient norm : 0.0024698 Eh/α predicted -0.7371723E-04 ( -25.94%) displ. norm : 0.1707625 α lambda -0.7760441E-04 maximum displ.: 0.0998425 α in ANC's #4, #2, #3, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -164.3603564 -0.164360E+03 0.289E-02 0.29 0.0 T 2 -164.3603530 0.337659E-05 0.359E-02 0.30 1.0 T 3 -164.3603602 -0.716420E-05 0.134E-02 0.29 1.0 T 4 -164.3603592 0.100149E-05 0.107E-02 0.29 1.0 T 5 -164.3603605 -0.127708E-05 0.179E-03 0.30 5.7 T 6 -164.3603605 -0.688396E-07 0.790E-04 0.30 12.9 T 7 -164.3603605 -0.884756E-08 0.487E-04 0.29 20.9 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.064 sec * total energy : -162.2769160 Eh change -0.6409797E-04 Eh gradient norm : 0.0036572 Eh/α predicted -0.3993420E-04 ( -37.70%) displ. norm : 0.2246692 α lambda -0.9905615E-04 maximum displ.: 0.1303174 α in ANC's #4, #2, #3, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -164.3597614 -0.164360E+03 0.351E-02 0.30 0.0 T 2 -164.3597559 0.545744E-05 0.445E-02 0.31 1.0 T 3 -164.3597665 -0.106167E-04 0.158E-02 0.30 1.0 T 4 -164.3597648 0.168347E-05 0.118E-02 0.30 1.0 T 5 -164.3597668 -0.199336E-05 0.194E-03 0.30 5.3 T 6 -164.3597669 -0.696786E-07 0.100E-03 0.30 10.2 T 7 -164.3597669 -0.118190E-07 0.495E-04 0.30 20.6 T 8 -164.3597669 -0.367208E-08 0.492E-04 0.30 20.8 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.064 sec * total energy : -162.2770022 Eh change -0.8626610E-04 Eh gradient norm : 0.0037014 Eh/α predicted -0.5202886E-04 ( -39.69%) displ. norm : 0.3312130 α lambda -0.1420607E-03 maximum displ.: 0.1918749 α in ANC's #4, #2, #3, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -164.3588507 -0.164359E+03 0.488E-02 0.31 0.0 T 2 -164.3588414 0.934039E-05 0.616E-02 0.32 1.0 T 3 -164.3588599 -0.184878E-04 0.218E-02 0.31 1.0 T 4 -164.3588566 0.329648E-05 0.144E-02 0.31 1.0 T 5 -164.3588604 -0.383875E-05 0.268E-03 0.31 3.8 T 6 -164.3588606 -0.144763E-06 0.140E-03 0.31 7.3 T 7 -164.3588606 -0.194919E-07 0.664E-04 0.31 15.4 T 8 -164.3588606 -0.369573E-08 0.670E-04 0.31 15.2 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.064 sec * total energy : -162.2771221 Eh change -0.1198543E-03 Eh gradient norm : 0.0030637 Eh/α predicted -0.7882792E-04 ( -34.23%) displ. norm : 0.4028926 α lambda -0.1513431E-03 maximum displ.: 0.2340891 α in ANC's #4, #2, #3, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -164.3580719 -0.164358E+03 0.572E-02 0.32 0.0 T 2 -164.3580613 0.106019E-04 0.719E-02 0.33 1.0 T 3 -164.3580837 -0.224039E-04 0.254E-02 0.32 1.0 T 4 -164.3580797 0.400666E-05 0.149E-02 0.32 1.0 T 5 -164.3580845 -0.476247E-05 0.336E-03 0.32 3.0 T 6 -164.3580847 -0.222994E-06 0.147E-03 0.32 6.9 T 7 -164.3580847 -0.206768E-07 0.804E-04 0.32 12.7 T 8 -164.3580847 -0.448955E-08 0.729E-04 0.32 14.0 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.064 sec * total energy : -162.2772478 Eh change -0.1256675E-03 Eh gradient norm : 0.0028248 Eh/α predicted -0.8795554E-04 ( -30.01%) displ. norm : 0.4354469 α lambda -0.1460134E-03 maximum displ.: 0.2532153 α in ANC's #4, #2, #3, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -164.3578546 -0.164358E+03 0.603E-02 0.33 0.0 T 2 -164.3578447 0.991413E-05 0.760E-02 0.34 1.0 T 3 -164.3578678 -0.231099E-04 0.266E-02 0.33 1.0 T 4 -164.3578638 0.401350E-05 0.144E-02 0.33 1.0 T 5 -164.3578686 -0.487813E-05 0.387E-03 0.33 2.6 T 6 -164.3578689 -0.281731E-06 0.133E-03 0.33 7.7 T 7 -164.3578689 -0.133417E-07 0.896E-04 0.33 11.4 T 8 -164.3578690 -0.902429E-08 0.772E-04 0.33 13.2 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.064 sec * total energy : -162.2773708 Eh change -0.1230117E-03 Eh gradient norm : 0.0031287 Eh/α predicted -0.8685509E-04 ( -29.39%) displ. norm : 0.4915407 α lambda -0.1596874E-03 maximum displ.: 0.2841102 α in ANC's #4, #2, #3, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -164.3582309 -0.164358E+03 0.673E-02 0.34 0.0 T 2 -164.3582199 0.109400E-04 0.847E-02 0.35 1.0 T 3 -164.3582482 -0.282867E-04 0.294E-02 0.34 1.0 T 4 -164.3582431 0.515435E-05 0.154E-02 0.34 1.0 T 5 -164.3582493 -0.624251E-05 0.470E-03 0.34 2.2 T 6 -164.3582497 -0.409282E-06 0.133E-03 0.34 7.7 T 7 -164.3582497 -0.199873E-08 0.979E-04 0.34 10.4 T 8 -164.3582497 -0.174443E-07 0.921E-04 0.34 11.1 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.064 sec * total energy : -162.2775053 Eh change -0.1345215E-03 Eh gradient norm : 0.0034813 Eh/α predicted -0.9913500E-04 ( -26.31%) displ. norm : 0.5494910 α lambda -0.1735652E-03 maximum displ.: 0.3130978 α in ANC's #4, #2, #3, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -164.3590063 -0.164359E+03 0.748E-02 0.35 0.0 T 2 -164.3589936 0.126438E-04 0.942E-02 0.36 1.0 T 3 -164.3590294 -0.358047E-04 0.326E-02 0.35 1.0 T 4 -164.3590221 0.733504E-05 0.172E-02 0.35 1.0 T 5 -164.3590308 -0.865724E-05 0.556E-03 0.35 1.8 T 6 -164.3590314 -0.590054E-06 0.143E-03 0.35 7.1 T 7 -164.3590313 0.835462E-08 0.108E-03 0.35 9.4 T 8 -164.3590314 -0.283853E-07 0.117E-03 0.35 8.7 T 9 -164.3590314 -0.236080E-07 0.361E-04 0.35 28.3 T 10 -164.3590314 -0.182393E-08 0.154E-04 0.35 66.2 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.064 sec * total energy : -162.2776489 Eh change -0.1435601E-03 Eh gradient norm : 0.0036604 Eh/α predicted -0.1129873E-03 ( -21.30%) displ. norm : 0.5752034 α lambda -0.1764041E-03 maximum displ.: 0.3193288 α in ANC's #4, #2, #3, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -164.3599181 -0.164360E+03 0.778E-02 0.36 0.0 T 2 -164.3599052 0.129049E-04 0.979E-02 0.37 1.0 T 3 -164.3599452 -0.400691E-04 0.340E-02 0.36 1.0 T 4 -164.3599359 0.935649E-05 0.185E-02 0.36 1.0 T 5 -164.3599467 -0.108105E-04 0.590E-03 0.36 1.7 T 6 -164.3599474 -0.693368E-06 0.153E-03 0.36 6.7 T 7 -164.3599474 0.735585E-08 0.120E-03 0.36 8.5 T 8 -164.3599474 -0.411108E-07 0.130E-03 0.36 7.9 T 9 -164.3599474 -0.189503E-07 0.378E-04 0.36 27.0 T 10 -164.3599474 -0.266314E-08 0.168E-04 0.36 60.7 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.064 sec * total energy : -162.2777977 Eh change -0.1488366E-03 Eh gradient norm : 0.0035990 Eh/α predicted -0.1173858E-03 ( -21.13%) displ. norm : 0.6211917 α lambda -0.1919211E-03 maximum displ.: 0.3317926 α in ANC's #4, #2, #3, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -164.3604291 -0.164360E+03 0.832E-02 0.37 0.0 T 2 -164.3604155 0.136188E-04 0.104E-01 0.38 1.0 T 3 -164.3604623 -0.467972E-04 0.368E-02 0.37 1.0 T 4 -164.3604505 0.118543E-04 0.208E-02 0.37 1.0 T 5 -164.3604642 -0.136849E-04 0.619E-03 0.37 1.7 T 6 -164.3604649 -0.755864E-06 0.173E-03 0.37 5.9 T 7 -164.3604649 -0.355897E-09 0.150E-03 0.37 6.8 T 8 -164.3604650 -0.644457E-07 0.130E-03 0.37 7.9 T 9 -164.3604650 -0.853845E-08 0.434E-04 0.37 23.5 T 10 -164.3604650 -0.379021E-08 0.185E-04 0.37 55.2 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.065 sec * total energy : -162.2779591 Eh change -0.1614340E-03 Eh gradient norm : 0.0036208 Eh/α predicted -0.1329906E-03 ( -17.62%) displ. norm : 0.6131060 α lambda -0.1892515E-03 maximum displ.: 0.3134342 α in ANC's #4, #2, #3, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -164.3603337 -0.164360E+03 0.808E-02 0.38 0.0 T 2 -164.3603222 0.115618E-04 0.101E-01 0.39 1.0 T 3 -164.3603660 -0.438136E-04 0.364E-02 0.38 1.0 T 4 -164.3603550 0.109737E-04 0.216E-02 0.38 1.0 T 5 -164.3603680 -0.129918E-04 0.584E-03 0.38 1.7 T 6 -164.3603686 -0.585656E-06 0.183E-03 0.38 5.6 T 7 -164.3603686 -0.159236E-07 0.173E-03 0.38 5.9 T 8 -164.3603687 -0.715796E-07 0.110E-03 0.38 9.3 T 9 -164.3603687 -0.307952E-08 0.449E-04 0.38 22.7 T 10 -164.3603687 -0.417839E-08 0.184E-04 0.38 55.5 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.065 sec * total energy : -162.2781220 Eh change -0.1628716E-03 Eh gradient norm : 0.0037605 Eh/α predicted -0.1301977E-03 ( -20.06%) displ. norm : 0.6207303 α lambda -0.1987382E-03 maximum displ.: 0.3125116 α in ANC's #2, #4, #3, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -164.3598335 -0.164360E+03 0.803E-02 0.38 0.0 T 2 -164.3598237 0.972771E-05 0.979E-02 0.40 1.0 T 3 -164.3598650 -0.412988E-04 0.377E-02 0.39 1.0 T 4 -164.3598552 0.985285E-05 0.227E-02 0.38 1.0 T 5 -164.3598674 -0.122440E-04 0.571E-03 0.39 1.8 T 6 -164.3598679 -0.461970E-06 0.206E-03 0.39 5.0 T 7 -164.3598679 -0.480404E-07 0.196E-03 0.39 5.2 T 8 -164.3598680 -0.769549E-07 0.965E-04 0.39 10.6 T 9 -164.3598680 -0.190633E-08 0.449E-04 0.39 22.7 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.064 sec * total energy : -162.2782886 Eh change -0.1665826E-03 Eh gradient norm : 0.0038761 Eh/α predicted -0.1376568E-03 ( -17.36%) displ. norm : 0.5570295 α lambda -0.1738023E-03 maximum displ.: 0.2857127 α in ANC's #2, #4, #3, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -164.3592139 -0.164359E+03 0.710E-02 0.39 0.0 T 2 -164.3592073 0.663900E-05 0.833E-02 0.40 1.0 T 3 -164.3592376 -0.303339E-04 0.354E-02 0.39 1.0 T 4 -164.3592311 0.647617E-05 0.210E-02 0.39 1.0 T 5 -164.3592399 -0.881062E-05 0.520E-03 0.39 2.0 T 6 -164.3592402 -0.289751E-06 0.214E-03 0.39 4.8 T 7 -164.3592403 -0.892869E-07 0.184E-03 0.39 5.6 T 8 -164.3592404 -0.549024E-07 0.752E-04 0.39 13.6 T 9 -164.3592404 -0.135384E-08 0.386E-04 0.39 26.5 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.065 sec * total energy : -162.2784303 Eh change -0.1417063E-03 Eh gradient norm : 0.0036891 Eh/α predicted -0.1138673E-03 ( -19.65%) displ. norm : 0.4971067 α lambda -0.1453877E-03 maximum displ.: 0.2621643 α in ANC's #2, #4, #3, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -164.3589844 -0.164359E+03 0.621E-02 0.39 0.0 T 2 -164.3589806 0.385380E-05 0.695E-02 0.40 1.0 T 3 -164.3590014 -0.208567E-04 0.330E-02 0.39 1.0 T 4 -164.3589971 0.433953E-05 0.182E-02 0.39 1.0 T 5 -164.3590036 -0.654540E-05 0.477E-03 0.40 2.1 T 6 -164.3590038 -0.201527E-06 0.214E-03 0.40 4.8 T 7 -164.3590039 -0.112113E-06 0.157E-03 0.40 6.5 T 8 -164.3590040 -0.307770E-07 0.596E-04 0.40 17.1 T 9 -164.3590040 -0.136399E-08 0.329E-04 0.40 31.0 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.065 sec * total energy : -162.2785491 Eh change -0.1188318E-03 Eh gradient norm : 0.0033516 Eh/α predicted -0.9065925E-04 ( -23.71%) displ. norm : 0.4767157 α lambda -0.1270726E-03 maximum displ.: 0.2595422 α in ANC's #2, #4, #3, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -164.3585141 -0.164359E+03 0.590E-02 0.40 0.0 T 2 -164.3585103 0.378734E-05 0.654E-02 0.40 1.0 T 3 -164.3585288 -0.184936E-04 0.319E-02 0.40 1.0 T 4 -164.3585247 0.404433E-05 0.168E-02 0.39 1.0 T 5 -164.3585309 -0.614293E-05 0.477E-03 0.40 2.1 T 6 -164.3585311 -0.207363E-06 0.211E-03 0.40 4.8 T 7 -164.3585312 -0.109798E-06 0.145E-03 0.40 7.0 T 8 -164.3585312 -0.224584E-07 0.562E-04 0.40 18.1 T 9 -164.3585312 -0.234741E-08 0.316E-04 0.40 32.3 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.065 sec * total energy : -162.2786525 Eh change -0.1033987E-03 Eh gradient norm : 0.0033716 Eh/α predicted -0.7798123E-04 ( -24.58%) displ. norm : 0.4191079 α lambda -0.1267011E-03 maximum displ.: 0.2282143 α in ANC's #2, #8, #4, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -164.3620410 -0.164362E+03 0.567E-02 0.39 0.0 T 2 -164.3620375 0.350687E-05 0.639E-02 0.40 1.0 T 3 -164.3620552 -0.176772E-04 0.304E-02 0.39 1.0 T 4 -164.3620508 0.438430E-05 0.162E-02 0.39 1.0 T 5 -164.3620570 -0.618293E-05 0.479E-03 0.39 2.1 T 6 -164.3620572 -0.255034E-06 0.198E-03 0.39 5.2 T 7 -164.3620573 -0.886312E-07 0.133E-03 0.39 7.7 T 8 -164.3620573 -0.139492E-07 0.548E-04 0.39 18.6 T 9 -164.3620573 -0.307782E-08 0.333E-04 0.39 30.7 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.065 sec * total energy : -162.2787331 Eh change -0.8055902E-04 Eh gradient norm : 0.0039689 Eh/α predicted -0.7448070E-04 ( -7.55%) displ. norm : 0.6173176 α lambda -0.1708847E-03 maximum displ.: 0.3502558 α in ANC's #2, #4, #3, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -164.3569193 -0.164357E+03 0.777E-02 0.40 0.0 T 2 -164.3569094 0.996309E-05 0.875E-02 0.41 1.0 T 3 -164.3569449 -0.355409E-04 0.413E-02 0.40 1.0 T 4 -164.3569365 0.837451E-05 0.227E-02 0.40 1.0 T 5 -164.3569483 -0.117195E-04 0.694E-03 0.40 1.5 T 6 -164.3569488 -0.580392E-06 0.261E-03 0.40 3.9 T 7 -164.3569489 -0.993429E-07 0.223E-03 0.40 4.6 T 8 -164.3569490 -0.680492E-07 0.865E-04 0.40 11.8 T 9 -164.3569490 -0.140491E-07 0.474E-04 0.40 21.5 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.065 sec * total energy : -162.2788092 Eh change -0.7610123E-04 Eh gradient norm : 0.0057220 Eh/α predicted -0.1180092E-03 ( 55.07%) displ. norm : 0.1162627 α lambda -0.7109812E-04 maximum displ.: 0.0646971 α in ANC's #2, #8, #3, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -164.3591849 -0.164359E+03 0.197E-02 0.41 0.0 T 2 -164.3591839 0.104331E-05 0.253E-02 0.41 1.0 T 3 -164.3591873 -0.346806E-05 0.908E-03 0.41 1.1 T 4 -164.3591865 0.832301E-06 0.710E-03 0.41 1.4 T 5 -164.3591875 -0.979065E-06 0.152E-03 0.41 6.7 T 6 -164.3591876 -0.696469E-07 0.704E-04 0.41 14.5 T 7 -164.3591876 -0.788472E-08 0.549E-04 0.41 18.6 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.065 sec * total energy : -162.2788651 Eh change -0.5596123E-04 Eh gradient norm : 0.0034768 Eh/α predicted -0.3603201E-04 ( -35.61%) displ. norm : 0.2858709 α lambda -0.9511985E-04 maximum displ.: 0.1651396 α in ANC's #2, #8, #3, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -164.3622759 -0.164362E+03 0.468E-02 0.41 0.0 T 2 -164.3622692 0.666552E-05 0.624E-02 0.42 1.0 T 3 -164.3622887 -0.194939E-04 0.203E-02 0.41 1.0 T 4 -164.3622838 0.494958E-05 0.160E-02 0.41 1.0 T 5 -164.3622892 -0.548369E-05 0.372E-03 0.41 2.7 T 6 -164.3622896 -0.358516E-06 0.155E-03 0.41 6.6 T 7 -164.3622896 -0.331234E-07 0.123E-03 0.41 8.3 T 8 -164.3622896 -0.802243E-08 0.467E-04 0.41 21.9 T 9 -164.3622896 -0.382681E-08 0.272E-04 0.41 37.6 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.065 sec * total energy : -162.2789277 Eh change -0.6251190E-04 Eh gradient norm : 0.0018563 Eh/α predicted -0.5144690E-04 ( -17.70%) displ. norm : 0.5181327 α lambda -0.4908615E-04 maximum displ.: 0.3045624 α in ANC's #2, #3, #4, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -164.3602347 -0.164360E+03 0.770E-02 0.42 0.0 T 2 -164.3602126 0.221011E-04 0.999E-02 0.44 1.0 T 3 -164.3602624 -0.498371E-04 0.356E-02 0.43 1.0 T 4 -164.3602550 0.746944E-05 0.268E-02 0.43 1.0 T 5 -164.3602648 -0.979854E-05 0.683E-03 0.43 1.5 T 6 -164.3602655 -0.771961E-06 0.247E-03 0.43 4.1 T 7 -164.3602657 -0.116838E-06 0.182E-03 0.43 5.6 T 8 -164.3602657 -0.112303E-07 0.704E-04 0.43 14.5 T 9 -164.3602657 -0.123133E-07 0.485E-04 0.43 21.0 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.065 sec * total energy : -162.2789652 Eh change -0.3758617E-04 Eh gradient norm : 0.0033592 Eh/α predicted -0.2747276E-04 ( -26.91%) displ. norm : 0.1378527 α lambda -0.3125337E-04 maximum displ.: 0.0822361 α in ANC's #2, #3, #7, ... * RMSD in coord.: 0.8564010 α energy gain -0.2514515E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9553890643205821E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010196 0.010282 0.010336 0.010600 0.010760 0.010896 0.010985 0.011356 0.011371 0.011415 0.011719 Highest eigenvalues 2.165412 2.253841 2.256499 2.256945 2.384631 2.394881 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -164.3613692 -0.164361E+03 0.221E-02 0.43 0.0 T 2 -164.3613682 0.944637E-06 0.291E-02 0.43 1.0 T 3 -164.3613711 -0.286155E-05 0.930E-03 0.43 1.1 T 4 -164.3613706 0.510479E-06 0.592E-03 0.43 1.7 T 5 -164.3613712 -0.596253E-06 0.195E-03 0.43 5.2 T 6 -164.3613712 -0.396830E-07 0.733E-04 0.43 13.9 T 7 -164.3613712 -0.385020E-08 0.447E-04 0.43 22.9 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.065 sec * total energy : -162.2789859 Eh change -0.2064241E-04 Eh gradient norm : 0.0023712 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0255195 α lambda -0.1167027E-04 maximum displ.: 0.0107738 α in ANC's #11, #2, #14, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -164.3617887 -0.164362E+03 0.589E-03 0.43 0.0 T 2 -164.3617887 0.807572E-08 0.477E-03 0.43 2.1 T 3 -164.3617889 -0.164973E-06 0.375E-03 0.43 2.7 T 4 -164.3617890 -0.647766E-07 0.240E-03 0.43 4.3 T 5 -164.3617890 -0.620346E-07 0.607E-04 0.43 16.8 T 6 -164.3617890 -0.569045E-08 0.174E-04 0.43 58.5 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.065 sec * total energy : -162.2789987 Eh change -0.1281450E-04 Eh gradient norm : 0.0013698 Eh/α predicted -0.7673758E-05 ( -40.12%) displ. norm : 0.1301837 α lambda -0.3282275E-04 maximum displ.: 0.0571715 α in ANC's #11, #2, #10, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -164.3623677 -0.164362E+03 0.255E-02 0.43 0.0 T 2 -164.3623682 -0.430630E-06 0.205E-02 0.43 1.0 T 3 -164.3623710 -0.285256E-05 0.174E-02 0.43 1.0 T 4 -164.3623711 -0.697379E-07 0.914E-03 0.43 1.1 T 5 -164.3623729 -0.184769E-05 0.254E-03 0.43 4.0 T 6 -164.3623730 -0.897010E-07 0.102E-03 0.43 10.0 T 7 -164.3623730 -0.182770E-07 0.553E-04 0.43 18.5 T 8 -164.3623730 -0.343942E-08 0.369E-04 0.43 27.7 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.065 sec * total energy : -162.2790200 Eh change -0.2134101E-04 Eh gradient norm : 0.0024875 Eh/α predicted -0.1653514E-04 ( -22.52%) displ. norm : 0.0245456 α lambda -0.9176312E-05 maximum displ.: 0.0124244 α in ANC's #2, #11, #10, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -164.3620386 -0.164362E+03 0.428E-03 0.43 0.0 T 2 -164.3620386 0.821370E-08 0.280E-03 0.43 3.6 T 3 -164.3620382 0.336629E-06 0.408E-03 0.43 2.5 T 4 -164.3620386 -0.419253E-06 0.142E-03 0.43 7.2 T 5 -164.3620387 -0.446413E-07 0.409E-04 0.43 25.0 T 6 -164.3620387 -0.109185E-07 0.151E-04 0.43 67.7 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.065 sec * total energy : -162.2790283 Eh change -0.8262655E-05 Eh gradient norm : 0.0019074 Eh/α predicted -0.4591215E-05 ( -44.43%) displ. norm : 0.1996891 α lambda -0.3668600E-04 maximum displ.: 0.0978218 α in ANC's #2, #11, #10, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -164.3604225 -0.164360E+03 0.335E-02 0.44 0.0 T 2 -164.3604221 0.452377E-06 0.227E-02 0.44 1.0 T 3 -164.3604137 0.840403E-05 0.274E-02 0.44 1.0 T 4 -164.3604274 -0.137336E-04 0.142E-02 0.44 1.0 T 5 -164.3604292 -0.177419E-05 0.296E-03 0.44 3.4 T 6 -164.3604294 -0.197058E-06 0.136E-03 0.44 7.5 T 7 -164.3604294 -0.354882E-07 0.652E-04 0.44 15.7 T 8 -164.3604294 0.440480E-09 0.411E-04 0.44 24.8 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.065 sec * total energy : -162.2790548 Eh change -0.2653727E-04 Eh gradient norm : 0.0021445 Eh/α predicted -0.1874513E-04 ( -29.36%) displ. norm : 0.0544694 α lambda -0.1001542E-04 maximum displ.: 0.0288739 α in ANC's #2, #11, #3, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -164.3607669 -0.164361E+03 0.898E-03 0.44 0.0 T 2 -164.3607669 -0.551323E-07 0.643E-03 0.44 1.6 T 3 -164.3607670 -0.266183E-07 0.586E-03 0.44 1.7 T 4 -164.3607670 -0.898264E-07 0.297E-03 0.44 3.4 T 5 -164.3607671 -0.774733E-07 0.438E-04 0.44 23.3 T 6 -164.3607671 -0.256813E-08 0.305E-04 0.44 33.5 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.065 sec * total energy : -162.2790639 Eh change -0.9024172E-05 Eh gradient norm : 0.0016672 Eh/α predicted -0.5025359E-05 ( -44.31%) displ. norm : 0.2282313 α lambda -0.2703069E-04 maximum displ.: 0.1225434 α in ANC's #2, #11, #7, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -164.3623010 -0.164362E+03 0.390E-02 0.45 0.0 T 2 -164.3623013 -0.301136E-06 0.297E-02 0.44 1.0 T 3 -164.3623027 -0.137878E-05 0.245E-02 0.44 1.0 T 4 -164.3623036 -0.974945E-06 0.125E-02 0.44 1.0 T 5 -164.3623049 -0.122390E-05 0.194E-03 0.44 5.3 T 6 -164.3623049 -0.553974E-07 0.115E-03 0.44 8.9 T 7 -164.3623049 -0.150809E-07 0.621E-04 0.44 16.4 T 8 -164.3623049 -0.151536E-08 0.368E-04 0.44 27.7 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.065 sec * total energy : -162.2790870 Eh change -0.2311243E-04 Eh gradient norm : 0.0011372 Eh/α predicted -0.1384077E-04 ( -40.12%) displ. norm : 0.1111556 α lambda -0.7240362E-05 maximum displ.: 0.0646275 α in ANC's #2, #7, #1, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -164.3621561 -0.164362E+03 0.183E-02 0.45 0.0 T 2 -164.3621559 0.250969E-06 0.137E-02 0.44 1.0 T 3 -164.3621559 -0.213282E-07 0.125E-02 0.44 1.0 T 4 -164.3621568 -0.889880E-06 0.771E-03 0.44 1.3 T 5 -164.3621571 -0.319553E-06 0.113E-03 0.44 9.0 T 6 -164.3621571 -0.202444E-07 0.548E-04 0.44 18.6 T 7 -164.3621571 -0.285101E-08 0.282E-04 0.44 36.2 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.065 sec * total energy : -162.2790960 Eh change -0.9006070E-05 Eh gradient norm : 0.0008514 Eh/α predicted -0.3641974E-05 ( -59.56%) displ. norm : 0.0931515 α lambda -0.8145013E-05 maximum displ.: 0.0588197 α in ANC's #2, #7, #1, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -164.3620530 -0.164362E+03 0.157E-02 0.45 0.0 T 2 -164.3620526 0.362924E-06 0.143E-02 0.44 1.0 T 3 -164.3620534 -0.713342E-06 0.939E-03 0.44 1.1 T 4 -164.3620534 -0.868420E-07 0.621E-03 0.45 1.6 T 5 -164.3620537 -0.215832E-06 0.997E-04 0.45 10.2 T 6 -164.3620537 -0.128300E-07 0.506E-04 0.44 20.2 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.065 sec * total energy : -162.2791055 Eh change -0.9506791E-05 Eh gradient norm : 0.0004961 Eh/α predicted -0.4089103E-05 ( -56.99%) displ. norm : 0.0941306 α lambda -0.6929519E-05 maximum displ.: 0.0615522 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -164.3618667 -0.164362E+03 0.149E-02 0.45 0.0 T 2 -164.3618663 0.395465E-06 0.147E-02 0.45 1.0 T 3 -164.3618671 -0.793041E-06 0.853E-03 0.45 1.2 T 4 -164.3618671 -0.509758E-08 0.590E-03 0.45 1.7 T 5 -164.3618673 -0.196827E-06 0.962E-04 0.45 10.6 T 6 -164.3618673 -0.106810E-07 0.534E-04 0.45 19.1 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.065 sec * total energy : -162.2791138 Eh change -0.8324167E-05 Eh gradient norm : 0.0006492 Eh/α predicted -0.3478630E-05 ( -58.21%) displ. norm : 0.0965912 α lambda -0.6328391E-05 maximum displ.: 0.0635908 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -164.3618149 -0.164362E+03 0.151E-02 0.45 0.0 T 2 -164.3618145 0.440740E-06 0.169E-02 0.45 1.0 T 3 -164.3618154 -0.938830E-06 0.759E-03 0.45 1.3 T 4 -164.3618153 0.983239E-07 0.576E-03 0.45 1.8 T 5 -164.3618156 -0.218645E-06 0.960E-04 0.45 10.6 T 6 -164.3618156 -0.104003E-07 0.603E-04 0.45 16.9 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.065 sec * total energy : -162.2791218 Eh change -0.7992386E-05 Eh gradient norm : 0.0006704 Eh/α predicted -0.3181038E-05 ( -60.20%) displ. norm : 0.1103672 α lambda -0.6824627E-05 maximum displ.: 0.0724942 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -164.3619768 -0.164362E+03 0.165E-02 0.45 0.0 T 2 -164.3619764 0.444029E-06 0.185E-02 0.45 1.0 T 3 -164.3619774 -0.108943E-05 0.827E-03 0.45 1.2 T 4 -164.3619773 0.142491E-06 0.602E-03 0.45 1.7 T 5 -164.3619776 -0.284625E-06 0.110E-03 0.45 9.3 T 6 -164.3619776 -0.149741E-07 0.662E-04 0.45 15.4 T 7 -164.3619776 -0.160662E-08 0.240E-04 0.45 42.6 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.065 sec * total energy : -162.2791302 Eh change -0.8390310E-05 Eh gradient norm : 0.0005484 Eh/α predicted -0.3433720E-05 ( -59.08%) displ. norm : 0.1143220 α lambda -0.6169493E-05 maximum displ.: 0.0753254 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -164.3620056 -0.164362E+03 0.166E-02 0.45 0.0 T 2 -164.3620049 0.720991E-06 0.206E-02 0.45 1.0 T 3 -164.3620064 -0.145912E-05 0.756E-03 0.45 1.3 T 4 -164.3620062 0.200431E-06 0.599E-03 0.45 1.7 T 5 -164.3620065 -0.303935E-06 0.111E-03 0.45 9.2 T 6 -164.3620065 -0.171765E-07 0.609E-04 0.45 16.8 T 7 -164.3620065 -0.111746E-08 0.254E-04 0.45 40.2 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.065 sec * total energy : -162.2791373 Eh change -0.7149773E-05 Eh gradient norm : 0.0004723 Eh/α predicted -0.3103352E-05 ( -56.60%) displ. norm : 0.0972359 α lambda -0.4534268E-05 maximum displ.: 0.0642812 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -164.3621488 -0.164362E+03 0.130E-02 0.45 0.0 T 2 -164.3621485 0.316486E-06 0.149E-02 0.45 1.0 T 3 -164.3621493 -0.762792E-06 0.644E-03 0.45 1.6 T 4 -164.3621491 0.148054E-06 0.444E-03 0.45 2.3 T 5 -164.3621494 -0.228127E-06 0.989E-04 0.45 10.3 T 6 -164.3621494 -0.139687E-07 0.450E-04 0.45 22.7 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.065 sec * total energy : -162.2791427 Eh change -0.5338357E-05 Eh gradient norm : 0.0003692 Eh/α predicted -0.2278322E-05 ( -57.32%) displ. norm : 0.0890745 α lambda -0.3966582E-05 maximum displ.: 0.0585727 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -164.3622281 -0.164362E+03 0.113E-02 0.45 0.0 T 2 -164.3622278 0.278062E-06 0.134E-02 0.45 1.0 T 3 -164.3622285 -0.625462E-06 0.545E-03 0.45 1.9 T 4 -164.3622283 0.117606E-06 0.352E-03 0.45 2.9 T 5 -164.3622285 -0.172277E-06 0.986E-04 0.45 10.4 T 6 -164.3622285 -0.807503E-08 0.394E-04 0.45 25.9 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.065 sec * total energy : -162.2791475 Eh change -0.4843541E-05 Eh gradient norm : 0.0003918 Eh/α predicted -0.1993796E-05 ( -58.84%) displ. norm : 0.0931870 α lambda -0.4127383E-05 maximum displ.: 0.0606132 α in ANC's #2, #1, #6, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 57 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0319367 Eh -20.0406 kcal/mol total RMSD : 1.4789835 a0 0.7826 Å total power (kW/mol): -1.4710475 (step) -7.1404 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 11.743 sec optimizer setup ... 0 min, 0.001 sec ( 0.010%) model hessian ... 0 min, 0.418 sec ( 3.560%) ANC generation ... 0 min, 0.028 sec ( 0.238%) coordinate transformation ... 0 min, 0.004 sec ( 0.033%) single point calculation ... 0 min, 11.155 sec ( 94.994%) optimization log ... 0 min, 0.027 sec ( 0.234%) hessian update ... 0 min, 0.005 sec ( 0.044%) rational function ... 0 min, 0.021 sec ( 0.176%) ================ final structure: ================ 96 xtb: 6.5.1 (b24c23e) N -1.95560376458830 2.78929312956781 6.49892407495127 Mo -2.07235939710544 1.07250864037282 5.52866621204306 N -3.14332020458839 0.19261441304455 6.93852893806483 C -2.52969151313053 -0.39415597652755 8.11120884107700 C -1.33878622929929 0.47441679171835 8.49625005881369 N -0.62010332012445 0.85314789003303 7.27420040349712 C 0.11743853129366 2.10429932494516 7.49099239408009 C -0.89262071776748 3.24516845415863 7.37150324629488 C 0.27825538284829 -0.21783962675740 6.84862179841333 C 0.77488508279887 0.10932533410229 5.44359957798075 N -0.25573441914734 0.85506192348079 4.75768041159438 H -0.40262990129830 4.14529878012703 6.97176124198113 H -1.30926198409310 3.51472260163747 8.35754451337142 H 0.86879497104526 2.21211719206615 6.70882245968050 H 0.61599628537577 2.09947164490592 8.46772367076734 H 0.99012603477801 -0.82853068440967 4.90543277215278 H 1.71779211175430 0.68284547842530 5.46603180076296 H -0.29380392707338 -1.14946767045422 6.81505373387420 H 1.11490828193547 -0.33371070596638 7.55210367079763 H -3.23558724701126 -0.43437136998446 8.95172889032217 H -2.22032365655414 -1.43376754124080 7.90193489841649 H -1.71985234880576 1.38445997810002 8.96584902258724 H -0.67201060238916 -0.04214620848554 9.19827658544086 C -3.00195722108744 3.77443700504403 6.41615092860503 C -2.73033389959341 4.86544569411212 5.35412957742059 O -3.88622648121369 4.97132045271853 4.51667004861818 C -3.79362481331883 4.66159852957078 3.24156712316406 O -2.76500579672543 4.52647885216722 2.61475003861670 C -5.15274486439323 4.63825751967058 2.59507851724910 N -5.98586740124528 3.69574629384899 2.96407904667284 C -7.17570476624082 3.66273060518870 2.34916250276757 N -7.62294269611060 4.49122833114519 1.45643648606590 C -6.79798806441503 5.49136069391270 1.07300684487781 C -7.23574865667015 6.42862825752102 0.11705468810038 C -6.39521188826799 7.43134242511650 -0.28288647731250 C -5.09796861437537 7.54080874217608 0.24815942383635 C -4.64662746543757 6.64953029327990 1.18304490642745 C -5.48755929085592 5.60489319872505 1.61614296769277 C 0.05875141322950 0.94331586015288 3.35403249940704 C -1.03335370852451 1.60202322149034 2.51572908653405 O -2.17749995612943 0.78568731892178 2.35584629551684 C -3.04520063910491 0.73839771596561 3.50640222168012 O -2.62675021478793 -0.32537274498831 4.30081177337781 C -4.47341725288289 0.56703228939195 3.00619506260222 N -5.26863640255681 -0.18418296036422 3.74335060190467 C -6.53323099388798 -0.34268924312962 3.34703596249353 N -7.07364535517950 0.09426506731148 2.25067823142305 C -6.29343677658880 0.87984504369889 1.46664305178506 C -6.84505148870308 1.37877024220523 0.27086277017955 C -6.11216634681064 2.21475476775625 -0.52607788832368 C -4.81792799290417 2.59129192088200 -0.14354187204910 C -4.25562330978812 2.10731607891841 1.00908025985884 C -4.96241732618391 1.21323809710486 1.83312135790944 C -4.49861982708874 -0.24392352787360 6.75965917530973 C -5.51432109831844 0.53992768353854 7.61750855171135 O -5.81796423212549 1.82234086444909 7.07035521504951 C -6.83881825124521 1.89732744929636 6.22991909175129 O -7.49111637151790 0.93551902697461 5.87564671804194 C -7.13233722570384 3.31032214254870 5.83960018947559 N -6.23711793443009 4.19908850768056 6.21183125110507 C -6.43137640218684 5.46460814871388 5.83964920860767 N -7.41482344525743 5.92812189732698 5.12331941234202 C -8.38427717214266 5.05828943811227 4.77359642588201 C -9.49330504640042 5.53087911905200 4.04260387652563 C -10.50578021260329 4.67466301048984 3.71299211364726 C -10.45650825198675 3.32581840991236 4.10507766592544 C -9.38998833701689 2.83358006884244 4.80739979919633 C -8.31530487400276 3.68129233230549 5.14797780945578 H -3.16835356700346 4.24951898206756 7.39271288165959 H -3.92260244930040 3.27595481133013 6.10990463235121 H -1.87353618178209 4.57547519547508 4.73634681354148 H -2.57263346647205 5.85556629811793 5.78958079081655 H -7.82643093951819 2.85056566425370 2.64136365051289 H -8.23378577933392 6.32195998432972 -0.27641440222021 H -6.72452298962163 8.15128114694647 -1.01645020914455 H -4.45579952738645 8.34058617279956 -0.08729152718869 H -3.65023042432819 6.72195099097105 1.59151262751355 H 0.21471343068858 -0.07118109238255 2.94199685380549 H 0.98962513654199 1.51978280026798 3.21215499702777 H -0.66234294392827 1.76508007977854 1.49845581553762 H -1.32752884974237 2.56538631050218 2.95892387549306 H -7.15633654441445 -0.93715385947964 4.00357187672831 H -7.85777841845326 1.09847828583785 0.02624853767672 H -6.53328244086736 2.60512473366240 -1.44039397547667 H -4.25976386168909 3.27912017192096 -0.76200900418160 H -3.27356851890236 2.43240929025839 1.30622155941025 H -4.77301895510126 -0.12421868166734 5.70561830286577 H -4.59848968277830 -1.30962775226717 7.02245714980503 H -6.44281734582106 -0.03664979780302 7.69247731321833 H -5.11329531705224 0.75551402091366 8.61052180690037 H -5.68195635302762 6.17298625711561 6.16577177570284 H -9.51136698336263 6.57453128294127 3.77156775447220 H -11.35783116870332 5.03116296508959 3.15525282898822 H -11.27321154005795 2.66978201746336 3.84582689664421 H -9.35242480610868 1.79735134781896 5.10181090711374 N -3.10059200852944 1.93701643997311 4.23351571232925 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9754 N1-C8=1.4488 N1-C24=1.4395 Mo2-N1=1.9754 Mo2-N3=1.9771 Mo2-N6=2.2812 Mo2-N11=1.9854 Mo2-C42=2.2688 Mo2-O43=1.9414 Mo2-N96=1.8660 N3-Mo2=1.9771 N3-C4=1.4478 N3-C54=1.4351 C4-N3=1.4478 C4-C5=1.5235 C4-H20=1.0984 C4-H21=1.1047 C5-C4=1.5235 C5-N6=1.4674 C5-H22=1.0927 C5-H23=1.0974 N6-Mo2=2.2812 N6-C5=1.4674 N6-C7=1.4685 N6-C9=1.4612 C7-N6=1.4685 C7-C8=1.5284 C7-H14=1.0899 C7-H15=1.0966 C8-N1=1.4488 C8-C7=1.5284 C8-H12=1.1001 C8-H13=1.1039 C9-N6=1.4612 C9-C10=1.5257 C9-H18=1.0938 C9-H19=1.0992 C10-C9=1.5257 C10-N11=1.4453 C10-H16=1.1025 C10-H17=1.1039 N11-Mo2=1.9854 N11-C10=1.4453 N11-C39=1.4412 H12-C8=1.1001 H13-C8=1.1039 H14-C7=1.0899 H15-C7=1.0966 H16-C10=1.1025 H17-C10=1.1039 H18-C9=1.0938 H19-C9=1.0992 H20-C4=1.0984 H21-C4=1.1047 H22-C5=1.0927 H23-C5=1.0974 C24-N1=1.4395 C24-C25=1.5466 C24-H69=1.0987 C24-H70=1.0908 C25-C24=1.5466 C25-O26=1.4313 C25-H71=1.0954 C25-H72=1.0931 O26-C25=1.4313 O26-C27=1.3154 C27-O26=1.3154 C27-O28=1.2121 C27-C29=1.5052 O28-C27=1.2121 C29-C27=1.5052 C29-N30=1.3109 C29-C38=1.4159 N30-C29=1.3109 N30-C31=1.3397 C31-N30=1.3397 C31-N32=1.2975 C31-H73=1.0809 N32-C31=1.2975 N32-C33=1.3520 C33-N32=1.3520 C33-C34=1.4085 C33-C38=1.4231 C34-C33=1.4085 C34-C35=1.3682 C34-H74=1.0781 C35-C34=1.3682 C35-C36=1.4060 C35-H75=1.0793 C36-C35=1.4060 C36-C37=1.3682 C36-H76=1.0791 C37-C36=1.3682 C37-C38=1.4093 C37-H77=1.0793 C38-C29=1.4159 C38-C33=1.4231 C38-C37=1.4093 C39-N11=1.4412 C39-C40=1.5262 C39-H78=1.1060 C39-H79=1.1041 C40-C39=1.5262 C40-O41=1.4146 C40-H80=1.0950 C40-H81=1.1005 O41-C40=1.4146 O41-C42=1.4418 C42-Mo2=2.2688 C42-O41=1.4418 C42-O43=1.3920 C42-C44=1.5229 C42-N96=1.4030 O43-Mo2=1.9414 O43-C42=1.3920 C44-C42=1.5229 C44-N45=1.3191 C44-C53=1.4258 N45-C44=1.3191 N45-C46=1.3347 C46-N45=1.3347 C46-N47=1.2981 C46-H82=1.0829 N47-C46=1.2981 N47-C48=1.3567 C48-N47=1.3567 C48-C49=1.4082 C48-C53=1.4202 C49-C48=1.4082 C49-C50=1.3679 C49-H83=1.0789 C50-C49=1.3679 C50-C51=1.4011 C50-H84=1.0797 C51-C50=1.4011 C51-C52=1.3708 C51-H85=1.0804 C52-C51=1.3708 C52-C53=1.4064 C52-H86=1.0763 C53-C44=1.4258 C53-C48=1.4202 C53-C52=1.4064 C54-N3=1.4351 C54-C55=1.5434 C54-H87=1.0957 C54-H88=1.1022 C55-C54=1.5434 C55-O56=1.4269 C55-H89=1.0955 C55-H90=1.0924 O56-C55=1.4269 O56-C57=1.3244 C57-O56=1.3244 C57-O58=1.2149 C57-C59=1.4950 O58-C57=1.2149 C59-C57=1.4950 C59-N60=1.3152 C59-C68=1.4196 N60-C59=1.3152 N60-C61=1.3333 C61-N60=1.3333 C61-N62=1.3020 C61-H91=1.0816 N62-C61=1.3020 N62-C63=1.3486 C63-N62=1.3486 C63-C64=1.4098 C63-C68=1.4286 C64-C63=1.4098 C64-C65=1.3663 C64-H92=1.0784 C65-C64=1.3663 C65-C66=1.4055 C65-H93=1.0790 C66-C65=1.4055 C66-C67=1.3686 C66-H94=1.0792 C67-C66=1.3686 C67-C68=1.4105 C67-H95=1.0779 C68-C59=1.4196 C68-C63=1.4286 C68-C67=1.4105 H69-C24=1.0987 H70-C24=1.0908 H71-C25=1.0954 H72-C25=1.0931 H73-C31=1.0809 H74-C34=1.0781 H75-C35=1.0793 H76-C36=1.0791 H77-C37=1.0793 H78-C39=1.1060 H79-C39=1.1041 H80-C40=1.0950 H81-C40=1.1005 H82-C46=1.0829 H83-C49=1.0789 H84-C50=1.0797 H85-C51=1.0804 H86-C52=1.0763 H87-C54=1.0957 H88-C54=1.1022 H89-C55=1.0955 H90-C55=1.0924 H91-C61=1.0816 H92-C64=1.0784 H93-C65=1.0790 H94-C66=1.0792 H95-C67=1.0779 N96-Mo2=1.8660 N96-C42=1.4030 C H Rav=1.0909 sigma=0.0098 Rmin=1.0763 Rmax=1.1060 39 C C Rav=1.4375 sigma=0.0600 Rmin=1.3663 Rmax=1.5466 30 N C Rav=1.3803 sigma=0.0629 Rmin=1.2975 Rmax=1.4685 22 O C Rav=1.3526 sigma=0.0856 Rmin=1.2121 Rmax=1.4418 9 Mo C Rav=2.2688 sigma=0.0000 Rmin=2.2688 Rmax=2.2688 1 Mo N Rav=2.0170 sigma=0.1392 Rmin=1.8660 Rmax=2.2812 5 Mo O Rav=1.9414 sigma=0.0000 Rmin=1.9414 Rmax=1.9414 1 selected bond angles (degree) -------------------- C8-N1-Mo2=127.78 C24-N1-Mo2=121.57 C24-N1-C8=110.65 N3-Mo2-N1= 93.93 N6-Mo2-N1= 70.74 N6-Mo2-N3= 75.90 N11-Mo2-N1=103.41 N11-Mo2-N3=136.37 N11-Mo2-N6= 72.79 C42-Mo2-N1=126.24 C42-Mo2-N3=109.74 C42-Mo2-N6=160.19 C42-Mo2-N11= 91.72 O43-Mo2-N1=162.42 O43-Mo2-N3= 88.62 O43-Mo2-N6=126.62 O43-Mo2-N11= 86.38 O43-Mo2-C42= 37.61 N96-Mo2-N1= 88.33 N96-Mo2-N3=113.74 N96-Mo2-N6=157.88 N96-Mo2-N11=106.58 N96-Mo2-C42= 38.12 N96-Mo2-O43= 74.77 C4-N3-Mo2=121.90 C54-N3-Mo2=123.92 C54-N3-C4=112.21 C5-C4-N3=107.76 H20-C4-N3=111.24 H20-C4-C5=109.26 H21-C4-N3=110.28 H21-C4-C5=111.44 H21-C4-H20=106.89 N6-C5-C4=108.63 H22-C5-C4=108.11 H22-C5-N6=108.29 H23-C5-C4=111.61 H23-C5-N6=110.90 H23-C5-H22=109.21 C5-N6-Mo2=110.50 C7-N6-Mo2=110.53 C7-N6-C5=110.06 C9-N6-Mo2=103.83 C9-N6-C5=110.76 C9-N6-C7=111.02 C8-C7-N6=107.01 H14-C7-N6=108.94 H14-C7-C8=109.00 H15-C7-N6=110.86 H15-C7-C8=111.92 H15-C7-H14=109.04 C7-C8-N1=107.28 H12-C8-N1=111.43 H12-C8-C7=110.17 H13-C8-N1=109.75 H13-C8-C7=111.21 H13-C8-H12=107.03 C10-C9-N6=108.13 H18-C9-N6=108.16 H18-C9-C10=108.94 H19-C9-N6=111.03 H19-C9-C10=111.36 H19-C9-H18=109.14 N11-C10-C9=108.40 H16-C10-C9=109.31 H16-C10-N11=110.27 H17-C10-C9=111.76 H17-C10-N11=110.53 H17-C10-H16=106.57 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8= 94.80 N3-Mo2-N1-C24=275.67 N6-Mo2-N1-C8= 21.22 N6-Mo2-N1-C24=202.09 N11-Mo2-N1-C8=315.14 N11-Mo2-N1-C24=136.02 C42-Mo2-N1-C8=212.84 C42-Mo2-N1-C24= 33.72 O43-Mo2-N1-C8=192.66 O43-Mo2-N1-C24= 13.53 N96-Mo2-N1-C8=208.49 N96-Mo2-N1-C24= 29.36 C4-N3-Mo2-N1=277.25 C4-N3-Mo2-N6=346.26 C4-N3-Mo2-N11= 31.38 C4-N3-Mo2-C42=146.39 C4-N3-Mo2-O43=114.67 C4-N3-Mo2-N96=187.35 C54-N3-Mo2-N1=114.49 C54-N3-Mo2-N6=183.50 C54-N3-Mo2-N11=228.62 C54-N3-Mo2-C42=343.63 C54-N3-Mo2-O43=311.91 C54-N3-Mo2-N96= 24.59 C5-C4-N3-Mo2= 35.52 C5-C4-N3-C54=200.12 H20-C4-N3-Mo2=155.26 H20-C4-N3-C54=319.86 H21-C4-N3-Mo2=273.68 H21-C4-N3-C54= 78.28 N6-C5-C4-N3=317.85 N6-C5-C4-H20=196.86 N6-C5-C4-H21= 78.97 H22-C5-C4-N3= 75.15 H22-C5-C4-H20=314.16 H22-C5-C4-H21=196.27 H23-C5-C4-N3=195.27 H23-C5-C4-H20= 74.28 H23-C5-C4-H21=316.39 C5-N6-Mo2-N1= 87.39 C5-N6-Mo2-N3=348.03 C5-N6-Mo2-N11=198.82 C5-N6-Mo2-C42=238.74 C5-N6-Mo2-O43=270.60 C5-N6-Mo2-N96=107.02 C7-N6-Mo2-N1=325.32 C7-N6-Mo2-N3=225.96 C7-N6-Mo2-N11= 76.74 C7-N6-Mo2-C42=116.66 C7-N6-Mo2-O43=148.53 C7-N6-Mo2-N96=344.95 C9-N6-Mo2-N1=206.19 C9-N6-Mo2-N3=106.83 C9-N6-Mo2-N11=317.62 C9-N6-Mo2-C42=357.54 C9-N6-Mo2-O43= 29.41 C9-N6-Mo2-N96=225.82 Mo2-N6-C5-C4= 32.55 Mo2-N6-C5-H22=275.36 Mo2-N6-C5-H23=155.56 C7-N6-C5-C4=154.91 C7-N6-C5-H22= 37.72 C7-N6-C5-H23=277.92 C9-N6-C5-C4=278.05 C9-N6-C5-H22=160.87 C9-N6-C5-H23= 41.06 C8-C7-N6-Mo2= 43.00 C8-C7-N6-C5=280.66 C8-C7-N6-C9=157.67 H14-C7-N6-Mo2=285.29 H14-C7-N6-C5=162.95 H14-C7-N6-C9= 39.96 H15-C7-N6-Mo2=165.30 H15-C7-N6-C5= 42.97 H15-C7-N6-C9=279.97 C7-C8-N1-Mo2=356.43 C7-C8-N1-C24=175.63 H12-C8-N1-Mo2=117.10 H12-C8-N1-C24=296.30 H13-C8-N1-Mo2=235.47 H13-C8-N1-C24= 54.68 N1-C8-C7-N6=332.84 N1-C8-C7-H14= 90.51 N1-C8-C7-H15=211.20 H12-C8-C7-N6=211.37 H12-C8-C7-H14=329.04 H12-C8-C7-H15= 89.74 H13-C8-C7-N6= 92.86 H13-C8-C7-H14=210.53 H13-C8-C7-H15=331.23 C10-C9-N6-Mo2= 50.06 C10-C9-N6-C5=168.69 C10-C9-N6-C7=291.27 H18-C9-N6-Mo2=292.23 H18-C9-N6-C5= 50.85 H18-C9-N6-C7=173.44 H19-C9-N6-Mo2=172.50 H19-C9-N6-C5=291.13 H19-C9-N6-C7= 53.71 N11-C10-C9-N6=329.45 N11-C10-C9-H18= 86.78 N11-C10-C9-H19=207.21 H16-C10-C9-N6=209.22 H16-C10-C9-H18=326.55 H16-C10-C9-H19= 86.98 H17-C10-C9-N6= 91.50 H17-C10-C9-H18=208.83 H17-C10-C9-H19=329.26 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 273 : : # atomic orbitals 272 : : # shells 154 : : # electrons 292 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -164.3622285 -0.164362E+03 0.188E-04 0.45 0.0 T 2 -164.3622285 0.253380E-09 0.262E-04 0.45 39.0 T 3 -164.3622285 -0.555360E-09 0.947E-05 0.45 107.8 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7679129 -20.8960 ... ... ... ... 140 2.0000 -0.3887532 -10.5785 141 2.0000 -0.3857475 -10.4967 142 2.0000 -0.3770468 -10.2600 143 2.0000 -0.3675917 -10.0027 144 2.0000 -0.3557072 -9.6793 145 2.0000 -0.3508650 -9.5475 146 1.9997 -0.3451894 -9.3931 (HOMO) 147 0.0003 -0.3287399 -8.9455 (LUMO) 148 -0.3172073 -8.6316 149 -0.2936835 -7.9915 150 -0.2766432 -7.5278 151 -0.2740403 -7.4570 ... ... ... 272 1.9795162 53.8654 ------------------------------------------------------------- HL-Gap 0.0164495 Eh 0.4476 eV Fermi-level -0.3369634 Eh -9.1692 eV SCC (total) 0 d, 0 h, 0 min, 0.129 sec SCC setup ... 0 min, 0.003 sec ( 2.138%) Dispersion ... 0 min, 0.003 sec ( 2.278%) classical contributions ... 0 min, 0.000 sec ( 0.228%) integral evaluation ... 0 min, 0.015 sec ( 11.357%) iterations ... 0 min, 0.042 sec ( 32.541%) molecular gradient ... 0 min, 0.065 sec ( 50.376%) printout ... 0 min, 0.001 sec ( 1.053%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -162.279147526713 Eh :: :: total w/o Gsasa/hb -162.239364282550 Eh :: :: gradient norm 0.000391686513 Eh/a0 :: :: HOMO-LUMO gap 0.447614849634 eV :: ::.................................................:: :: SCC energy -164.362228515985 Eh :: :: -> isotropic ES 0.363285456587 Eh :: :: -> anisotropic ES -0.027241055528 Eh :: :: -> anisotropic XC 0.089452535873 Eh :: :: -> dispersion -0.166780251216 Eh :: :: -> Gsolv -0.093499836655 Eh :: :: -> Gelec -0.053716592492 Eh :: :: -> Gsasa -0.044307124035 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.071905153197 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00039 estimated CPU time 39.88 min estimated wall time 4.99 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -12.50 13.44 20.53 22.34 30.15 40.37 eigval : 44.80 46.39 52.05 56.12 59.46 63.51 eigval : 65.52 68.99 78.57 83.84 86.25 96.60 eigval : 104.72 120.49 124.14 131.99 145.82 150.13 eigval : 154.26 162.79 166.80 171.56 175.74 179.74 eigval : 182.18 194.21 200.37 203.99 217.32 230.28 eigval : 233.48 246.27 248.75 256.52 260.77 265.66 eigval : 274.11 288.82 297.21 302.62 319.97 325.23 eigval : 334.00 338.32 351.66 360.29 368.08 370.91 eigval : 374.45 379.28 387.22 394.48 402.57 416.20 eigval : 417.44 420.44 422.45 429.02 431.48 440.61 eigval : 449.61 452.04 471.47 473.52 493.21 497.22 eigval : 499.34 510.49 513.38 516.79 518.91 524.75 eigval : 529.83 552.01 552.17 573.37 574.86 585.08 eigval : 602.80 612.96 622.19 632.91 640.08 647.13 eigval : 648.57 652.91 688.26 698.47 704.68 755.29 eigval : 763.38 765.03 769.04 773.08 774.14 779.75 eigval : 780.11 781.03 800.46 804.80 805.33 806.05 eigval : 829.35 843.29 853.44 858.47 869.86 877.82 eigval : 879.68 884.39 890.08 890.66 892.48 898.84 eigval : 898.95 913.30 916.10 917.57 920.00 923.65 eigval : 926.01 928.83 929.70 933.25 933.57 942.57 eigval : 952.67 966.11 979.64 987.20 994.56 1001.84 eigval : 1020.36 1022.09 1026.92 1036.49 1039.47 1046.76 eigval : 1055.34 1060.20 1063.40 1067.88 1069.31 1076.25 eigval : 1079.79 1090.90 1097.25 1099.12 1111.76 1120.97 eigval : 1131.38 1134.92 1138.12 1139.02 1142.99 1144.80 eigval : 1146.36 1154.19 1161.75 1165.65 1176.95 1177.66 eigval : 1181.58 1183.75 1190.64 1196.72 1202.86 1203.04 eigval : 1205.40 1219.37 1220.16 1224.68 1225.66 1227.80 eigval : 1232.06 1233.29 1234.54 1240.84 1241.79 1242.15 eigval : 1244.72 1251.07 1253.64 1261.55 1280.31 1296.96 eigval : 1298.71 1302.67 1309.88 1314.07 1315.81 1316.73 eigval : 1322.75 1325.47 1326.59 1327.48 1329.99 1332.73 eigval : 1336.53 1338.18 1340.43 1345.61 1345.89 1351.95 eigval : 1359.16 1380.98 1389.65 1390.10 1403.35 1407.47 eigval : 1414.44 1425.82 1431.63 1433.36 1436.09 1438.43 eigval : 1440.36 1448.12 1450.85 1454.88 1476.44 1479.81 eigval : 1482.52 1488.05 1491.30 1499.14 1533.32 1534.57 eigval : 1539.17 1549.86 1559.18 1562.96 1598.72 1599.04 eigval : 1602.75 1697.93 1715.85 2790.95 2794.18 2801.08 eigval : 2803.59 2821.91 2843.20 2848.47 2861.61 2869.49 eigval : 2873.01 2889.85 2892.18 2910.15 2918.62 2928.89 eigval : 2930.40 2932.01 2934.84 2944.68 2955.57 2970.03 eigval : 2977.45 2990.78 3003.51 3045.51 3064.06 3069.01 eigval : 3078.34 3089.17 3090.32 3093.32 3094.73 3100.76 eigval : 3102.99 3103.69 3110.83 3114.09 3121.18 3143.24 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7679127 -20.8960 ... ... ... ... 134 2.0000 -0.4197775 -11.4227 135 2.0000 -0.4134783 -11.2513 136 2.0000 -0.4106640 -11.1747 137 2.0000 -0.4095257 -11.1438 138 2.0000 -0.3947172 -10.7408 139 2.0000 -0.3897008 -10.6043 140 2.0000 -0.3887531 -10.5785 141 2.0000 -0.3857474 -10.4967 142 2.0000 -0.3770467 -10.2600 143 2.0000 -0.3675916 -10.0027 144 2.0000 -0.3557072 -9.6793 145 2.0000 -0.3508650 -9.5475 146 1.9997 -0.3451894 -9.3931 (HOMO) 147 0.0003 -0.3287398 -8.9455 (LUMO) 148 -0.3172073 -8.6317 149 -0.2936834 -7.9915 150 -0.2766431 -7.5278 151 -0.2740402 -7.4570 152 -0.2669872 -7.2651 153 -0.2608775 -7.0988 154 -0.2586176 -7.0373 155 -0.2566889 -6.9849 156 -0.2557011 -6.9580 157 -0.2303812 -6.2690 ... ... ... 272 1.9795167 53.8654 ------------------------------------------------------------- HL-Gap 0.0164496 Eh 0.4476 eV Fermi-level -0.3369634 Eh -9.1692 eV # Z covCN q C6AA α(0) 1 7 N 2.676 -0.295 27.588 7.801 2 42 Mo 6.390 0.840 343.537 38.121 3 7 N 2.675 -0.285 27.345 7.766 4 6 C 3.825 0.005 20.470 6.438 5 6 C 3.795 -0.026 21.038 6.531 6 7 N 3.508 -0.101 23.219 7.157 7 6 C 3.794 -0.028 21.089 6.539 8 6 C 3.796 -0.001 20.609 6.464 9 6 C 3.846 -0.019 20.877 6.499 10 6 C 3.833 0.015 20.302 6.411 11 7 N 2.674 -0.287 27.401 7.774 12 1 H 0.923 0.064 2.159 2.298 13 1 H 0.923 0.060 2.196 2.317 14 1 H 0.925 0.091 1.871 2.139 15 1 H 0.924 0.090 1.881 2.145 16 1 H 0.923 0.054 2.267 2.355 17 1 H 0.923 0.053 2.284 2.363 18 1 H 0.924 0.085 1.932 2.174 19 1 H 0.923 0.084 1.940 2.178 20 1 H 0.923 0.062 2.173 2.305 21 1 H 0.922 0.049 2.327 2.386 22 1 H 0.924 0.094 1.840 2.121 23 1 H 0.924 0.087 1.913 2.163 24 6 C 3.833 -0.015 20.815 6.491 25 6 C 3.693 0.060 19.734 6.356 26 8 O 1.705 -0.248 18.114 5.746 27 6 C 2.717 0.368 20.754 7.457 28 8 O 0.856 -0.447 22.634 6.379 29 6 C 2.973 0.121 25.337 8.257 30 7 N 1.837 -0.302 28.678 7.936 31 6 C 2.910 0.178 24.187 8.064 32 7 N 1.837 -0.275 27.981 7.839 33 6 C 2.993 0.107 25.618 8.303 34 6 C 2.917 -0.039 28.977 8.827 35 6 C 2.917 -0.015 28.390 8.737 36 6 C 2.916 -0.020 28.512 8.756 37 6 C 2.913 -0.031 28.780 8.797 38 6 C 2.979 -0.018 28.447 8.749 39 6 C 3.808 0.021 20.217 6.401 40 6 C 3.699 0.092 19.207 6.268 41 8 O 1.698 -0.391 20.652 6.136 42 6 C 4.471 0.408 14.725 5.450 43 8 O 1.649 -0.517 23.266 6.511 44 6 C 2.980 0.157 24.598 8.135 45 7 N 1.837 -0.323 29.220 8.011 46 6 C 2.901 0.175 24.242 8.073 47 7 N 1.838 -0.309 28.869 7.962 48 6 C 2.999 0.110 25.559 8.293 49 6 C 2.921 -0.056 29.394 8.891 50 6 C 2.916 -0.031 28.785 8.798 51 6 C 2.917 -0.041 29.007 8.832 52 6 C 2.915 -0.042 29.048 8.838 53 6 C 2.974 0.010 27.785 8.646 54 6 C 3.811 -0.005 20.662 6.470 55 6 C 3.702 0.058 19.747 6.354 56 8 O 1.705 -0.234 17.873 5.708 57 6 C 2.728 0.346 21.123 7.524 58 8 O 0.856 -0.456 22.838 6.407 59 6 C 2.967 0.106 25.663 8.309 60 7 N 1.840 -0.259 27.582 7.783 61 6 C 2.905 0.161 24.518 8.119 62 7 N 1.838 -0.267 27.786 7.812 63 6 C 2.993 0.108 25.597 8.299 64 6 C 2.918 -0.044 29.097 8.846 65 6 C 2.916 -0.017 28.428 8.743 66 6 C 2.916 -0.023 28.569 8.765 67 6 C 2.912 -0.041 29.014 8.833 68 6 C 2.975 -0.006 28.158 8.704 69 1 H 0.923 0.059 2.217 2.328 70 1 H 0.924 0.119 1.624 1.993 71 1 H 0.924 0.078 2.001 2.212 72 1 H 0.924 0.079 1.992 2.207 73 1 H 0.926 0.037 2.486 2.466 74 1 H 0.926 0.079 1.990 2.206 75 1 H 0.926 0.081 1.972 2.196 76 1 H 0.926 0.075 2.032 2.229 77 1 H 0.926 0.047 2.355 2.400 78 1 H 0.922 0.046 2.368 2.406 79 1 H 0.923 0.041 2.433 2.440 80 1 H 0.924 0.046 2.371 2.408 81 1 H 0.923 0.061 2.188 2.313 82 1 H 0.925 0.041 2.435 2.440 83 1 H 0.926 0.062 2.177 2.307 84 1 H 0.926 0.061 2.187 2.313 85 1 H 0.926 0.046 2.368 2.406 86 1 H 0.926 0.044 2.402 2.424 87 1 H 0.924 0.109 1.707 2.043 88 1 H 0.923 0.045 2.387 2.416 89 1 H 0.924 0.067 2.124 2.279 90 1 H 0.924 0.088 1.895 2.153 91 1 H 0.925 0.053 2.289 2.366 92 1 H 0.926 0.073 2.054 2.241 93 1 H 0.926 0.079 1.986 2.204 94 1 H 0.926 0.072 2.059 2.244 95 1 H 0.926 0.063 2.159 2.298 96 7 N 1.792 -0.558 36.250 8.918 Mol. C6AA /au·bohr⁶ : 124467.092129 Mol. C8AA /au·bohr⁸ : 3323944.502908 Mol. α(0) /au : 553.919998 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 3.304 -- 24 C 1.026 8 C 1.009 2 Mo 0.980 2 42 Mo 6.937 -- 96 N 1.498 11 N 1.043 3 N 0.995 1 N 0.980 43 O 0.790 6 N 0.472 3 7 N 3.296 -- 54 C 1.026 4 C 1.003 2 Mo 0.995 4 6 C 3.985 -- 3 N 1.003 5 C 0.991 20 H 0.957 21 H 0.945 5 6 C 3.962 -- 4 C 0.991 6 N 0.966 23 H 0.960 22 H 0.952 6 7 N 3.507 -- 9 C 0.972 5 C 0.966 7 C 0.965 2 Mo 0.472 7 6 C 3.960 -- 8 C 0.988 6 N 0.965 15 H 0.962 14 H 0.950 8 6 C 3.984 -- 1 N 1.009 7 C 0.988 12 H 0.952 13 H 0.948 9 6 C 3.966 -- 10 C 0.989 6 N 0.972 19 H 0.960 18 H 0.946 10 6 C 3.984 -- 11 N 1.006 9 C 0.989 17 H 0.952 16 H 0.950 11 7 N 3.306 -- 2 Mo 1.043 39 C 1.012 10 C 1.006 12 1 H 0.993 -- 8 C 0.952 13 1 H 0.994 -- 8 C 0.948 14 1 H 0.991 -- 7 C 0.950 15 1 H 0.991 -- 7 C 0.962 16 1 H 0.996 -- 10 C 0.950 17 1 H 0.997 -- 10 C 0.952 18 1 H 0.992 -- 9 C 0.946 19 1 H 0.992 -- 9 C 0.960 20 1 H 0.994 -- 4 C 0.957 21 1 H 0.996 -- 4 C 0.945 22 1 H 0.990 -- 5 C 0.952 23 1 H 0.992 -- 5 C 0.960 24 6 C 3.977 -- 1 N 1.026 25 C 0.963 69 H 0.957 70 H 0.922 25 6 C 3.897 -- 72 H 0.968 24 C 0.963 71 H 0.956 26 O 0.916 26 8 O 2.348 -- 27 C 1.189 25 C 0.916 28 O 0.181 27 6 C 3.914 -- 28 O 1.689 26 O 1.189 29 C 0.938 28 8 O 2.004 -- 27 C 1.689 26 O 0.181 29 6 C 3.966 -- 30 N 1.500 38 C 1.252 27 C 0.938 30 7 N 3.046 -- 29 C 1.500 31 C 1.301 31 6 C 3.964 -- 32 N 1.546 30 N 1.301 73 H 0.951 32 7 N 3.054 -- 31 C 1.546 33 C 1.269 33 6 C 3.974 -- 34 C 1.273 32 N 1.269 38 C 1.231 34 6 C 3.984 -- 35 C 1.555 33 C 1.273 74 H 0.963 37 C 0.117 35 6 C 3.984 -- 34 C 1.555 36 C 1.317 75 H 0.965 36 6 C 3.986 -- 37 C 1.558 35 C 1.317 76 H 0.966 37 6 C 3.988 -- 36 C 1.558 38 C 1.276 77 H 0.966 34 C 0.117 38 6 C 3.986 -- 37 C 1.276 29 C 1.252 33 C 1.231 39 6 C 3.989 -- 11 N 1.012 40 C 0.984 79 H 0.954 78 H 0.945 40 6 C 3.946 -- 39 C 0.984 41 O 0.969 80 H 0.969 81 H 0.930 41 8 O 2.059 -- 40 C 0.969 42 C 0.867 42 6 C 3.928 -- 96 N 1.027 43 O 0.966 44 C 0.899 41 O 0.867 43 8 O 2.071 -- 42 C 0.966 2 Mo 0.790 44 6 C 3.945 -- 45 N 1.455 53 C 1.219 42 C 0.899 45 7 N 3.074 -- 44 C 1.455 46 C 1.319 46 6 C 3.964 -- 47 N 1.538 45 N 1.319 82 H 0.954 47 7 N 3.030 -- 46 C 1.538 48 C 1.248 48 6 C 3.973 -- 49 C 1.280 53 C 1.251 47 N 1.248 49 6 C 3.982 -- 50 C 1.541 48 C 1.280 83 H 0.966 52 C 0.116 50 6 C 3.981 -- 49 C 1.541 51 C 1.335 84 H 0.968 51 6 C 3.988 -- 52 C 1.539 50 C 1.335 85 H 0.969 52 6 C 3.988 -- 51 C 1.539 53 C 1.293 86 H 0.961 49 C 0.116 53 6 C 3.988 -- 52 C 1.293 48 C 1.251 44 C 1.219 54 6 C 3.977 -- 3 N 1.026 55 C 0.964 88 H 0.955 87 H 0.906 55 6 C 3.906 -- 89 H 0.966 54 C 0.964 90 H 0.959 56 O 0.930 56 8 O 2.361 -- 57 C 1.173 55 C 0.930 58 O 0.179 57 6 C 3.918 -- 58 O 1.676 56 O 1.173 59 C 0.975 58 8 O 1.994 -- 57 C 1.676 56 O 0.179 59 6 C 3.973 -- 60 N 1.476 68 C 1.254 57 C 0.975 60 7 N 3.064 -- 59 C 1.476 61 C 1.331 61 6 C 3.964 -- 62 N 1.524 60 N 1.331 91 H 0.954 62 7 N 3.054 -- 61 C 1.524 63 C 1.288 63 6 C 3.975 -- 62 N 1.288 64 C 1.267 68 C 1.218 64 6 C 3.985 -- 65 C 1.559 63 C 1.267 92 H 0.964 67 C 0.117 65 6 C 3.984 -- 64 C 1.559 66 C 1.314 93 H 0.965 66 6 C 3.984 -- 67 C 1.556 65 C 1.314 94 H 0.966 67 6 C 3.986 -- 66 C 1.556 68 C 1.277 95 H 0.961 64 C 0.117 68 6 C 3.986 -- 67 C 1.277 59 C 1.254 63 C 1.218 69 1 H 0.995 -- 24 C 0.957 70 1 H 0.985 -- 24 C 0.922 71 1 H 0.994 -- 25 C 0.956 72 1 H 0.993 -- 25 C 0.968 73 1 H 0.997 -- 31 C 0.951 74 1 H 0.993 -- 34 C 0.963 75 1 H 0.993 -- 35 C 0.965 76 1 H 0.994 -- 36 C 0.966 77 1 H 0.998 -- 37 C 0.966 78 1 H 0.996 -- 39 C 0.945 79 1 H 0.997 -- 39 C 0.954 80 1 H 0.997 -- 40 C 0.969 81 1 H 0.996 -- 40 C 0.930 82 1 H 0.997 -- 46 C 0.954 83 1 H 0.995 -- 49 C 0.966 84 1 H 0.995 -- 50 C 0.968 85 1 H 0.997 -- 51 C 0.969 86 1 H 0.998 -- 52 C 0.961 87 1 H 0.987 -- 54 C 0.906 88 1 H 0.996 -- 54 C 0.955 89 1 H 0.995 -- 55 C 0.966 90 1 H 0.991 -- 55 C 0.959 91 1 H 0.996 -- 61 C 0.954 92 1 H 0.994 -- 64 C 0.964 93 1 H 0.993 -- 65 C 0.965 94 1 H 0.994 -- 66 C 0.966 95 1 H 0.996 -- 67 C 0.961 96 7 N 2.979 -- 2 Mo 1.498 42 C 1.027 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 3.648 2.078 3.989 full: 4.127 1.372 3.739 14.578 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -78.982 -32.315 -17.539 54.471 5.455 96.522 q+dip: -82.252 -17.640 -13.546 56.228 -7.538 95.798 full: -85.209 -21.150 -14.005 50.984 -1.958 99.214 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 853.7583427 center of mass at/Å : -4.4294053 2.5122677 4.2379471 moments of inertia/u·Å² : 0.5938482E+04 0.1184374E+05 0.1291506E+05 rotational constants/cm⁻¹ : 0.2838711E-02 0.1423337E-02 0.1305269E-02 * 104 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9754447 2 42 Mo 3 7 N 1.9770899 3 7 N 4 6 C 1.4477632 4 6 C 5 6 C 1.5234603 5 6 C 6 7 N 1.4674291 6 7 N 7 6 C 1.4684506 1 7 N 8 6 C 1.4488444 7 6 C 8 6 C 1.5284241 6 7 N 9 6 C 1.4612256 9 6 C 10 6 C 1.5257018 2 42 Mo 11 7 N 1.9854040 10 6 C 11 7 N 1.4452630 8 6 C 12 1 H 1.1000543 8 6 C 13 1 H 1.1038691 7 6 C 14 1 H 1.0899317 7 6 C 15 1 H 1.0966254 10 6 C 16 1 H 1.1025091 10 6 C 17 1 H 1.1038580 9 6 C 18 1 H 1.0937594 9 6 C 19 1 H 1.0992275 4 6 C 20 1 H 1.0983534 4 6 C 21 1 H 1.1046703 5 6 C 22 1 H 1.0926634 5 6 C 23 1 H 1.0973917 1 7 N 24 6 C 1.4395193 24 6 C 25 6 C 1.5465992 25 6 C 26 8 O 1.4313057 26 8 O 27 6 C 1.3154431 27 6 C 28 8 O 1.2121115 29 6 C 30 7 N 1.3109471 30 7 N 31 6 C 1.3397484 31 6 C 32 7 N 1.2974553 32 7 N 33 6 C 1.3519739 33 6 C 34 6 C 1.4085275 34 6 C 35 6 C 1.3681707 35 6 C 36 6 C 1.4059990 36 6 C 37 6 C 1.3682461 29 6 C 38 6 C 1.4159097 33 6 C 38 6 C 1.4230637 37 6 C 38 6 C 1.4092577 11 7 N 39 6 C 1.4411516 39 6 C 40 6 C 1.5262182 40 6 C 41 8 O 1.4145804 2 42 Mo 42 6 C 2.2688329 (max) 41 8 O 42 6 C 1.4418461 2 42 Mo 43 8 O 1.9414038 42 6 C 43 8 O 1.3920471 42 6 C 44 6 C 1.5229499 44 6 C 45 7 N 1.3191272 45 7 N 46 6 C 1.3346870 46 6 C 47 7 N 1.2980668 47 7 N 48 6 C 1.3566771 48 6 C 49 6 C 1.4082244 49 6 C 50 6 C 1.3678836 50 6 C 51 6 C 1.4011307 51 6 C 52 6 C 1.3707506 44 6 C 53 6 C 1.4257648 48 6 C 53 6 C 1.4202360 52 6 C 53 6 C 1.4064058 3 7 N 54 6 C 1.4350600 54 6 C 55 6 C 1.5433657 55 6 C 56 8 O 1.4269407 56 8 O 57 6 C 1.3244241 57 6 C 58 8 O 1.2149393 59 6 C 60 7 N 1.3152488 60 7 N 61 6 C 1.3333402 61 6 C 62 7 N 1.3019761 62 7 N 63 6 C 1.3486125 63 6 C 64 6 C 1.4098349 64 6 C 65 6 C 1.3663295 65 6 C 66 6 C 1.4055394 66 6 C 67 6 C 1.3685832 59 6 C 68 6 C 1.4196384 63 6 C 68 6 C 1.4286497 67 6 C 68 6 C 1.4105156 24 6 C 69 1 H 1.0986647 24 6 C 70 1 H 1.0908067 25 6 C 71 1 H 1.0953725 25 6 C 72 1 H 1.0930811 31 6 C 73 1 H 1.0809432 34 6 C 74 1 H 1.0780883 35 6 C 75 1 H 1.0792931 36 6 C 76 1 H 1.0791444 37 6 C 77 1 H 1.0793044 39 6 C 78 1 H 1.1060298 39 6 C 79 1 H 1.1040695 40 6 C 80 1 H 1.0950259 40 6 C 81 1 H 1.1004678 46 6 C 82 1 H 1.0829074 49 6 C 83 1 H 1.0788956 50 6 C 84 1 H 1.0796766 51 6 C 85 1 H 1.0803503 52 6 C 86 1 H 1.0762947 (min) 54 6 C 87 1 H 1.0957310 54 6 C 88 1 H 1.1021626 55 6 C 89 1 H 1.0955215 55 6 C 90 1 H 1.0924169 61 6 C 91 1 H 1.0815665 64 6 C 92 1 H 1.0784233 65 6 C 93 1 H 1.0789608 66 6 C 94 1 H 1.0791660 67 6 C 95 1 H 1.0778957 2 42 Mo 96 7 N 1.8660256 42 6 C 96 7 N 1.4030144 * 7 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 39 1.0908506 1.1060298 1.0762947 6 C 6 C 28 1.4330493 1.5465992 1.3663295 6 C 7 N 22 1.3802537 1.4684506 1.2974553 6 C 8 O 9 1.3526265 1.4418461 1.2121115 6 C 42 Mo 1 2.2688329 2.2688329 2.2688329 7 N 42 Mo 4 1.9509911 1.9854040 1.8660256 8 O 42 Mo 1 1.9414038 1.9414038 1.9414038 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -12.50 13.44 20.53 22.34 30.15 40.37 eigval : 44.80 46.39 52.05 56.12 59.46 63.51 eigval : 65.52 68.99 78.57 83.84 86.25 96.60 eigval : 104.72 120.49 124.14 131.99 145.82 150.13 eigval : 154.26 162.79 166.80 171.56 175.74 179.74 eigval : 182.18 194.21 200.37 203.99 217.32 230.28 eigval : 233.48 246.27 248.75 256.52 260.77 265.66 eigval : 274.11 288.82 297.21 302.62 319.97 325.23 eigval : 334.00 338.32 351.66 360.29 368.08 370.91 eigval : 374.45 379.28 387.22 394.48 402.57 416.20 eigval : 417.44 420.44 422.45 429.02 431.48 440.61 eigval : 449.61 452.04 471.47 473.52 493.21 497.22 eigval : 499.34 510.49 513.38 516.79 518.91 524.75 eigval : 529.83 552.01 552.17 573.37 574.86 585.08 eigval : 602.80 612.96 622.19 632.91 640.08 647.13 eigval : 648.57 652.91 688.26 698.47 704.68 755.29 eigval : 763.38 765.03 769.04 773.08 774.14 779.75 eigval : 780.11 781.03 800.46 804.80 805.33 806.05 eigval : 829.35 843.29 853.44 858.47 869.86 877.82 eigval : 879.68 884.39 890.08 890.66 892.48 898.84 eigval : 898.95 913.30 916.10 917.57 920.00 923.65 eigval : 926.01 928.83 929.70 933.25 933.57 942.57 eigval : 952.67 966.11 979.64 987.20 994.56 1001.84 eigval : 1020.36 1022.09 1026.92 1036.49 1039.47 1046.76 eigval : 1055.34 1060.20 1063.40 1067.88 1069.31 1076.25 eigval : 1079.79 1090.90 1097.25 1099.12 1111.76 1120.97 eigval : 1131.38 1134.92 1138.12 1139.02 1142.99 1144.80 eigval : 1146.36 1154.19 1161.75 1165.65 1176.95 1177.66 eigval : 1181.58 1183.75 1190.64 1196.72 1202.86 1203.04 eigval : 1205.40 1219.37 1220.16 1224.68 1225.66 1227.80 eigval : 1232.06 1233.29 1234.54 1240.84 1241.79 1242.15 eigval : 1244.72 1251.07 1253.64 1261.55 1280.31 1296.96 eigval : 1298.71 1302.67 1309.88 1314.07 1315.81 1316.73 eigval : 1322.75 1325.47 1326.59 1327.48 1329.99 1332.73 eigval : 1336.53 1338.18 1340.43 1345.61 1345.89 1351.95 eigval : 1359.16 1380.98 1389.65 1390.10 1403.35 1407.47 eigval : 1414.44 1425.82 1431.63 1433.36 1436.09 1438.43 eigval : 1440.36 1448.12 1450.85 1454.88 1476.44 1479.81 eigval : 1482.52 1488.05 1491.30 1499.14 1533.32 1534.57 eigval : 1539.17 1549.86 1559.18 1562.96 1598.72 1599.04 eigval : 1602.75 1697.93 1715.85 2790.95 2794.18 2801.08 eigval : 2803.59 2821.91 2843.20 2848.47 2861.61 2869.49 eigval : 2873.01 2889.85 2892.18 2910.15 2918.62 2928.89 eigval : 2930.40 2932.01 2934.84 2944.68 2955.57 2970.03 eigval : 2977.45 2990.78 3003.51 3045.51 3064.06 3069.01 eigval : 3078.34 3089.17 3090.32 3093.32 3094.73 3100.76 eigval : 3102.99 3103.69 3110.83 3114.09 3121.18 3143.24 reduced masses (amu) 1: 14.59 2: 15.98 3: 14.62 4: 21.34 5: 20.54 6: 25.57 7: 11.83 8: 12.08 9: 12.75 10: 12.55 11: 12.19 12: 12.53 13: 15.65 14: 13.55 15: 12.26 16: 14.62 17: 11.42 18: 14.67 19: 11.52 20: 13.00 21: 14.26 22: 17.60 23: 13.52 24: 12.62 25: 13.36 26: 24.02 27: 15.86 28: 13.64 29: 12.42 30: 16.66 31: 11.45 32: 14.60 33: 13.92 34: 12.82 35: 15.63 36: 18.44 37: 14.03 38: 16.05 39: 15.04 40: 13.58 41: 16.84 42: 19.32 43: 14.84 44: 20.05 45: 12.83 46: 11.86 47: 12.45 48: 13.75 49: 17.51 50: 16.25 51: 15.77 52: 20.16 53: 22.16 54: 17.84 55: 12.12 56: 13.65 57: 15.32 58: 12.51 59: 14.59 60: 11.51 61: 14.67 62: 10.92 63: 11.40 64: 12.41 65: 12.60 66: 11.92 67: 11.73 68: 10.79 69: 13.08 70: 11.28 71: 14.44 72: 10.63 73: 13.83 74: 10.32 75: 15.25 76: 12.83 77: 12.19 78: 12.17 79: 12.23 80: 12.11 81: 11.89 82: 12.67 83: 12.80 84: 11.44 85: 11.38 86: 12.07 87: 12.00 88: 10.16 89: 10.90 90: 10.72 91: 9.74 92: 10.91 93: 11.84 94: 10.19 95: 11.36 96: 12.10 97: 11.47 98: 12.00 99: 12.09 100: 15.61 101: 10.76 102: 12.70 103: 11.17 104: 11.20 105: 10.28 106: 5.69 107: 10.48 108: 7.38 109: 8.95 110: 9.96 111: 6.32 112: 11.42 113: 11.39 114: 11.28 115: 7.99 116: 11.64 117: 6.87 118: 4.69 119: 9.07 120: 3.72 121: 3.76 122: 3.79 123: 10.76 124: 6.42 125: 10.00 126: 5.06 127: 9.57 128: 8.59 129: 4.69 130: 3.82 131: 3.83 132: 3.59 133: 7.11 134: 3.99 135: 6.22 136: 5.70 137: 6.59 138: 11.46 139: 9.64 140: 9.04 141: 10.25 142: 9.67 143: 9.13 144: 9.60 145: 9.20 146: 8.89 147: 10.48 148: 11.24 149: 11.98 150: 7.73 151: 10.58 152: 7.03 153: 6.26 154: 6.34 155: 6.97 156: 6.24 157: 8.45 158: 9.93 159: 10.95 160: 9.81 161: 9.13 162: 7.69 163: 7.48 164: 6.37 165: 7.49 166: 8.05 167: 8.67 168: 5.28 169: 10.16 170: 8.78 171: 8.89 172: 9.63 173: 3.23 174: 3.06 175: 3.26 176: 4.65 177: 6.65 178: 9.66 179: 8.80 180: 4.46 181: 5.43 182: 5.11 183: 6.11 184: 5.65 185: 3.61 186: 4.99 187: 5.01 188: 4.79 189: 4.60 190: 4.79 191: 4.18 192: 5.15 193: 5.51 194: 7.22 195: 2.81 196: 3.76 197: 3.59 198: 11.06 199: 11.34 200: 11.47 201: 3.81 202: 4.13 203: 3.67 204: 3.71 205: 3.97 206: 4.31 207: 4.12 208: 8.23 209: 8.91 210: 4.35 211: 9.37 212: 8.99 213: 4.22 214: 4.58 215: 8.67 216: 9.91 217: 4.33 218: 10.81 219: 11.24 220: 11.01 221: 1.95 222: 1.95 223: 1.95 224: 1.96 225: 2.68 226: 9.55 227: 10.04 228: 10.43 229: 1.96 230: 1.87 231: 1.94 232: 1.91 233: 11.25 234: 11.21 235: 11.23 236: 1.92 237: 1.89 238: 1.85 239: 11.76 240: 11.85 241: 11.94 242: 12.33 243: 12.12 244: 12.26 245: 11.47 246: 11.51 247: 11.51 248: 13.36 249: 13.40 250: 1.93 251: 1.79 252: 1.94 253: 1.87 254: 1.44 255: 1.71 256: 1.47 257: 1.55 258: 1.72 259: 1.71 260: 1.74 261: 1.61 262: 1.73 263: 1.74 264: 1.75 265: 1.65 266: 1.68 267: 1.71 268: 1.83 269: 1.73 270: 1.79 271: 1.75 272: 1.74 273: 1.74 274: 1.78 275: 1.79 276: 1.79 277: 1.78 278: 1.83 279: 1.77 280: 1.78 281: 1.82 282: 1.84 283: 1.88 284: 1.89 285: 1.89 286: 1.88 287: 1.86 288: 1.83 IR intensities (km·mol⁻¹) 1: 0.30 2: 0.33 3: 0.38 4: 0.54 5: 0.05 6: 0.15 7: 1.35 8: 1.50 9: 3.23 10: 1.84 11: 5.10 12: 0.26 13: 1.59 14: 1.45 15: 0.61 16: 1.13 17: 0.41 18: 6.26 19: 2.93 20: 3.17 21: 0.91 22: 1.71 23: 2.70 24: 2.07 25: 1.87 26: 0.78 27: 1.84 28: 3.95 29: 1.61 30: 6.63 31: 2.30 32: 15.83 33: 1.04 34: 2.73 35: 10.09 36: 1.60 37: 0.47 38: 0.16 39: 2.05 40: 7.06 41: 1.52 42: 0.68 43: 9.59 44: 4.58 45: 3.21 46: 6.03 47: 5.14 48: 19.17 49: 24.37 50: 18.72 51: 16.65 52: 4.12 53: 26.64 54: 18.61 55: 19.82 56: 2.46 57: 32.57 58: 2.41 59: 29.35 60: 3.95 61: 21.15 62: 16.56 63: 1.84 64: 16.87 65: 20.72 66: 11.26 67: 43.03 68: 22.03 69: 26.17 70: 44.23 71: 55.35 72: 26.43 73: 63.22 74: 21.37 75: 70.35 76: 41.69 77: 12.35 78: 4.87 79: 20.15 80: 4.49 81: 13.99 82: 21.64 83: 15.03 84: 25.53 85: 46.09 86: 6.25 87: 10.59 88: 9.96 89: 10.31 90: 0.53 91: 1.31 92: 29.54 93: 47.18 94: 24.33 95: 5.80 96: 40.09 97: 11.47 98: 42.16 99: 48.69 100: 82.36 101: 11.25 102: 66.11 103: 52.21 104: 1.97 105: 12.15 106: 25.26 107: 27.50 108: 77.25 109: 34.35 110: 9.16 111: 47.06 112: 5.18 113: 1.67 114: 5.01 115: 10.56 116: 76.24 117: 59.97 118: 25.97 119: 8.78 120: 9.50 121: 1.45 122: 1.08 123: 20.10 124: 2.79 125: 37.26 126: 0.93 127: 27.37 128: 92.46 129: 18.79 130: 0.35 131: 0.98 132: 2.07 133: 88.87 134: 9.49 135: 69.11 136: 30.56 137: 37.42 138:165.30 139: 34.85 140: 63.08 141: 30.33 142: 8.47 143: 8.65 144: 30.51 145: 26.24 146: 36.28 147: 15.46 148: 39.73 149:115.03 150: 3.71 151: 25.75 152: 2.77 153: 0.32 154: 0.94 155: 4.71 156: 2.37 157: 4.60 158: 48.76 159: 67.97 160: 73.98 161: 74.90 162: 11.79 163: 81.02 164: 4.11 165: 85.99 166: 51.78 167: 99.56 168: 5.59 169: 4.21 170:104.53 171: 7.93 172: 25.89 173: 1.44 174: 15.36 175: 5.75 176: 8.25 177: 21.62 178: 5.35 179: 6.20 180: 12.01 181: 33.24 182: 39.07 183: 9.56 184: 33.60 185: 27.06 186: 42.35 187: 5.85 188: 4.38 189: 2.20 190: 1.68 191: 97.77 192: 19.25 193: 18.68 194:103.65 195: 7.82 196: 12.95 197: 8.20 198: 12.52 199: 5.99 200: 2.71 201: 20.78 202: 6.53 203: 35.09 204: 88.53 205: 13.06 206: 3.00 207: 7.99 208: 41.38 209: 9.25 210: 2.57 211: 6.32 212: 22.67 213: 1.41 214: 1.69 215: 7.96 216:122.07 217: 2.66 218: 19.58 219: 24.54 220: 73.69 221: 12.69 222: 2.45 223: 6.95 224: 6.36 225: 0.21 226: 5.42 227: 20.25 228: 4.46 229: 21.96 230: 9.70 231: 6.54 232: 7.46 233:289.96 234:148.31 235: 93.99 236: 1.80 237: 1.72 238: 1.15 239: 75.34 240: 80.86 241: 44.67 242:152.22 243:345.84 244:223.28 245: 1.89 246: 1.40 247: 7.61 248:576.45 249:433.46 250: 65.57 251: 92.13 252: 27.53 253: 62.03 254:186.77 255:115.66 256:242.52 257: 97.34 258: 51.79 259: 67.87 260: 79.30 261: 87.61 262: 68.30 263: 63.26 264: 20.83 265: 9.93 266: 34.36 267: 71.60 268: 33.25 269: 21.48 270: 8.33 271: 11.44 272: 9.72 273: 6.86 274: 38.58 275: 17.39 276: 18.43 277: 15.20 278: 31.07 279: 0.48 280: 2.31 281: 9.14 282: 6.85 283: 33.76 284: 15.09 285: 12.85 286: 8.55 287: 8.12 288: 7.00 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 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo inverting freq 1 12.498845646689672 ................................................... : SETUP : :.................................................: : # frequencies 282 : : # imaginary freq. 0 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 12.50 -2.25637 ( 0.39%) -1.46722 ( 99.61%) -1.47029 2 13.44 -2.21335 ( 0.52%) -1.44571 ( 99.48%) -1.44969 3 20.53 -1.96240 ( 2.77%) -1.32017 ( 97.23%) -1.33793 4 22.34 -1.91250 ( 3.83%) -1.29520 ( 96.17%) -1.31886 5 30.15 -1.73502 ( 11.68%) -1.20635 ( 88.32%) -1.26811 6 40.37 -1.56250 ( 29.83%) -1.11989 ( 70.17%) -1.25192 7 44.80 -1.50103 ( 39.20%) -1.08905 ( 60.80%) -1.25054 8 46.39 -1.48055 ( 42.55%) -1.07876 ( 57.45%) -1.24974 9 52.05 -1.41265 ( 54.00%) -1.04466 ( 46.00%) -1.24339 10 56.12 -1.36823 ( 61.35%) -1.02232 ( 38.65%) -1.23454 11 59.46 -1.33424 ( 66.66%) -1.00521 ( 33.34%) -1.22456 12 63.51 -1.29548 ( 72.24%) -0.98570 ( 27.76%) -1.20950 13 65.52 -1.27714 ( 74.68%) -0.97645 ( 25.32%) -1.20099 14 68.99 -1.24685 ( 78.38%) -0.96117 ( 21.62%) -1.18508 15 78.57 -1.17061 ( 85.91%) -0.92265 ( 14.09%) -1.13567 16 83.84 -1.13266 ( 88.77%) -0.90343 ( 11.23%) -1.10692 17 86.25 -1.11606 ( 89.85%) -0.89501 ( 10.15%) -1.09363 18 96.60 -1.05004 ( 93.30%) -0.86146 ( 6.70%) -1.03741 19 104.72 -1.00311 ( 95.06%) -0.83753 ( 4.94%) -0.99493 20 120.49 -0.92203 ( 97.12%) -0.79599 ( 2.88%) -0.91840 21 124.14 -0.90486 ( 97.44%) -0.78715 ( 2.56%) -0.90184 22 131.99 -0.86964 ( 97.98%) -0.76897 ( 2.02%) -0.86761 23 145.82 -0.81279 ( 98.64%) -0.73947 ( 1.36%) -0.81179 24 150.13 -0.79623 ( 98.78%) -0.73084 ( 1.22%) -0.79544 25 154.26 -0.78087 ( 98.91%) -0.72280 ( 1.09%) -0.78023 26 162.79 -0.75049 ( 99.12%) -0.70686 ( 0.88%) -0.75011 27 166.80 -0.73679 ( 99.20%) -0.69964 ( 0.80%) -0.73649 28 171.56 -0.72102 ( 99.28%) -0.69131 ( 0.72%) -0.72081 29 175.74 -0.70758 ( 99.35%) -0.68418 ( 0.65%) -0.70743 30 179.74 -0.69503 ( 99.40%) -0.67751 ( 0.60%) -0.69492 31 182.18 -0.68750 ( 99.44%) -0.67351 ( 0.56%) -0.68743 32 194.21 -0.65213 ( 99.56%) -0.65457 ( 0.44%) -0.65215 33 200.37 -0.63497 ( 99.61%) -0.64532 ( 0.39%) -0.63501 34 203.99 -0.62515 ( 99.64%) -0.64001 ( 0.36%) -0.62521 35 217.32 -0.59074 ( 99.72%) -0.62127 ( 0.28%) -0.59082 36 230.28 -0.55955 ( 99.78%) -0.60410 ( 0.22%) -0.55965 37 233.48 -0.55219 ( 99.79%) -0.60002 ( 0.21%) -0.55229 38 246.27 -0.52389 ( 99.83%) -0.58422 ( 0.17%) -0.52400 39 248.75 -0.51861 ( 99.84%) -0.58125 ( 0.16%) -0.51871 40 256.52 -0.50248 ( 99.86%) -0.57214 ( 0.14%) -0.50259 41 260.77 -0.49392 ( 99.87%) -0.56727 ( 0.13%) -0.49402 42 265.66 -0.48428 ( 99.87%) -0.56177 ( 0.13%) -0.48438 43 274.11 -0.46814 ( 99.89%) -0.55249 ( 0.11%) -0.46823 44 288.82 -0.44152 ( 99.91%) -0.53700 ( 0.09%) -0.44160 45 297.21 -0.42713 ( 99.92%) -0.52853 ( 0.08%) -0.42721 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.860E+22 29289.575 181.150 182.585 ROT 0.728E+08 888.752 2.981 38.957 INT 0.626E+30 30178.328 184.131 221.542 TR 0.241E+29 1481.254 4.968 46.089 TOT 31659.5816 189.0995 267.6313 1119.7693 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.504528E-01 0.778883E+00 0.127160E+00 0.651722E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -161.627425180305 Eh :: ::.................................................:: :: total energy -162.279147524210 Eh :: :: zero point energy 0.728429846256 Eh :: :: G(RRHO) w/o ZPVE -0.076707502351 Eh :: :: G(RRHO) contrib. 0.651722343905 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: imag cut-off (cm-1) : 5.00 found 1 significant imaginary frequency writing imag mode distorted coords to xtbhess.xyz for further optimization. optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -162.279147524210 Eh | | TOTAL ENTHALPY -161.500264923145 Eh | | TOTAL FREE ENERGY -161.627425180305 Eh | | GRADIENT NORM 0.000391781926 Eh/α | | HOMO-LUMO GAP 0.447616704916 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:45:34.760 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 48.614 sec * cpu-time: 0 d, 0 h, 6 min, 23.235 sec * ratio c/w: 7.883 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.151 sec * cpu-time: 0 d, 0 h, 0 min, 1.153 sec * ratio c/w: 7.653 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 11.884 sec * cpu-time: 0 d, 0 h, 1 min, 35.018 sec * ratio c/w: 7.996 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 36.276 sec * cpu-time: 0 d, 0 h, 4 min, 45.325 sec * ratio c/w: 7.865 speedup