----------------------------------------------------------- | ===================== | | 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 09:48:34.863 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 1 --ohess -- orca.xyz hostname : node070 coordinate file : orca.xyz omp threads : 8 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 316 : : # atomic orbitals 315 : : # shells 189 : : # electrons 317 : : 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 -171.2307966 -0.171231E+03 0.659E-05 0.67 0.0 T 2 -171.2307966 0.706279E-10 0.122E-04 0.67 72.8 T 3 -171.2307966 -0.115364E-09 0.218E-05 0.67 407.3 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7354136 -20.0116 ... ... ... ... 153 2.0000 -0.3938810 -10.7180 154 2.0000 -0.3917270 -10.6594 155 2.0000 -0.3787003 -10.3050 156 2.0000 -0.3767975 -10.2532 157 2.0000 -0.3738470 -10.1729 158 2.0000 -0.3568280 -9.7098 159 1.0000 -0.2987203 -8.1286 (HOMO) 160 0.0000 -0.2741520 -7.4601 (LUMO) 161 -0.2615975 -7.1184 162 -0.2586549 -7.0384 163 -0.2529377 -6.8828 164 -0.2469411 -6.7196 ... ... ... 315 1.5690372 42.6957 ------------------------------------------------------------- HL-Gap 0.0245684 Eh 0.6685 eV Fermi-level -0.3071052 Eh -8.3568 eV SCC (total) 0 d, 0 h, 0 min, 0.337 sec SCC setup ... 0 min, 0.004 sec ( 1.291%) Dispersion ... 0 min, 0.003 sec ( 0.940%) classical contributions ... 0 min, 0.000 sec ( 0.129%) integral evaluation ... 0 min, 0.028 sec ( 8.340%) iterations ... 0 min, 0.177 sec ( 52.452%) molecular gradient ... 0 min, 0.122 sec ( 36.172%) printout ... 0 min, 0.002 sec ( 0.669%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -168.660354365662 Eh :: :: total w/o Gsasa/hb -168.610204363992 Eh :: :: gradient norm 0.080565506492 Eh/a0 :: :: HOMO-LUMO gap 0.668539661906 eV :: ::.................................................:: :: SCC energy -171.230796594466 Eh :: :: -> isotropic ES 0.137039383137 Eh :: :: -> anisotropic ES 0.022755965515 Eh :: :: -> anisotropic XC 0.117723082119 Eh :: :: -> dispersion -0.183754028718 Eh :: :: -> Gsolv -0.086640596679 Eh :: :: -> Gelec -0.036490595009 Eh :: :: -> Gsasa -0.054673881542 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.560116497674 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.999998558507 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 381 : : ANC micro-cycles 20 : : degrees of freedom 375 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0087270403452763E-002 Lowest eigenvalues of input Hessian 0.010000 0.010069 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010132 0.010198 0.010331 0.010369 0.010468 0.010513 0.010530 0.010584 0.010645 0.010703 Highest eigenvalues 1.926006 1.931418 1.933652 1.934233 1.947609 1.948151 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -171.2307966 -0.171231E+03 0.303E-05 0.67 0.0 T 2 -171.2307966 0.203215E-10 0.641E-05 0.67 138.4 T 3 -171.2307966 -0.274838E-10 0.103E-05 0.67 863.8 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.112 sec * total energy : -168.6603544 Eh change -0.2927436E-11 Eh gradient norm : 0.0805655 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3898622 α lambda -0.2190159E-01 maximum displ.: 0.0991963 α in ANC's #98, #89, #81, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -171.3659427 -0.171366E+03 0.189E-01 0.62 0.0 T 2 -171.3659777 -0.350790E-04 0.181E-01 0.62 1.0 T 3 -171.3661307 -0.152957E-03 0.147E-01 0.62 1.0 T 4 -171.3661768 -0.461396E-04 0.552E-02 0.62 1.0 T 5 -171.3662271 -0.502946E-04 0.487E-02 0.62 1.0 T 6 -171.3662364 -0.928833E-05 0.873E-03 0.62 1.0 T 7 -171.3662373 -0.852676E-06 0.872E-03 0.62 1.0 T 8 -171.3662382 -0.877409E-06 0.295E-03 0.62 3.0 T 9 -171.3662381 0.716666E-07 0.128E-03 0.62 6.9 T 10 -171.3662382 -0.121529E-06 0.417E-04 0.62 21.3 T 11 -171.3662382 -0.463032E-08 0.365E-04 0.62 24.3 T SCC iter. ... 0 min, 0.398 sec gradient ... 0 min, 0.113 sec * total energy : -168.6750949 Eh change -0.1474050E-01 Eh gradient norm : 0.0298076 Eh/α predicted -0.1261623E-01 ( -14.41%) displ. norm : 0.3484759 α lambda -0.5776646E-02 maximum displ.: 0.0903802 α in ANC's #98, #83, #55, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -171.4318214 -0.171432E+03 0.110E-01 0.61 0.0 T 2 -171.4317809 0.405123E-04 0.169E-01 0.60 1.0 T 3 -171.4319076 -0.126670E-03 0.499E-02 0.61 1.0 T 4 -171.4318921 0.154863E-04 0.524E-02 0.61 1.0 T 5 -171.4319127 -0.205695E-04 0.107E-02 0.61 1.0 T 6 -171.4319137 -0.101399E-05 0.761E-03 0.61 1.2 T 7 -171.4319148 -0.114036E-05 0.330E-03 0.61 2.7 T 8 -171.4319149 -0.554329E-07 0.146E-03 0.61 6.1 T 9 -171.4319148 0.498046E-07 0.962E-04 0.61 9.2 T 10 -171.4319149 -0.747078E-07 0.396E-04 0.61 22.4 T SCC iter. ... 0 min, 0.433 sec gradient ... 0 min, 0.112 sec * total energy : -168.6785948 Eh change -0.3499961E-02 Eh gradient norm : 0.0108709 Eh/α predicted -0.3241524E-02 ( -7.38%) displ. norm : 0.2569237 α lambda -0.1172867E-02 maximum displ.: 0.0771064 α in ANC's #22, #24, #45, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -171.4391707 -0.171439E+03 0.805E-02 0.60 0.0 T 2 -171.4391040 0.666692E-04 0.158E-01 0.59 1.0 T 3 -171.4391978 -0.938126E-04 0.284E-02 0.60 1.0 T 4 -171.4391957 0.212484E-05 0.316E-02 0.60 1.0 T 5 -171.4391994 -0.370940E-05 0.442E-03 0.60 2.0 T 6 -171.4391999 -0.494931E-06 0.265E-03 0.60 3.3 T 7 -171.4392000 -0.969371E-07 0.234E-03 0.60 3.8 T 8 -171.4392000 -0.326956E-07 0.425E-04 0.60 20.9 T 9 -171.4392000 -0.171380E-08 0.279E-04 0.60 31.8 T SCC iter. ... 0 min, 0.371 sec gradient ... 0 min, 0.109 sec * total energy : -168.6794528 Eh change -0.8579430E-03 Eh gradient norm : 0.0083072 Eh/α predicted -0.6251561E-03 ( -27.13%) displ. norm : 0.3563601 α lambda -0.9274908E-03 maximum displ.: 0.1302388 α in ANC's #24, #22, #45, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -171.4375882 -0.171438E+03 0.110E-01 0.59 0.0 T 2 -171.4374266 0.161612E-03 0.234E-01 0.59 1.0 T 3 -171.4376369 -0.210285E-03 0.335E-02 0.59 1.0 T 4 -171.4376336 0.328357E-05 0.358E-02 0.59 1.0 T 5 -171.4376388 -0.518172E-05 0.642E-03 0.59 1.4 T 6 -171.4376395 -0.714870E-06 0.303E-03 0.59 2.9 T 7 -171.4376396 -0.733363E-07 0.257E-03 0.59 3.4 T 8 -171.4376396 -0.447440E-07 0.504E-04 0.59 17.6 T 9 -171.4376396 -0.335214E-08 0.308E-04 0.59 28.8 T SCC iter. ... 0 min, 0.392 sec gradient ... 0 min, 0.122 sec * total energy : -168.6801301 Eh change -0.6773724E-03 Eh gradient norm : 0.0067365 Eh/α predicted -0.5226452E-03 ( -22.84%) displ. norm : 0.4161072 α lambda -0.7161124E-03 maximum displ.: 0.1652014 α in ANC's #24, #22, #18, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -171.4329781 -0.171433E+03 0.133E-01 0.58 0.0 T 2 -171.4326705 0.307638E-03 0.306E-01 0.58 1.0 T 3 -171.4330520 -0.381553E-03 0.335E-02 0.58 1.0 T 4 -171.4330434 0.861777E-05 0.280E-02 0.58 1.0 T 5 -171.4330539 -0.105413E-04 0.623E-03 0.58 1.4 T 6 -171.4330543 -0.360830E-06 0.535E-03 0.58 1.7 T 7 -171.4330546 -0.253683E-06 0.146E-03 0.58 6.1 T 8 -171.4330546 -0.350168E-07 0.613E-04 0.58 14.5 T 9 -171.4330546 -0.295316E-08 0.478E-04 0.58 18.6 T SCC iter. ... 0 min, 0.353 sec gradient ... 0 min, 0.124 sec * total energy : -168.6806868 Eh change -0.5567073E-03 Eh gradient norm : 0.0060834 Eh/α predicted -0.4200611E-03 ( -24.55%) displ. norm : 0.5017048 α lambda -0.7195380E-03 maximum displ.: 0.2046340 α in ANC's #24, #22, #18, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -171.4296085 -0.171430E+03 0.155E-01 0.57 0.0 T 2 -171.4291604 0.448084E-03 0.365E-01 0.57 1.0 T 3 -171.4297080 -0.547562E-03 0.378E-02 0.57 1.0 T 4 -171.4296968 0.111772E-04 0.239E-02 0.57 1.0 T 5 -171.4297099 -0.130750E-04 0.840E-03 0.57 1.1 T 6 -171.4297104 -0.503982E-06 0.552E-03 0.57 1.6 T 7 -171.4297108 -0.409455E-06 0.158E-03 0.57 5.6 T 8 -171.4297108 -0.542823E-07 0.605E-04 0.57 14.7 T 9 -171.4297108 0.949967E-09 0.476E-04 0.57 18.6 T SCC iter. ... 0 min, 0.391 sec gradient ... 0 min, 0.127 sec * total energy : -168.6812516 Eh change -0.5647503E-03 Eh gradient norm : 0.0059503 Eh/α predicted -0.4503305E-03 ( -20.26%) displ. norm : 0.5138408 α lambda -0.6421008E-03 maximum displ.: 0.2063203 α in ANC's #24, #22, #5, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -171.4293686 -0.171429E+03 0.156E-01 0.56 0.0 T 2 -171.4288730 0.495644E-03 0.376E-01 0.56 1.0 T 3 -171.4294701 -0.597120E-03 0.368E-02 0.56 1.0 T 4 -171.4294541 0.160387E-04 0.235E-02 0.56 1.0 T 5 -171.4294719 -0.177749E-04 0.774E-03 0.56 1.1 T 6 -171.4294718 0.837968E-07 0.361E-03 0.56 2.5 T 7 -171.4294726 -0.795855E-06 0.142E-03 0.56 6.3 T 8 -171.4294726 -0.837919E-07 0.802E-04 0.56 11.1 T 9 -171.4294727 -0.485824E-08 0.581E-04 0.56 15.3 T SCC iter. ... 0 min, 0.350 sec gradient ... 0 min, 0.109 sec * total energy : -168.6817473 Eh change -0.4956770E-03 Eh gradient norm : 0.0056568 Eh/α predicted -0.4058309E-03 ( -18.13%) displ. norm : 0.4749122 α lambda -0.4884233E-03 maximum displ.: 0.1811206 α in ANC's #24, #22, #5, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -171.4323276 -0.171432E+03 0.127E-01 0.56 0.0 T 2 -171.4320047 0.322893E-03 0.303E-01 0.56 1.0 T 3 -171.4323920 -0.387230E-03 0.329E-02 0.56 1.0 T 4 -171.4323856 0.631591E-05 0.167E-02 0.56 1.0 T 5 -171.4323927 -0.703907E-05 0.844E-03 0.56 1.1 T 6 -171.4323932 -0.548913E-06 0.229E-03 0.56 3.9 T 7 -171.4323934 -0.146359E-06 0.136E-03 0.56 6.5 T 8 -171.4323935 -0.119891E-06 0.650E-04 0.56 13.7 T 9 -171.4323935 -0.755566E-08 0.517E-04 0.56 17.2 T SCC iter. ... 0 min, 0.338 sec gradient ... 0 min, 0.110 sec * total energy : -168.6821174 Eh change -0.3701399E-03 Eh gradient norm : 0.0047648 Eh/α predicted -0.2993271E-03 ( -19.13%) displ. norm : 0.4419997 α lambda -0.3428615E-03 maximum displ.: 0.1725368 α in ANC's #5, #24, #22, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -171.4348046 -0.171435E+03 0.111E-01 0.56 0.0 T 2 -171.4345684 0.236213E-03 0.259E-01 0.56 1.0 T 3 -171.4348485 -0.280055E-03 0.301E-02 0.56 1.0 T 4 -171.4348464 0.208000E-05 0.183E-02 0.56 1.0 T 5 -171.4348493 -0.287472E-05 0.499E-03 0.56 1.8 T 6 -171.4348496 -0.292263E-06 0.221E-03 0.56 4.0 T 7 -171.4348496 -0.236768E-07 0.136E-03 0.56 6.5 T 8 -171.4348496 -0.168206E-07 0.359E-04 0.56 24.7 T 9 -171.4348496 -0.262656E-08 0.219E-04 0.56 40.6 T SCC iter. ... 0 min, 0.358 sec gradient ... 0 min, 0.120 sec * total energy : -168.6823763 Eh change -0.2588836E-03 Eh gradient norm : 0.0038440 Eh/α predicted -0.2049229E-03 ( -20.84%) displ. norm : 0.3663754 α lambda -0.2367263E-03 maximum displ.: 0.1623209 α in ANC's #5, #22, #24, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -171.4371071 -0.171437E+03 0.673E-02 0.56 0.0 T 2 -171.4370402 0.668951E-04 0.140E-01 0.56 1.0 T 3 -171.4371206 -0.804178E-04 0.249E-02 0.56 1.0 T 4 -171.4371197 0.886641E-06 0.879E-03 0.56 1.0 T 5 -171.4371212 -0.152623E-05 0.349E-03 0.56 2.5 T 6 -171.4371214 -0.181534E-06 0.105E-03 0.56 8.4 T 7 -171.4371214 0.277706E-08 0.755E-04 0.56 11.8 T 8 -171.4371214 -0.184205E-07 0.334E-04 0.56 26.6 T SCC iter. ... 0 min, 0.363 sec gradient ... 0 min, 0.104 sec * total energy : -168.6825459 Eh change -0.1696312E-03 Eh gradient norm : 0.0030227 Eh/α predicted -0.1342545E-03 ( -20.86%) displ. norm : 0.2775785 α lambda -0.1332008E-03 maximum displ.: 0.1351412 α in ANC's #5, #4, #12, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -171.4370885 -0.171437E+03 0.470E-02 0.56 0.0 T 2 -171.4370610 0.274870E-04 0.913E-02 0.56 1.0 T 3 -171.4370944 -0.333719E-04 0.192E-02 0.56 1.0 T 4 -171.4370918 0.262115E-05 0.152E-02 0.56 1.0 T 5 -171.4370950 -0.320724E-05 0.193E-03 0.56 4.6 T 6 -171.4370950 -0.507412E-07 0.109E-03 0.56 8.2 T 7 -171.4370950 -0.201871E-07 0.750E-04 0.56 11.8 T 8 -171.4370950 -0.107742E-07 0.398E-04 0.56 22.3 T SCC iter. ... 0 min, 0.327 sec gradient ... 0 min, 0.121 sec * total energy : -168.6826400 Eh change -0.9409656E-04 Eh gradient norm : 0.0022881 Eh/α predicted -0.7173312E-04 ( -23.77%) displ. norm : 0.1885932 α lambda -0.9273721E-04 maximum displ.: 0.1033641 α in ANC's #5, #4, #12, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -171.4381909 -0.171438E+03 0.238E-02 0.56 0.0 T 2 -171.4381883 0.258823E-05 0.298E-02 0.56 1.0 T 3 -171.4381924 -0.410685E-05 0.153E-02 0.56 1.0 T 4 -171.4381914 0.973274E-06 0.935E-03 0.56 1.0 T 5 -171.4381929 -0.148526E-05 0.390E-03 0.56 2.3 T 6 -171.4381931 -0.157459E-06 0.894E-04 0.56 9.9 T 7 -171.4381931 -0.100206E-07 0.318E-04 0.56 27.9 T SCC iter. ... 0 min, 0.306 sec gradient ... 0 min, 0.125 sec * total energy : -168.6827069 Eh change -0.6689339E-04 Eh gradient norm : 0.0028311 Eh/α predicted -0.4802525E-04 ( -28.21%) displ. norm : 0.1959372 α lambda -0.8810830E-04 maximum displ.: 0.1084123 α in ANC's #5, #4, #12, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -171.4371749 -0.171437E+03 0.239E-02 0.56 0.0 T 2 -171.4371743 0.552775E-06 0.208E-02 0.57 1.0 T 3 -171.4371753 -0.944864E-06 0.187E-02 0.56 1.0 T 4 -171.4371751 0.110713E-06 0.124E-02 0.56 1.0 T 5 -171.4371767 -0.150672E-05 0.251E-03 0.57 3.5 T 6 -171.4371768 -0.117003E-06 0.871E-04 0.57 10.2 T 7 -171.4371768 -0.742605E-08 0.409E-04 0.57 21.7 T SCC iter. ... 0 min, 0.312 sec gradient ... 0 min, 0.123 sec * total energy : -168.6827748 Eh change -0.6788060E-04 Eh gradient norm : 0.0026187 Eh/α predicted -0.4574643E-04 ( -32.61%) displ. norm : 0.2284158 α lambda -0.9518184E-04 maximum displ.: 0.1203742 α in ANC's #5, #4, #20, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -171.4369726 -0.171437E+03 0.309E-02 0.57 0.0 T 2 -171.4369698 0.276407E-05 0.355E-02 0.57 1.0 T 3 -171.4369739 -0.406639E-05 0.213E-02 0.57 1.0 T 4 -171.4369732 0.653446E-06 0.138E-02 0.57 1.0 T 5 -171.4369749 -0.172677E-05 0.291E-03 0.57 3.1 T 6 -171.4369751 -0.186784E-06 0.108E-03 0.57 8.2 T 7 -171.4369751 -0.735270E-08 0.457E-04 0.57 19.4 T 8 -171.4369751 -0.301887E-08 0.170E-04 0.57 52.1 T SCC iter. ... 0 min, 0.337 sec gradient ... 0 min, 0.130 sec * total energy : -168.6828471 Eh change -0.7231849E-04 Eh gradient norm : 0.0028070 Eh/α predicted -0.5007421E-04 ( -30.76%) displ. norm : 0.2371291 α lambda -0.8454873E-04 maximum displ.: 0.1277726 α in ANC's #5, #4, #20, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -171.4364313 -0.171436E+03 0.298E-02 0.57 0.0 T 2 -171.4364305 0.777629E-06 0.267E-02 0.57 1.0 T 3 -171.4364307 -0.173846E-06 0.252E-02 0.57 1.0 T 4 -171.4364317 -0.970164E-06 0.121E-02 0.57 1.0 T 5 -171.4364328 -0.114476E-05 0.212E-03 0.57 4.2 T 6 -171.4364330 -0.129955E-06 0.785E-04 0.57 11.3 T 7 -171.4364330 -0.390830E-08 0.390E-04 0.57 22.8 T SCC iter. ... 0 min, 0.308 sec gradient ... 0 min, 0.112 sec * total energy : -168.6829121 Eh change -0.6502258E-04 Eh gradient norm : 0.0026164 Eh/α predicted -0.4465406E-04 ( -31.33%) displ. norm : 0.2519983 α lambda -0.8177351E-04 maximum displ.: 0.1375465 α in ANC's #5, #4, #3, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -171.4366693 -0.171437E+03 0.379E-02 0.58 0.0 T 2 -171.4366564 0.128249E-04 0.635E-02 0.58 1.0 T 3 -171.4366720 -0.155941E-04 0.188E-02 0.58 1.0 T 4 -171.4366715 0.500787E-06 0.123E-02 0.58 1.0 T 5 -171.4366726 -0.105432E-05 0.171E-03 0.58 5.2 T 6 -171.4366727 -0.116073E-06 0.622E-04 0.58 14.3 T 7 -171.4366727 -0.354643E-08 0.439E-04 0.58 20.2 T SCC iter. ... 0 min, 0.297 sec gradient ... 0 min, 0.122 sec * total energy : -168.6829776 Eh change -0.6550465E-04 Eh gradient norm : 0.0023999 Eh/α predicted -0.4348370E-04 ( -33.62%) displ. norm : 0.3027275 α lambda -0.9555792E-04 maximum displ.: 0.1685376 α in ANC's #5, #4, #3, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -171.4369133 -0.171437E+03 0.543E-02 0.58 0.0 T 2 -171.4368702 0.431166E-04 0.111E-01 0.58 1.0 T 3 -171.4369217 -0.515072E-04 0.202E-02 0.58 1.0 T 4 -171.4369208 0.903331E-06 0.111E-02 0.58 1.0 T 5 -171.4369221 -0.131969E-05 0.227E-03 0.58 3.9 T 6 -171.4369223 -0.132230E-06 0.496E-04 0.58 17.9 T 7 -171.4369223 -0.536386E-08 0.535E-04 0.58 16.6 T SCC iter. ... 0 min, 0.300 sec gradient ... 0 min, 0.128 sec * total energy : -168.6830550 Eh change -0.7732687E-04 Eh gradient norm : 0.0025129 Eh/α predicted -0.5215897E-04 ( -32.55%) displ. norm : 0.3590160 α lambda -0.1076936E-03 maximum displ.: 0.2023515 α in ANC's #5, #4, #3, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -171.4372812 -0.171437E+03 0.704E-02 0.59 0.0 T 2 -171.4372013 0.799043E-04 0.151E-01 0.59 1.0 T 3 -171.4372964 -0.951034E-04 0.241E-02 0.59 1.0 T 4 -171.4372949 0.149659E-05 0.137E-02 0.59 1.0 T 5 -171.4372969 -0.203558E-05 0.278E-03 0.59 3.2 T 6 -171.4372971 -0.184093E-06 0.680E-04 0.59 13.1 T 7 -171.4372971 -0.136373E-07 0.546E-04 0.59 16.3 T SCC iter. ... 0 min, 0.260 sec gradient ... 0 min, 0.120 sec * total energy : -168.6831424 Eh change -0.8743379E-04 Eh gradient norm : 0.0030573 Eh/α predicted -0.6078947E-04 ( -30.47%) displ. norm : 0.3846175 α lambda -0.1104893E-03 maximum displ.: 0.2197006 α in ANC's #5, #4, #3, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -171.4373908 -0.171437E+03 0.759E-02 0.60 0.0 T 2 -171.4372990 0.918131E-04 0.161E-01 0.60 1.0 T 3 -171.4374086 -0.109538E-03 0.263E-02 0.60 1.0 T 4 -171.4374070 0.158835E-05 0.121E-02 0.60 1.0 T 5 -171.4374092 -0.226846E-05 0.324E-03 0.60 2.7 T 6 -171.4374094 -0.181154E-06 0.951E-04 0.60 9.3 T 7 -171.4374095 -0.235737E-07 0.811E-04 0.60 10.9 T SCC iter. ... 0 min, 0.265 sec gradient ... 0 min, 0.129 sec * total energy : -168.6832323 Eh change -0.8989625E-04 Eh gradient norm : 0.0032762 Eh/α predicted -0.6342078E-04 ( -29.45%) displ. norm : 0.3992669 α lambda -0.1127518E-03 maximum displ.: 0.2310004 α in ANC's #5, #4, #3, ... * RMSD in coord.: 0.4314381 α energy gain -0.2287794E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0025330455894385E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010039 0.010104 0.010160 0.010269 0.010346 0.010451 0.010474 0.010518 0.010566 0.010702 0.010732 Highest eigenvalues 2.008119 2.018785 2.019752 2.020901 2.031111 2.032051 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -171.4375103 -0.171438E+03 0.766E-02 0.61 0.0 T 2 -171.4374245 0.857725E-04 0.157E-01 0.61 1.0 T 3 -171.4375276 -0.103033E-03 0.286E-02 0.61 1.0 T 4 -171.4375257 0.191386E-05 0.119E-02 0.61 1.0 T 5 -171.4375285 -0.283800E-05 0.354E-03 0.61 2.5 T 6 -171.4375287 -0.193149E-06 0.117E-03 0.61 7.6 T 7 -171.4375287 -0.281990E-07 0.101E-03 0.61 8.7 T 8 -171.4375287 -0.122414E-07 0.285E-04 0.61 31.1 T 9 -171.4375287 0.469470E-09 0.244E-04 0.61 36.4 T SCC iter. ... 0 min, 0.335 sec gradient ... 0 min, 0.122 sec * total energy : -168.6833247 Eh change -0.9242430E-04 Eh gradient norm : 0.0029018 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0451376 α lambda -0.3970924E-04 maximum displ.: 0.0169650 α in ANC's #5, #12, #23, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -171.4380461 -0.171438E+03 0.935E-03 0.61 0.0 T 2 -171.4380452 0.826251E-06 0.172E-02 0.61 1.0 T 3 -171.4380466 -0.133497E-05 0.401E-03 0.61 2.2 T 4 -171.4380465 0.413577E-07 0.212E-03 0.61 4.2 T 5 -171.4380466 -0.841146E-07 0.149E-03 0.61 6.0 T 6 -171.4380466 -0.176290E-07 0.251E-04 0.61 35.3 T 7 -171.4380466 0.652449E-09 0.232E-04 0.61 38.2 T SCC iter. ... 0 min, 0.300 sec gradient ... 0 min, 0.129 sec * total energy : -168.6833590 Eh change -0.3425168E-04 Eh gradient norm : 0.0015844 Eh/α predicted -0.2013348E-04 ( -41.22%) displ. norm : 0.2317089 α lambda -0.9251900E-04 maximum displ.: 0.0978875 α in ANC's #5, #12, #23, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -171.4388956 -0.171439E+03 0.319E-02 0.60 0.0 T 2 -171.4388974 -0.182361E-05 0.263E-02 0.60 1.0 T 3 -171.4388994 -0.198578E-05 0.211E-02 0.60 1.0 T 4 -171.4388999 -0.519760E-06 0.751E-03 0.60 1.2 T 5 -171.4389011 -0.114103E-05 0.447E-03 0.60 2.0 T 6 -171.4389013 -0.206507E-06 0.111E-03 0.60 8.0 T 7 -171.4389013 -0.127329E-08 0.130E-03 0.60 6.8 T 8 -171.4389013 -0.834459E-08 0.289E-04 0.60 30.7 T 9 -171.4389013 -0.191969E-08 0.188E-04 0.60 47.2 T SCC iter. ... 0 min, 0.373 sec gradient ... 0 min, 0.109 sec * total energy : -168.6834169 Eh change -0.5787755E-04 Eh gradient norm : 0.0032182 Eh/α predicted -0.4736363E-04 ( -18.17%) displ. norm : 0.0321238 α lambda -0.2077566E-04 maximum displ.: 0.0189029 α in ANC's #5, #3, #12, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -171.4387309 -0.171439E+03 0.829E-03 0.60 0.0 T 2 -171.4387299 0.105115E-05 0.175E-02 0.60 1.0 T 3 -171.4387312 -0.129936E-05 0.283E-03 0.60 3.1 T 4 -171.4387311 0.502799E-07 0.331E-03 0.60 2.7 T 5 -171.4387312 -0.649336E-07 0.476E-04 0.60 18.6 T 6 -171.4387312 -0.507211E-08 0.303E-04 0.60 29.3 T SCC iter. ... 0 min, 0.225 sec gradient ... 0 min, 0.113 sec * total energy : -168.6834352 Eh change -0.1838319E-04 Eh gradient norm : 0.0022411 Eh/α predicted -0.1039899E-04 ( -43.43%) displ. norm : 0.1465990 α lambda -0.6833371E-04 maximum displ.: 0.0813788 α in ANC's #5, #3, #12, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -171.4382162 -0.171438E+03 0.234E-02 0.60 0.0 T 2 -171.4382105 0.573613E-05 0.411E-02 0.60 1.0 T 3 -171.4382178 -0.731080E-05 0.110E-02 0.60 1.0 T 4 -171.4382173 0.536806E-06 0.807E-03 0.60 1.1 T 5 -171.4382180 -0.716217E-06 0.173E-03 0.60 5.1 T 6 -171.4382181 -0.465954E-07 0.444E-04 0.60 20.0 T 7 -171.4382181 -0.522471E-08 0.338E-04 0.60 26.3 T SCC iter. ... 0 min, 0.343 sec gradient ... 0 min, 0.128 sec * total energy : -168.6834815 Eh change -0.4626671E-04 Eh gradient norm : 0.0014399 Eh/α predicted -0.3504048E-04 ( -24.26%) displ. norm : 0.2295471 α lambda -0.3366903E-04 maximum displ.: 0.1280549 α in ANC's #5, #3, #12, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -171.4376642 -0.171438E+03 0.384E-02 0.60 0.0 T 2 -171.4376407 0.234994E-04 0.797E-02 0.60 1.0 T 3 -171.4376688 -0.280693E-04 0.142E-02 0.60 1.0 T 4 -171.4376679 0.935383E-06 0.108E-02 0.60 1.0 T 5 -171.4376690 -0.111215E-05 0.153E-03 0.60 5.8 T 6 -171.4376691 -0.707009E-07 0.822E-04 0.60 10.8 T 7 -171.4376691 -0.871231E-08 0.465E-04 0.60 19.1 T SCC iter. ... 0 min, 0.265 sec gradient ... 0 min, 0.113 sec * total energy : -168.6835189 Eh change -0.3742300E-04 Eh gradient norm : 0.0030770 Eh/α predicted -0.1723432E-04 ( -53.95%) displ. norm : 0.1611065 α lambda -0.3762038E-04 maximum displ.: 0.0900825 α in ANC's #5, #3, #2, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -171.4377124 -0.171438E+03 0.238E-02 0.60 0.0 T 2 -171.4377041 0.833023E-05 0.472E-02 0.60 1.0 T 3 -171.4377140 -0.993711E-05 0.951E-03 0.60 1.0 T 4 -171.4377138 0.181206E-06 0.564E-03 0.60 1.6 T 5 -171.4377141 -0.267574E-06 0.847E-04 0.60 10.5 T 6 -171.4377141 -0.214221E-07 0.465E-04 0.60 19.1 T SCC iter. ... 0 min, 0.250 sec gradient ... 0 min, 0.110 sec * total energy : -168.6835532 Eh change -0.3428929E-04 Eh gradient norm : 0.0025850 Eh/α predicted -0.1930033E-04 ( -43.71%) displ. norm : 0.3145662 α lambda -0.7493260E-04 maximum displ.: 0.1768100 α in ANC's #5, #3, #2, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -171.4378048 -0.171438E+03 0.464E-02 0.61 0.0 T 2 -171.4377715 0.332734E-04 0.940E-02 0.60 1.0 T 3 -171.4378110 -0.394834E-04 0.177E-02 0.61 1.0 T 4 -171.4378103 0.685117E-06 0.891E-03 0.61 1.0 T 5 -171.4378113 -0.977516E-06 0.143E-03 0.61 6.2 T 6 -171.4378114 -0.543164E-07 0.830E-04 0.61 10.7 T 7 -171.4378114 -0.914972E-08 0.500E-04 0.61 17.8 T SCC iter. ... 0 min, 0.330 sec gradient ... 0 min, 0.125 sec * total energy : -168.6836165 Eh change -0.6331075E-04 Eh gradient norm : 0.0012588 Eh/α predicted -0.4117566E-04 ( -34.96%) displ. norm : 0.6145020 α lambda -0.7875248E-04 maximum displ.: 0.3498060 α in ANC's #5, #3, #2, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -171.4368165 -0.171437E+03 0.875E-02 0.61 0.0 T 2 -171.4366989 0.117573E-03 0.177E-01 0.61 1.0 T 3 -171.4368384 -0.139477E-03 0.334E-02 0.61 1.0 T 4 -171.4368359 0.247405E-05 0.181E-02 0.61 1.0 T 5 -171.4368394 -0.352016E-05 0.271E-03 0.61 3.3 T 6 -171.4368396 -0.233810E-06 0.150E-03 0.61 5.9 T 7 -171.4368397 -0.203287E-07 0.943E-04 0.61 9.4 T 8 -171.4368397 -0.110581E-07 0.281E-04 0.61 31.6 T SCC iter. ... 0 min, 0.339 sec gradient ... 0 min, 0.115 sec * total energy : -168.6837075 Eh change -0.9101208E-04 Eh gradient norm : 0.0020939 Eh/α predicted -0.4598479E-04 ( -49.47%) displ. norm : 0.3318113 α lambda -0.5937783E-04 maximum displ.: 0.1922496 α in ANC's #5, #3, #2, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -171.4371828 -0.171437E+03 0.434E-02 0.62 0.0 T 2 -171.4371563 0.264154E-04 0.847E-02 0.62 1.0 T 3 -171.4371878 -0.314500E-04 0.174E-02 0.62 1.0 T 4 -171.4371871 0.731710E-06 0.105E-02 0.62 1.0 T 5 -171.4371881 -0.105103E-05 0.134E-03 0.62 6.6 T 6 -171.4371882 -0.750887E-07 0.588E-04 0.62 15.1 T 7 -171.4371882 -0.426510E-08 0.520E-04 0.62 17.0 T SCC iter. ... 0 min, 0.301 sec gradient ... 0 min, 0.125 sec * total energy : -168.6837624 Eh change -0.5481885E-04 Eh gradient norm : 0.0021710 Eh/α predicted -0.3295982E-04 ( -39.88%) displ. norm : 0.4565645 α lambda -0.9852204E-04 maximum displ.: 0.2656102 α in ANC's #5, #2, #3, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -171.4381149 -0.171438E+03 0.551E-02 0.62 0.0 T 2 -171.4380775 0.373471E-04 0.102E-01 0.63 1.0 T 3 -171.4381226 -0.450610E-04 0.236E-02 0.63 1.0 T 4 -171.4381208 0.180691E-05 0.148E-02 0.62 1.0 T 5 -171.4381233 -0.249495E-05 0.186E-03 0.63 4.8 T 6 -171.4381235 -0.182135E-06 0.734E-04 0.63 12.1 T 7 -171.4381235 -0.974151E-08 0.674E-04 0.63 13.2 T SCC iter. ... 0 min, 0.284 sec gradient ... 0 min, 0.127 sec * total energy : -168.6838510 Eh change -0.8861484E-04 Eh gradient norm : 0.0017997 Eh/α predicted -0.5953239E-04 ( -32.82%) displ. norm : 0.8529886 α lambda -0.1232497E-03 maximum displ.: 0.4973464 α in ANC's #5, #2, #3, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -171.4374013 -0.171437E+03 0.975E-02 0.63 0.0 T 2 -171.4372989 0.102348E-03 0.171E-01 0.64 1.0 T 3 -171.4374247 -0.125809E-03 0.445E-02 0.64 1.0 T 4 -171.4374170 0.773030E-05 0.275E-02 0.63 1.0 T 5 -171.4374275 -0.105355E-04 0.363E-03 0.64 2.4 T 6 -171.4374283 -0.755944E-06 0.144E-03 0.64 6.2 T 7 -171.4374283 -0.394744E-07 0.126E-03 0.64 7.0 T 8 -171.4374284 -0.233016E-07 0.478E-04 0.64 18.6 T 9 -171.4374284 -0.793619E-09 0.318E-04 0.64 27.9 T SCC iter. ... 0 min, 0.325 sec gradient ... 0 min, 0.125 sec * total energy : -168.6839951 Eh change -0.1441666E-03 Eh gradient norm : 0.0018816 Eh/α predicted -0.8155780E-04 ( -43.43%) displ. norm : 0.6159531 α lambda -0.7737627E-04 maximum displ.: 0.3616521 α in ANC's #5, #3, #2, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -171.4389481 -0.171439E+03 0.675E-02 0.64 0.0 T 2 -171.4389056 0.425040E-04 0.111E-01 0.64 1.0 T 3 -171.4389586 -0.529569E-04 0.330E-02 0.64 1.0 T 4 -171.4389549 0.364333E-05 0.177E-02 0.64 1.0 T 5 -171.4389603 -0.537550E-05 0.268E-03 0.64 3.3 T 6 -171.4389607 -0.383497E-06 0.925E-04 0.64 9.6 T 7 -171.4389607 -0.116887E-07 0.824E-04 0.64 10.8 T SCC iter. ... 0 min, 0.259 sec gradient ... 0 min, 0.127 sec * total energy : -168.6840801 Eh change -0.8492472E-04 Eh gradient norm : 0.0018230 Eh/α predicted -0.4521505E-04 ( -46.76%) displ. norm : 0.5641949 α lambda -0.5373172E-04 maximum displ.: 0.3330132 α in ANC's #5, #3, #2, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -171.4367134 -0.171437E+03 0.712E-02 0.65 0.0 T 2 -171.4366438 0.696562E-04 0.135E-01 0.65 1.0 T 3 -171.4367289 -0.850755E-04 0.291E-02 0.65 1.0 T 4 -171.4367248 0.410000E-05 0.227E-02 0.65 1.0 T 5 -171.4367299 -0.508884E-05 0.243E-03 0.65 3.7 T 6 -171.4367302 -0.323382E-06 0.168E-03 0.65 5.3 T 7 -171.4367302 -0.450259E-07 0.992E-04 0.65 8.9 T 8 -171.4367302 -0.111603E-07 0.321E-04 0.65 27.6 T SCC iter. ... 0 min, 0.340 sec gradient ... 0 min, 0.109 sec * total energy : -168.6841311 Eh change -0.5103214E-04 Eh gradient norm : 0.0029201 Eh/α predicted -0.3066705E-04 ( -39.91%) displ. norm : 0.2880785 α lambda -0.5873838E-04 maximum displ.: 0.1705901 α in ANC's #5, #3, #2, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -171.4390922 -0.171439E+03 0.373E-02 0.65 0.0 T 2 -171.4390734 0.187603E-04 0.708E-02 0.65 1.0 T 3 -171.4390964 -0.230100E-04 0.152E-02 0.65 1.0 T 4 -171.4390956 0.838002E-06 0.120E-02 0.65 1.0 T 5 -171.4390967 -0.112789E-05 0.122E-03 0.65 7.3 T 6 -171.4390968 -0.668338E-07 0.532E-04 0.65 16.7 T 7 -171.4390968 -0.278888E-08 0.611E-04 0.65 14.5 T SCC iter. ... 0 min, 0.302 sec gradient ... 0 min, 0.113 sec * total energy : -168.6841731 Eh change -0.4201847E-04 Eh gradient norm : 0.0013088 Eh/α predicted -0.3181133E-04 ( -24.29%) displ. norm : 0.5342771 α lambda -0.3803586E-04 maximum displ.: 0.3225638 α in ANC's #5, #3, #2, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -171.4386669 -0.171439E+03 0.728E-02 0.66 0.0 T 2 -171.4385865 0.803944E-04 0.144E-01 0.66 1.0 T 3 -171.4386847 -0.982643E-04 0.277E-02 0.66 1.0 T 4 -171.4386811 0.366860E-05 0.242E-02 0.66 1.0 T 5 -171.4386856 -0.455625E-05 0.241E-03 0.66 3.7 T 6 -171.4386859 -0.229704E-06 0.150E-03 0.66 5.9 T 7 -171.4386859 -0.411564E-07 0.127E-03 0.66 7.0 T 8 -171.4386859 -0.185877E-07 0.306E-04 0.66 29.0 T 9 -171.4386859 0.329607E-09 0.244E-04 0.66 36.4 T SCC iter. ... 0 min, 0.334 sec gradient ... 0 min, 0.129 sec * total energy : -168.6842099 Eh change -0.3678694E-04 Eh gradient norm : 0.0012386 Eh/α predicted -0.2143599E-04 ( -41.73%) displ. norm : 0.2516546 α lambda -0.2284560E-04 maximum displ.: 0.1504104 α in ANC's #5, #3, #2, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -171.4404298 -0.171440E+03 0.429E-02 0.66 0.0 T 2 -171.4403951 0.347283E-04 0.929E-02 0.66 1.0 T 3 -171.4404378 -0.427458E-04 0.134E-02 0.66 1.0 T 4 -171.4404364 0.137171E-05 0.146E-02 0.66 1.0 T 5 -171.4404380 -0.157893E-05 0.165E-03 0.66 5.4 T 6 -171.4404381 -0.115151E-06 0.133E-03 0.66 6.7 T 7 -171.4404382 -0.168420E-07 0.695E-04 0.66 12.8 T 8 -171.4404382 -0.911496E-08 0.160E-04 0.66 55.6 T SCC iter. ... 0 min, 0.297 sec gradient ... 0 min, 0.114 sec * total energy : -168.6842327 Eh change -0.2275612E-04 Eh gradient norm : 0.0014054 Eh/α predicted -0.1174676E-04 ( -48.38%) displ. norm : 0.3439679 α lambda -0.2304324E-04 maximum displ.: 0.2099072 α in ANC's #5, #3, #2, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -171.4385170 -0.171439E+03 0.557E-02 0.67 0.0 T 2 -171.4384643 0.527649E-04 0.115E-01 0.67 1.0 T 3 -171.4385291 -0.648448E-04 0.192E-02 0.67 1.0 T 4 -171.4385269 0.226666E-05 0.194E-02 0.67 1.0 T 5 -171.4385295 -0.267441E-05 0.205E-03 0.67 4.3 T 6 -171.4385297 -0.175062E-06 0.147E-03 0.67 6.0 T 7 -171.4385297 -0.272199E-07 0.888E-04 0.67 10.0 T 8 -171.4385297 -0.112921E-07 0.203E-04 0.67 43.6 T SCC iter. ... 0 min, 0.343 sec gradient ... 0 min, 0.113 sec * total energy : -168.6842536 Eh change -0.2098928E-04 Eh gradient norm : 0.0018867 Eh/α predicted -0.1213079E-04 ( -42.20%) displ. norm : 0.1299568 α lambda -0.1705289E-04 maximum displ.: 0.0655410 α in ANC's #5, #15, #3, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -171.4408159 -0.171441E+03 0.221E-02 0.67 0.0 T 2 -171.4408088 0.709495E-05 0.437E-02 0.67 1.0 T 3 -171.4408180 -0.915844E-05 0.811E-03 0.67 1.1 T 4 -171.4408177 0.295772E-06 0.869E-03 0.67 1.0 T 5 -171.4408181 -0.386618E-06 0.111E-03 0.67 8.0 T 6 -171.4408181 -0.560465E-07 0.593E-04 0.67 15.0 T 7 -171.4408181 -0.446340E-08 0.515E-04 0.67 17.2 T SCC iter. ... 0 min, 0.275 sec gradient ... 0 min, 0.123 sec * total energy : -168.6842699 Eh change -0.1622151E-04 Eh gradient norm : 0.0012673 Eh/α predicted -0.8594483E-05 ( -47.02%) displ. norm : 0.2091020 α lambda -0.1603261E-04 maximum displ.: 0.1312110 α in ANC's #5, #3, #4, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -171.4406406 -0.171441E+03 0.297E-02 0.68 0.0 T 2 -171.4406290 0.115689E-04 0.538E-02 0.67 1.0 T 3 -171.4406435 -0.144780E-04 0.126E-02 0.68 1.0 T 4 -171.4406427 0.842267E-06 0.104E-02 0.68 1.0 T 5 -171.4406437 -0.106194E-05 0.112E-03 0.68 7.9 T 6 -171.4406438 -0.696381E-07 0.777E-04 0.68 11.4 T 7 -171.4406438 -0.128549E-07 0.544E-04 0.68 16.3 T SCC iter. ... 0 min, 0.259 sec gradient ... 0 min, 0.128 sec * total energy : -168.6842891 Eh change -0.1918329E-04 Eh gradient norm : 0.0014080 Eh/α predicted -0.8173178E-05 ( -57.39%) displ. norm : 0.3420170 α lambda -0.3124699E-04 maximum displ.: 0.2134518 α in ANC's #5, #3, #4, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -171.4406527 -0.171441E+03 0.416E-02 0.68 0.0 T 2 -171.4406446 0.803997E-05 0.496E-02 0.68 1.0 T 3 -171.4406547 -0.100688E-04 0.276E-02 0.68 1.0 T 4 -171.4406544 0.273473E-06 0.146E-02 0.68 1.0 T 5 -171.4406570 -0.253616E-05 0.207E-03 0.68 4.3 T 6 -171.4406572 -0.193567E-06 0.941E-04 0.68 9.4 T 7 -171.4406572 -0.713823E-08 0.923E-04 0.68 9.6 T SCC iter. ... 0 min, 0.280 sec gradient ... 0 min, 0.112 sec * total energy : -168.6843215 Eh change -0.3241065E-04 Eh gradient norm : 0.0017688 Eh/α predicted -0.1643839E-04 ( -49.28%) displ. norm : 0.3125732 α lambda -0.2435693E-04 maximum displ.: 0.2004839 α in ANC's #5, #3, #4, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -171.4402272 -0.171440E+03 0.377E-02 0.68 0.0 T 2 -171.4402218 0.537404E-05 0.424E-02 0.68 1.0 T 3 -171.4402284 -0.658083E-05 0.266E-02 0.68 1.0 T 4 -171.4402284 0.507370E-08 0.955E-03 0.68 1.0 T 5 -171.4402306 -0.227260E-05 0.243E-03 0.68 3.7 T 6 -171.4402308 -0.172734E-06 0.755E-04 0.68 11.8 T 7 -171.4402308 -0.326182E-08 0.721E-04 0.68 12.3 T SCC iter. ... 0 min, 0.264 sec gradient ... 0 min, 0.122 sec * total energy : -168.6843481 Eh change -0.2658834E-04 Eh gradient norm : 0.0022907 Eh/α predicted -0.1270998E-04 ( -52.20%) displ. norm : 0.2394907 α lambda -0.3489225E-04 maximum displ.: 0.1492250 α in ANC's #5, #4, #3, ... * RMSD in coord.: 0.5942577 α energy gain -0.1115750E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0032007197648744E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010037 0.010101 0.010153 0.010312 0.010350 0.010439 0.010464 0.010531 0.010578 0.010644 0.010703 Highest eigenvalues 2.010178 2.019862 2.021167 2.021429 2.030899 2.031835 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -171.4406313 -0.171441E+03 0.284E-02 0.68 0.0 T 2 -171.4406314 -0.143473E-06 0.201E-02 0.68 1.0 T 3 -171.4406276 0.380683E-05 0.288E-02 0.68 1.0 T 4 -171.4406319 -0.429316E-05 0.736E-03 0.68 1.2 T 5 -171.4406328 -0.922124E-06 0.244E-03 0.68 3.6 T 6 -171.4406330 -0.123886E-06 0.510E-04 0.68 17.4 T 7 -171.4406330 -0.246831E-08 0.488E-04 0.68 18.2 T SCC iter. ... 0 min, 0.308 sec gradient ... 0 min, 0.107 sec * total energy : -168.6843771 Eh change -0.2904433E-04 Eh gradient norm : 0.0021215 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0412334 α lambda -0.3150589E-04 maximum displ.: 0.0288418 α in ANC's #28, #26, #12, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -171.4413229 -0.171441E+03 0.515E-03 0.68 0.0 T 2 -171.4413228 0.497105E-07 0.542E-03 0.68 1.6 T 3 -171.4413230 -0.153926E-06 0.334E-03 0.68 2.7 T 4 -171.4413229 0.497742E-07 0.223E-03 0.68 4.0 T 5 -171.4413230 -0.892302E-07 0.469E-04 0.68 18.9 T 6 -171.4413230 -0.127883E-08 0.252E-04 0.68 35.3 T SCC iter. ... 0 min, 0.224 sec gradient ... 0 min, 0.123 sec * total energy : -168.6844050 Eh change -0.2791730E-04 Eh gradient norm : 0.0010024 Eh/α predicted -0.1586161E-04 ( -43.18%) displ. norm : 0.2659420 α lambda -0.1008243E-03 maximum displ.: 0.1866081 α in ANC's #28, #26, #12, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -171.4424143 -0.171442E+03 0.313E-02 0.69 0.0 T 2 -171.4424079 0.638574E-05 0.456E-02 0.69 1.0 T 3 -171.4424190 -0.111397E-04 0.164E-02 0.69 1.0 T 4 -171.4424167 0.233924E-05 0.146E-02 0.69 1.0 T 5 -171.4424196 -0.296996E-05 0.270E-03 0.69 3.3 T 6 -171.4424198 -0.192525E-06 0.105E-03 0.69 8.4 T 7 -171.4424198 -0.844469E-08 0.647E-04 0.69 13.7 T 8 -171.4424199 -0.240671E-07 0.258E-04 0.69 34.4 T SCC iter. ... 0 min, 0.357 sec gradient ... 0 min, 0.111 sec * total energy : -168.6845199 Eh change -0.1148504E-03 Eh gradient norm : 0.0026767 Eh/α predicted -0.5199804E-04 ( -54.73%) displ. norm : 0.3256229 α lambda -0.1486463E-03 maximum displ.: 0.2439838 α in ANC's #28, #26, #12, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -171.4403011 -0.171440E+03 0.337E-02 0.69 0.0 T 2 -171.4402967 0.439139E-05 0.419E-02 0.69 1.0 T 3 -171.4403066 -0.981542E-05 0.207E-02 0.69 1.0 T 4 -171.4403045 0.203780E-05 0.142E-02 0.69 1.0 T 5 -171.4403078 -0.325827E-05 0.360E-03 0.69 2.5 T 6 -171.4403082 -0.405247E-06 0.134E-03 0.69 6.6 T 7 -171.4403082 0.167316E-08 0.119E-03 0.69 7.4 T 8 -171.4403082 -0.167545E-07 0.332E-04 0.69 26.8 T 9 -171.4403082 -0.281545E-08 0.199E-04 0.69 44.5 T SCC iter. ... 0 min, 0.366 sec gradient ... 0 min, 0.108 sec * total energy : -168.6846272 Eh change -0.1073713E-03 Eh gradient norm : 0.0063265 Eh/α predicted -0.8220374E-04 ( -23.44%) displ. norm : 0.1593957 α lambda -0.9056606E-04 maximum displ.: 0.1195309 α in ANC's #28, #26, #9, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -171.4390499 -0.171439E+03 0.181E-02 0.70 0.0 T 2 -171.4390491 0.827366E-06 0.213E-02 0.70 1.0 T 3 -171.4390515 -0.242981E-05 0.115E-02 0.70 1.0 T 4 -171.4390511 0.368218E-06 0.845E-03 0.70 1.1 T 5 -171.4390519 -0.754325E-06 0.205E-03 0.70 4.3 T 6 -171.4390520 -0.145499E-06 0.610E-04 0.70 14.5 T 7 -171.4390520 0.115867E-08 0.651E-04 0.70 13.6 T SCC iter. ... 0 min, 0.331 sec gradient ... 0 min, 0.124 sec * total energy : -168.6846997 Eh change -0.7251247E-04 Eh gradient norm : 0.0077921 Eh/α predicted -0.4645556E-04 ( -35.93%) displ. norm : 0.3125776 α lambda -0.3858533E-03 maximum displ.: 0.2105381 α in ANC's #28, #9, #17, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -171.4374501 -0.171437E+03 0.435E-02 0.70 0.0 T 2 -171.4374552 -0.503795E-05 0.318E-02 0.70 1.0 T 3 -171.4374544 0.719381E-06 0.331E-02 0.70 1.0 T 4 -171.4374575 -0.308031E-05 0.143E-02 0.70 1.0 T 5 -171.4374609 -0.336178E-05 0.673E-03 0.70 1.3 T 6 -171.4374613 -0.470262E-06 0.111E-03 0.70 8.0 T 7 -171.4374614 -0.173920E-07 0.110E-03 0.70 8.1 T 8 -171.4374614 -0.225660E-07 0.352E-04 0.70 25.2 T 9 -171.4374614 0.144593E-08 0.256E-04 0.70 34.7 T SCC iter. ... 0 min, 0.303 sec gradient ... 0 min, 0.104 sec * total energy : -168.6849351 Eh change -0.2353376E-03 Eh gradient norm : 0.0083976 Eh/α predicted -0.2118006E-03 ( -10.00%) displ. norm : 0.2397133 α lambda -0.1889285E-03 maximum displ.: 0.1665718 α in ANC's #28, #9, #26, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -171.4362516 -0.171436E+03 0.316E-02 0.70 0.0 T 2 -171.4362531 -0.155583E-05 0.276E-02 0.70 1.0 T 3 -171.4362563 -0.314598E-05 0.190E-02 0.70 1.0 T 4 -171.4362557 0.552675E-06 0.647E-03 0.70 1.4 T 5 -171.4362573 -0.159207E-05 0.437E-03 0.70 2.0 T 6 -171.4362575 -0.223715E-06 0.121E-03 0.70 7.3 T 7 -171.4362575 -0.122296E-07 0.946E-04 0.70 9.4 T 8 -171.4362576 -0.190281E-07 0.431E-04 0.70 20.6 T SCC iter. ... 0 min, 0.263 sec gradient ... 0 min, 0.101 sec * total energy : -168.6850729 Eh change -0.1378444E-03 Eh gradient norm : 0.0110014 Eh/α predicted -0.9995640E-04 ( -27.49%) displ. norm : 0.3894686 α lambda -0.6070663E-03 maximum displ.: 0.1660334 α in ANC's #28, #23, #9, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -171.4397650 -0.171440E+03 0.681E-02 0.69 0.0 T 2 -171.4397585 0.645605E-05 0.711E-02 0.69 1.0 T 3 -171.4397861 -0.276091E-04 0.391E-02 0.69 1.0 T 4 -171.4397810 0.512480E-05 0.296E-02 0.69 1.0 T 5 -171.4397894 -0.836120E-05 0.110E-02 0.69 1.0 T 6 -171.4397905 -0.110561E-05 0.294E-03 0.69 3.0 T 7 -171.4397905 -0.745677E-07 0.175E-03 0.69 5.1 T 8 -171.4397906 -0.511377E-07 0.588E-04 0.69 15.1 T 9 -171.4397906 -0.116576E-07 0.360E-04 0.69 24.7 T SCC iter. ... 0 min, 0.344 sec gradient ... 0 min, 0.120 sec * total energy : -168.6853490 Eh change -0.2760424E-03 Eh gradient norm : 0.0077023 Eh/α predicted -0.3496008E-03 ( 26.65%) displ. norm : 0.3296726 α lambda -0.3368980E-03 maximum displ.: 0.2130871 α in ANC's #28, #3, #9, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -171.4363689 -0.171436E+03 0.439E-02 0.68 0.0 T 2 -171.4363681 0.797002E-06 0.429E-02 0.68 1.0 T 3 -171.4363755 -0.747656E-05 0.299E-02 0.68 1.0 T 4 -171.4363754 0.147916E-06 0.209E-02 0.68 1.0 T 5 -171.4363794 -0.398422E-05 0.457E-03 0.68 1.9 T 6 -171.4363798 -0.462174E-06 0.213E-03 0.68 4.2 T 7 -171.4363799 -0.896875E-07 0.171E-03 0.68 5.2 T 8 -171.4363800 -0.320896E-07 0.583E-04 0.68 15.2 T 9 -171.4363799 0.514586E-08 0.545E-04 0.68 16.3 T SCC iter. ... 0 min, 0.351 sec gradient ... 0 min, 0.104 sec * total energy : -168.6854552 Eh change -0.1062233E-03 Eh gradient norm : 0.0133452 Eh/α predicted -0.1867727E-03 ( 75.83%) displ. norm : 0.1462212 α lambda -0.4022782E-03 maximum displ.: 0.0748345 α in ANC's #28, #22, #24, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -171.4405348 -0.171441E+03 0.320E-02 0.68 0.0 T 2 -171.4405319 0.290388E-05 0.453E-02 0.68 1.0 T 3 -171.4405406 -0.864386E-05 0.173E-02 0.68 1.0 T 4 -171.4405394 0.115613E-05 0.122E-02 0.68 1.0 T 5 -171.4405414 -0.199595E-05 0.407E-03 0.68 2.2 T 6 -171.4405415 -0.130376E-06 0.144E-03 0.68 6.1 T 7 -171.4405416 -0.342474E-07 0.937E-04 0.68 9.5 T 8 -171.4405416 -0.347478E-07 0.628E-04 0.68 14.1 T SCC iter. ... 0 min, 0.225 sec gradient ... 0 min, 0.111 sec * total energy : -168.6857138 Eh change -0.2586375E-03 Eh gradient norm : 0.0063298 Eh/α predicted -0.2054436E-03 ( -20.57%) displ. norm : 0.2387648 α lambda -0.2971285E-03 maximum displ.: 0.0914746 α in ANC's #3, #14, #15, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -171.4412082 -0.171441E+03 0.374E-02 0.68 0.0 T 2 -171.4411928 0.154873E-04 0.649E-02 0.68 1.0 T 3 -171.4412143 -0.215267E-04 0.165E-02 0.68 1.0 T 4 -171.4412130 0.131322E-05 0.112E-02 0.68 1.0 T 5 -171.4412148 -0.178729E-05 0.270E-03 0.68 3.3 T 6 -171.4412150 -0.269433E-06 0.742E-04 0.68 12.0 T 7 -171.4412150 -0.266684E-08 0.840E-04 0.68 10.6 T SCC iter. ... 0 min, 0.215 sec gradient ... 0 min, 0.085 sec * total energy : -168.6859557 Eh change -0.2418196E-03 Eh gradient norm : 0.0050576 Eh/α predicted -0.1570412E-03 ( -35.06%) displ. norm : 0.4913375 α lambda -0.4778544E-03 maximum displ.: 0.1890578 α in ANC's #3, #28, #14, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -171.4388880 -0.171439E+03 0.660E-02 0.68 0.0 T 2 -171.4388570 0.309800E-04 0.964E-02 0.68 1.0 T 3 -171.4389066 -0.495445E-04 0.354E-02 0.68 1.0 T 4 -171.4389011 0.542869E-05 0.244E-02 0.68 1.0 T 5 -171.4389093 -0.813394E-05 0.564E-03 0.68 1.6 T 6 -171.4389104 -0.107655E-05 0.161E-03 0.68 5.5 T 7 -171.4389104 -0.338291E-07 0.162E-03 0.68 5.5 T 8 -171.4389104 -0.321699E-07 0.502E-04 0.68 17.7 T 9 -171.4389104 0.999734E-09 0.338E-04 0.68 26.3 T SCC iter. ... 0 min, 0.324 sec gradient ... 0 min, 0.122 sec * total energy : -168.6863167 Eh change -0.3610023E-03 Eh gradient norm : 0.0070559 Eh/α predicted -0.2966083E-03 ( -17.84%) displ. norm : 0.4151899 α lambda -0.4196933E-03 maximum displ.: 0.1690017 α in ANC's #3, #5, #1, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -171.4380167 -0.171438E+03 0.538E-02 0.68 0.0 T 2 -171.4380050 0.117402E-04 0.666E-02 0.68 1.0 T 3 -171.4380264 -0.214655E-04 0.336E-02 0.68 1.0 T 4 -171.4380239 0.252501E-05 0.163E-02 0.68 1.0 T 5 -171.4380296 -0.564652E-05 0.578E-03 0.68 1.5 T 6 -171.4380301 -0.589249E-06 0.152E-03 0.68 5.8 T 7 -171.4380302 -0.205146E-07 0.124E-03 0.68 7.1 T 8 -171.4380302 -0.182237E-07 0.325E-04 0.68 27.3 T 9 -171.4380302 0.305513E-08 0.310E-04 0.68 28.7 T SCC iter. ... 0 min, 0.336 sec gradient ... 0 min, 0.106 sec * total energy : -168.6866158 Eh change -0.2990988E-03 Eh gradient norm : 0.0059867 Eh/α predicted -0.2460253E-03 ( -17.74%) displ. norm : 0.3513245 α lambda -0.2918410E-03 maximum displ.: 0.1476012 α in ANC's #3, #5, #9, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -171.4391345 -0.171439E+03 0.407E-02 0.67 0.0 T 2 -171.4391375 -0.295829E-05 0.294E-02 0.67 1.0 T 3 -171.4391321 0.537229E-05 0.379E-02 0.67 1.0 T 4 -171.4391388 -0.668805E-05 0.105E-02 0.67 1.0 T 5 -171.4391413 -0.253210E-05 0.552E-03 0.67 1.6 T 6 -171.4391416 -0.272259E-06 0.102E-03 0.67 8.7 T 7 -171.4391416 -0.258148E-07 0.103E-03 0.67 8.6 T 8 -171.4391417 -0.110924E-07 0.292E-04 0.67 30.4 T 9 -171.4391417 0.197497E-08 0.258E-04 0.67 34.4 T SCC iter. ... 0 min, 0.287 sec gradient ... 0 min, 0.110 sec * total energy : -168.6868418 Eh change -0.2260143E-03 Eh gradient norm : 0.0054128 Eh/α predicted -0.1639314E-03 ( -27.47%) displ. norm : 0.3303071 α lambda -0.3295308E-03 maximum displ.: 0.1432554 α in ANC's #5, #3, #9, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -171.4444225 -0.171444E+03 0.432E-02 0.67 0.0 T 2 -171.4444231 -0.621010E-06 0.359E-02 0.67 1.0 T 3 -171.4444238 -0.711573E-06 0.332E-02 0.67 1.0 T 4 -171.4444268 -0.305010E-05 0.759E-03 0.67 1.2 T 5 -171.4444292 -0.237217E-05 0.439E-03 0.67 2.0 T 6 -171.4444294 -0.158542E-06 0.113E-03 0.67 7.9 T 7 -171.4444294 0.398853E-08 0.108E-03 0.67 8.2 T 8 -171.4444294 -0.165440E-07 0.364E-04 0.67 24.4 T 9 -171.4444294 0.223727E-08 0.256E-04 0.67 34.7 T SCC iter. ... 0 min, 0.325 sec gradient ... 0 min, 0.104 sec * total energy : -168.6869502 Eh change -0.1084296E-03 Eh gradient norm : 0.0074345 Eh/α predicted -0.1827434E-03 ( 68.54%) displ. norm : 0.5282277 α lambda -0.4379356E-03 maximum displ.: 0.2270986 α in ANC's #3, #28, #5, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -171.4393363 -0.171439E+03 0.647E-02 0.65 0.0 T 2 -171.4393427 -0.641605E-05 0.520E-02 0.65 1.0 T 3 -171.4393426 0.152299E-06 0.518E-02 0.64 1.0 T 4 -171.4393505 -0.795329E-05 0.128E-02 0.64 1.0 T 5 -171.4393550 -0.445504E-05 0.726E-03 0.64 1.2 T 6 -171.4393553 -0.339739E-06 0.271E-03 0.64 3.3 T 7 -171.4393554 -0.100244E-06 0.240E-03 0.64 3.7 T 8 -171.4393554 -0.235455E-07 0.890E-04 0.64 10.0 T 9 -171.4393554 -0.304115E-08 0.797E-04 0.64 11.1 T SCC iter. ... 0 min, 0.324 sec gradient ... 0 min, 0.084 sec * total energy : -168.6869676 Eh change -0.1741069E-04 Eh gradient norm : 0.0103858 Eh/α predicted -0.2800641E-03 (1508.58%) displ. norm : 0.2506023 α lambda -0.3660170E-03 maximum displ.: 0.0944430 α in ANC's #28, #3, #9, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -171.4426068 -0.171443E+03 0.347E-02 0.65 0.0 T 2 -171.4426061 0.782701E-06 0.350E-02 0.65 1.0 T 3 -171.4426109 -0.484865E-05 0.252E-02 0.65 1.0 T 4 -171.4426114 -0.496169E-06 0.136E-02 0.65 1.0 T 5 -171.4426136 -0.218910E-05 0.392E-03 0.65 2.3 T 6 -171.4426138 -0.232408E-06 0.136E-03 0.65 6.5 T 7 -171.4426139 -0.455190E-07 0.133E-03 0.65 6.7 T 8 -171.4426139 -0.341389E-07 0.579E-04 0.65 15.3 T 9 -171.4426139 0.207743E-08 0.489E-04 0.65 18.2 T SCC iter. ... 0 min, 0.304 sec gradient ... 0 min, 0.110 sec * total energy : -168.6871248 Eh change -0.1572170E-03 Eh gradient norm : 0.0023182 Eh/α predicted -0.1945040E-03 ( 23.72%) displ. norm : 0.0797082 α lambda -0.4165290E-04 maximum displ.: 0.0400500 α in ANC's #3, #5, #9, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -171.4424950 -0.171442E+03 0.161E-02 0.65 0.0 T 2 -171.4424911 0.380959E-05 0.309E-02 0.65 1.0 T 3 -171.4424962 -0.502837E-05 0.583E-03 0.65 1.5 T 4 -171.4424959 0.255487E-06 0.612E-03 0.65 1.4 T 5 -171.4424962 -0.318955E-06 0.101E-03 0.65 8.8 T 6 -171.4424963 -0.320338E-07 0.392E-04 0.65 22.6 T 7 -171.4424963 0.477087E-09 0.426E-04 0.65 20.8 T SCC iter. ... 0 min, 0.228 sec gradient ... 0 min, 0.100 sec * total energy : -168.6871520 Eh change -0.2722444E-04 Eh gradient norm : 0.0019850 Eh/α predicted -0.2096103E-04 ( -23.01%) displ. norm : 0.3088581 α lambda -0.6457963E-04 maximum displ.: 0.1637489 α in ANC's #3, #5, #9, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -171.4412708 -0.171441E+03 0.338E-02 0.65 0.0 T 2 -171.4412713 -0.554530E-06 0.222E-02 0.64 1.0 T 3 -171.4412670 0.437698E-05 0.289E-02 0.65 1.0 T 4 -171.4412719 -0.493326E-05 0.617E-03 0.65 1.4 T 5 -171.4412726 -0.712551E-06 0.277E-03 0.65 3.2 T 6 -171.4412727 -0.671395E-07 0.696E-04 0.65 12.7 T 7 -171.4412727 -0.426326E-08 0.576E-04 0.65 15.4 T SCC iter. ... 0 min, 0.221 sec gradient ... 0 min, 0.078 sec * total energy : -168.6872001 Eh change -0.4806887E-04 Eh gradient norm : 0.0024669 Eh/α predicted -0.3365738E-04 ( -29.98%) displ. norm : 0.0490061 α lambda -0.1958323E-04 maximum displ.: 0.0242106 α in ANC's #3, #4, #5, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -171.4420607 -0.171442E+03 0.723E-03 0.65 0.0 T 2 -171.4420606 0.112422E-06 0.755E-03 0.65 1.2 T 3 -171.4420607 -0.144087E-06 0.479E-03 0.65 1.9 T 4 -171.4420607 0.747153E-08 0.301E-03 0.65 2.9 T 5 -171.4420608 -0.687694E-07 0.270E-04 0.65 32.9 T 6 -171.4420608 -0.250137E-08 0.193E-04 0.65 45.9 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.077 sec * total energy : -168.6872165 Eh change -0.1640313E-04 Eh gradient norm : 0.0017239 Eh/α predicted -0.9816603E-05 ( -40.15%) displ. norm : 0.2388641 α lambda -0.4979820E-04 maximum displ.: 0.1201609 α in ANC's #3, #4, #5, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -171.4440254 -0.171444E+03 0.344E-02 0.67 0.0 T 2 -171.4440229 0.252111E-05 0.360E-02 0.67 1.0 T 3 -171.4440271 -0.416352E-05 0.225E-02 0.67 1.0 T 4 -171.4440261 0.974649E-06 0.129E-02 0.67 1.0 T 5 -171.4440283 -0.221917E-05 0.249E-03 0.67 3.6 T 6 -171.4440284 -0.136022E-06 0.995E-04 0.67 8.9 T 7 -171.4440284 -0.452354E-08 0.814E-04 0.67 10.9 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.077 sec * total energy : -168.6872525 Eh change -0.3597522E-04 Eh gradient norm : 0.0027922 Eh/α predicted -0.2553806E-04 ( -29.01%) displ. norm : 0.0657862 α lambda -0.1837175E-04 maximum displ.: 0.0418719 α in ANC's #3, #4, #5, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -171.4433927 -0.171443E+03 0.908E-03 0.67 0.0 T 2 -171.4433922 0.500172E-06 0.126E-02 0.67 1.0 T 3 -171.4433929 -0.737949E-06 0.478E-03 0.67 1.9 T 4 -171.4433928 0.160399E-06 0.401E-03 0.67 2.2 T 5 -171.4433930 -0.204179E-06 0.460E-04 0.67 19.3 T 6 -171.4433930 -0.130841E-07 0.298E-04 0.67 29.8 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.076 sec * total energy : -168.6872666 Eh change -0.1414881E-04 Eh gradient norm : 0.0018138 Eh/α predicted -0.9227441E-05 ( -34.78%) displ. norm : 0.1187950 α lambda -0.2563272E-04 maximum displ.: 0.0601669 α in ANC's #3, #4, #6, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -171.4417844 -0.171442E+03 0.165E-02 0.67 0.0 T 2 -171.4417842 0.176633E-06 0.157E-02 0.67 1.0 T 3 -171.4417850 -0.709871E-06 0.109E-02 0.67 1.0 T 4 -171.4417850 -0.183340E-08 0.517E-03 0.67 1.7 T 5 -171.4417853 -0.349290E-06 0.209E-03 0.67 4.2 T 6 -171.4417853 -0.379382E-07 0.565E-04 0.67 15.7 T 7 -171.4417853 -0.938172E-09 0.559E-04 0.67 15.9 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.076 sec * total energy : -168.6872889 Eh change -0.2221152E-04 Eh gradient norm : 0.0013760 Eh/α predicted -0.1289778E-04 ( -41.93%) displ. norm : 0.0965982 α lambda -0.1011309E-04 maximum displ.: 0.0509494 α in ANC's #3, #4, #6, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -171.4418290 -0.171442E+03 0.116E-02 0.67 0.0 T 2 -171.4418288 0.152737E-06 0.975E-03 0.67 1.0 T 3 -171.4418287 0.123734E-06 0.103E-02 0.67 1.0 T 4 -171.4418291 -0.428284E-06 0.330E-03 0.67 2.7 T 5 -171.4418292 -0.105922E-06 0.744E-04 0.67 11.9 T 6 -171.4418292 -0.110955E-07 0.286E-04 0.67 31.0 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.077 sec * total energy : -168.6873011 Eh change -0.1226349E-04 Eh gradient norm : 0.0010799 Eh/α predicted -0.5082095E-05 ( -58.56%) displ. norm : 0.1828056 α lambda -0.1581963E-04 maximum displ.: 0.1037991 α in ANC's #3, #4, #6, ... * RMSD in coord.: 0.3433780 α energy gain -0.2953069E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0021811140367128E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010046 0.010113 0.010169 0.010340 0.010380 0.010446 0.010479 0.010552 0.010653 0.010664 0.010709 Highest eigenvalues 2.009764 2.020007 2.020380 2.020558 2.030256 2.032640 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -171.4425864 -0.171443E+03 0.203E-02 0.68 0.0 T 2 -171.4425862 0.203743E-06 0.171E-02 0.68 1.0 T 3 -171.4425865 -0.345700E-06 0.138E-02 0.68 1.0 T 4 -171.4425870 -0.428264E-06 0.593E-03 0.68 1.5 T 5 -171.4425872 -0.257629E-06 0.130E-03 0.68 6.8 T 6 -171.4425873 -0.279549E-07 0.507E-04 0.68 17.5 T 7 -171.4425873 -0.275185E-08 0.417E-04 0.68 21.3 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.075 sec * total energy : -168.6873163 Eh change -0.1516379E-04 Eh gradient norm : 0.0009283 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0254932 α lambda -0.4821077E-05 maximum displ.: 0.0106551 α in ANC's #3, #27, #4, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -171.4427283 -0.171443E+03 0.695E-03 0.67 0.0 T 2 -171.4427277 0.554898E-06 0.127E-02 0.67 1.0 T 3 -171.4427285 -0.768475E-06 0.257E-03 0.67 3.4 T 4 -171.4427284 0.542702E-07 0.309E-03 0.67 2.9 T 5 -171.4427285 -0.697274E-07 0.341E-04 0.67 26.0 T 6 -171.4427285 -0.434517E-08 0.190E-04 0.67 46.6 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.075 sec * total energy : -168.6873217 Eh change -0.5420242E-05 Eh gradient norm : 0.0004255 Eh/α predicted -0.2429105E-05 ( -55.18%) displ. norm : 0.0751169 α lambda -0.9450604E-05 maximum displ.: 0.0319570 α in ANC's #3, #4, #27, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -171.4428179 -0.171443E+03 0.126E-02 0.67 0.0 T 2 -171.4428177 0.213718E-06 0.137E-02 0.68 1.0 T 3 -171.4428183 -0.600176E-06 0.699E-03 0.67 1.3 T 4 -171.4428183 -0.115109E-07 0.373E-03 0.67 2.4 T 5 -171.4428184 -0.828356E-07 0.171E-03 0.68 5.2 T 6 -171.4428184 -0.309830E-07 0.537E-04 0.68 16.5 T 7 -171.4428184 0.210889E-10 0.460E-04 0.68 19.3 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.075 sec * total energy : -168.6873305 Eh change -0.8763043E-05 Eh gradient norm : 0.0011669 Eh/α predicted -0.4738616E-05 ( -45.93%) displ. norm : 0.0686708 α lambda -0.5600902E-05 maximum displ.: 0.0317658 α in ANC's #3, #4, #11, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -171.4426207 -0.171443E+03 0.981E-03 0.67 0.0 T 2 -171.4426205 0.214902E-06 0.997E-03 0.67 1.0 T 3 -171.4426207 -0.244963E-06 0.683E-03 0.67 1.3 T 4 -171.4426208 -0.643710E-07 0.356E-03 0.67 2.5 T 5 -171.4426209 -0.894195E-07 0.378E-04 0.67 23.5 T 6 -171.4426209 -0.329226E-08 0.284E-04 0.67 31.2 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.074 sec * total energy : -168.6873369 Eh change -0.6450084E-05 Eh gradient norm : 0.0010401 Eh/α predicted -0.2809564E-05 ( -56.44%) displ. norm : 0.0998923 α lambda -0.7248539E-05 maximum displ.: 0.0483293 α in ANC's #3, #4, #11, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -171.4424575 -0.171442E+03 0.128E-02 0.67 0.0 T 2 -171.4424574 0.122822E-06 0.109E-02 0.67 1.0 T 3 -171.4424575 -0.825563E-07 0.905E-03 0.67 1.0 T 4 -171.4424577 -0.206839E-06 0.346E-03 0.67 2.6 T 5 -171.4424578 -0.807250E-07 0.954E-04 0.67 9.3 T 6 -171.4424578 -0.957070E-08 0.261E-04 0.67 34.0 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.073 sec * total energy : -168.6873452 Eh change -0.8233749E-05 Eh gradient norm : 0.0004717 Eh/α predicted -0.3648375E-05 ( -55.69%) displ. norm : 0.1033278 α lambda -0.6248436E-05 maximum displ.: 0.0527447 α in ANC's #3, #4, #2, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -171.4424131 -0.171442E+03 0.122E-02 0.67 0.0 T 2 -171.4424130 0.132871E-06 0.102E-02 0.67 1.0 T 3 -171.4424130 0.653478E-08 0.921E-03 0.67 1.0 T 4 -171.4424132 -0.229614E-06 0.384E-03 0.67 2.3 T 5 -171.4424133 -0.977581E-07 0.755E-04 0.67 11.8 T 6 -171.4424133 -0.896662E-08 0.290E-04 0.67 30.6 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.074 sec * total energy : -168.6873521 Eh change -0.6968254E-05 Eh gradient norm : 0.0004701 Eh/α predicted -0.3141178E-05 ( -54.92%) displ. norm : 0.0985511 α lambda -0.5086345E-05 maximum displ.: 0.0521836 α in ANC's #3, #4, #2, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -171.4424099 -0.171442E+03 0.107E-02 0.68 0.0 T 2 -171.4424097 0.175780E-06 0.100E-02 0.68 1.0 T 3 -171.4424099 -0.186407E-06 0.734E-03 0.68 1.2 T 4 -171.4424099 -0.545346E-07 0.430E-03 0.68 2.1 T 5 -171.4424101 -0.117325E-06 0.736E-04 0.68 12.1 T 6 -171.4424101 -0.108746E-07 0.207E-04 0.68 42.8 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.074 sec * total energy : -168.6873581 Eh change -0.5979359E-05 Eh gradient norm : 0.0006636 Eh/α predicted -0.2556260E-05 ( -57.25%) displ. norm : 0.1080337 α lambda -0.5560902E-05 maximum displ.: 0.0579657 α in ANC's #3, #4, #2, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -171.4425158 -0.171443E+03 0.105E-02 0.68 0.0 T 2 -171.4425154 0.357147E-06 0.115E-02 0.68 1.0 T 3 -171.4425159 -0.486477E-06 0.669E-03 0.68 1.3 T 4 -171.4425159 0.424527E-07 0.460E-03 0.68 1.9 T 5 -171.4425160 -0.170583E-06 0.680E-04 0.68 13.0 T 6 -171.4425160 -0.143681E-07 0.181E-04 0.68 48.9 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.075 sec * total energy : -168.6873650 Eh change -0.6917323E-05 Eh gradient norm : 0.0006168 Eh/α predicted -0.2799808E-05 ( -59.52%) displ. norm : 0.1401831 α lambda -0.7218228E-05 maximum displ.: 0.0750241 α in ANC's #3, #4, #2, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -171.4426126 -0.171443E+03 0.121E-02 0.68 0.0 T 2 -171.4426120 0.596278E-06 0.141E-02 0.68 1.0 T 3 -171.4426129 -0.902914E-06 0.726E-03 0.68 1.2 T 4 -171.4426127 0.177956E-06 0.564E-03 0.68 1.6 T 5 -171.4426130 -0.312727E-06 0.872E-04 0.68 10.2 T 6 -171.4426130 -0.221449E-07 0.224E-04 0.68 39.7 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.076 sec * total energy : -168.6873739 Eh change -0.8853861E-05 Eh gradient norm : 0.0004393 Eh/α predicted -0.3642535E-05 ( -58.86%) displ. norm : 0.1789997 α lambda -0.8195761E-05 maximum displ.: 0.0957144 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -171.4426510 -0.171443E+03 0.142E-02 0.69 0.0 T 2 -171.4426503 0.688594E-06 0.156E-02 0.69 1.0 T 3 -171.4426514 -0.106539E-05 0.882E-03 0.69 1.0 T 4 -171.4426512 0.249066E-06 0.644E-03 0.69 1.4 T 5 -171.4426516 -0.471271E-06 0.945E-04 0.69 9.4 T 6 -171.4426517 -0.286706E-07 0.289E-04 0.69 30.7 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.077 sec * total energy : -168.6873835 Eh change -0.9670958E-05 Eh gradient norm : 0.0003947 Eh/α predicted -0.4156625E-05 ( -57.02%) displ. norm : 0.1876674 α lambda -0.7209046E-05 maximum displ.: 0.1005078 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -171.4426967 -0.171443E+03 0.144E-02 0.69 0.0 T 2 -171.4426960 0.783654E-06 0.160E-02 0.69 1.0 T 3 -171.4426971 -0.119098E-05 0.873E-03 0.69 1.0 T 4 -171.4426968 0.322879E-06 0.659E-03 0.69 1.3 T 5 -171.4426974 -0.530970E-06 0.100E-03 0.69 8.8 T 6 -171.4426974 -0.248686E-07 0.307E-04 0.69 28.9 T 7 -171.4426974 -0.349246E-08 0.233E-04 0.69 38.0 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.076 sec * total energy : -168.6873918 Eh change -0.8262018E-05 Eh gradient norm : 0.0004663 Eh/α predicted -0.3663739E-05 ( -55.66%) displ. norm : 0.1662777 α lambda -0.5590341E-05 maximum displ.: 0.0891551 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -171.4426933 -0.171443E+03 0.123E-02 0.70 0.0 T 2 -171.4426930 0.301438E-06 0.116E-02 0.70 1.0 T 3 -171.4426933 -0.369313E-06 0.799E-03 0.70 1.1 T 4 -171.4426933 0.196972E-07 0.416E-03 0.70 2.1 T 5 -171.4426936 -0.239060E-06 0.613E-04 0.70 14.5 T 6 -171.4426936 -0.928213E-08 0.269E-04 0.70 33.0 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.075 sec * total energy : -168.6873982 Eh change -0.6364413E-05 Eh gradient norm : 0.0004157 Eh/α predicted -0.2830451E-05 ( -55.53%) displ. norm : 0.1393538 α lambda -0.4524066E-05 maximum displ.: 0.0742524 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -171.4427524 -0.171443E+03 0.106E-02 0.70 0.0 T 2 -171.4427522 0.193491E-06 0.985E-03 0.70 1.0 T 3 -171.4427524 -0.231098E-06 0.688E-03 0.70 1.3 T 4 -171.4427524 -0.849110E-08 0.338E-03 0.70 2.6 T 5 -171.4427526 -0.140719E-06 0.495E-04 0.70 17.9 T 6 -171.4427526 -0.455333E-08 0.216E-04 0.70 41.0 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.073 sec * total energy : -168.6874033 Eh change -0.5133238E-05 Eh gradient norm : 0.0002881 Eh/α predicted -0.2283039E-05 ( -55.52%) displ. norm : 0.1214075 α lambda -0.3844525E-05 maximum displ.: 0.0635307 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -171.4427568 -0.171443E+03 0.987E-03 0.70 0.0 T 2 -171.4427568 0.647939E-07 0.820E-03 0.70 1.1 T 3 -171.4427568 -0.561446E-07 0.664E-03 0.70 1.3 T 4 -171.4427569 -0.920563E-07 0.131E-03 0.70 6.7 T 5 -171.4427570 -0.398513E-07 0.503E-04 0.70 17.7 T 6 -171.4427570 -0.228039E-08 0.156E-04 0.70 56.7 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.073 sec * total energy : -168.6874076 Eh change -0.4304046E-05 Eh gradient norm : 0.0002446 Eh/α predicted -0.1939154E-05 ( -54.95%) displ. norm : 0.0992694 α lambda -0.3285195E-05 maximum displ.: 0.0516490 α in ANC's #2, #3, #5, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 80 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0270532 Eh -16.9762 kcal/mol total RMSD : 1.1079705 a0 0.5863 Å total power (kW/mol): -0.8878534 (step) -2.1515 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 33.013 sec optimizer setup ... 0 min, 0.001 sec ( 0.004%) model hessian ... 0 min, 0.885 sec ( 2.680%) ANC generation ... 0 min, 0.106 sec ( 0.323%) coordinate transformation ... 0 min, 0.009 sec ( 0.029%) single point calculation ... 0 min, 31.593 sec ( 95.700%) optimization log ... 0 min, 0.291 sec ( 0.882%) hessian update ... 0 min, 0.010 sec ( 0.030%) rational function ... 0 min, 0.027 sec ( 0.083%) ================ final structure: ================ 127 xtb: 6.5.1 (b24c23e) N -4.54552374028346 -3.40831414611343 2.61785018098046 C -3.76436402428866 -3.71261728552465 1.43312652375594 C -3.09366950079176 -5.07145670179494 1.61568837963314 N -3.98264186007099 -5.94775072534972 2.37523229644444 C -5.06573426367047 -6.44094671823229 1.52211095485559 C -6.19025644736932 -6.93395260211346 2.42277948926226 N -6.27254438952117 -6.04914131436835 3.56959108568582 Mo -4.87904475013098 -4.76536830873652 3.99984685140477 N -3.64392353222191 -5.85198285566115 4.99011530388148 C -2.60057335090654 -6.55805246531497 4.27407720699571 C -3.21831150307571 -7.05252850977135 2.96566721879117 H -2.21159007834147 -7.41078523496776 4.83836503355149 H -1.74394409782691 -5.90033354353600 4.06647407843766 H -3.90488809133076 -7.87002365942955 3.20149997418081 H -2.45481339528959 -7.42552981186307 2.26906543029929 H -7.12918793338127 -6.95437007281470 1.85205976281138 H -5.98850491229284 -7.96850646018704 2.74322042519872 H -5.42994023659473 -5.60114746569741 0.92412065446216 H -4.71658828330181 -7.23260851128307 0.84426662937740 H -2.97806766552772 -2.96791194104176 1.26151080352903 H -4.40398033248433 -3.71894032157140 0.53345835512993 H -2.17705530217331 -4.92995324361163 2.19279906687518 H -2.82961092590383 -5.51633781238071 0.64484989579179 C -4.86856939729474 -1.14849092081091 1.55204612374857 C -4.77158002474462 -1.98881455516339 2.83090170468958 C -3.71707333239986 -1.37204437872124 3.80171755882005 C -2.30534787607762 -1.61005882849377 3.37079387003362 C -1.66967154495389 -2.79466314013717 3.73214037611150 C -0.38219768327122 -3.06380988985025 3.30863056065212 C 0.31780482459519 -2.14560823749626 2.53265865304851 C 1.71998171373114 -2.45220643919567 2.07354455257669 C 2.55323237961323 -3.05877365797265 3.17120357865158 C 2.74880932281175 -2.36156589337913 4.35860698011336 C 3.50302158118963 -2.90750586814567 5.38116700313939 C 4.07832496992430 -4.15879739645239 5.22989774973307 C 3.89026492816120 -4.85940563868625 4.05110014578368 C 3.12989950734230 -4.31383365916758 3.03003022260851 C -0.30609170150848 -0.95243683066882 2.19440703184499 C -1.60125763403496 -0.68808125838489 2.60522543733711 C -7.63092078493735 -7.79188983309303 4.74596167329971 C -7.42448175809093 -6.30707069131304 4.40595747140562 C -8.74402904592395 -5.75138419754860 3.79862192103664 C -8.77504799218975 -4.25811730682374 3.78527170788090 C -9.42512619908845 -3.56205271963237 4.80596072707534 C -9.51098678455410 -2.17600408569790 4.78350649287313 C -8.91072015372927 -1.44940971751598 3.76348484219319 C -8.93155758367197 0.05529895018002 3.77067481078773 C -7.63974688905516 0.57637176986363 4.35191463554048 C -7.28479121008160 0.25758971954431 5.66044036369100 C -6.09905986460050 0.72245834188841 6.20688196520844 C -5.25074439601081 1.51427357496531 5.45037982537210 C -5.59851771816859 1.84024683161762 4.15027244570374 C -6.78138378403848 1.36906880190134 3.60365638522637 C -8.23967503851745 -2.14160764743349 2.76017146791526 C -8.16725549639648 -3.52444049869010 2.76951618618569 C -3.99108711452157 -7.56492820852754 6.75159170056055 C -3.71105263073344 -6.09350590580050 6.41767243149344 C -2.50191165724501 -5.51931375913266 7.21443205737399 C -1.19311020186053 -6.24233015011378 7.07376896860035 C -0.94997044482407 -7.42654916215583 7.76099311884040 C 0.25132888287783 -8.09837066186908 7.61803382842503 C 1.25411017750902 -7.59891268397863 6.79845537325794 C 2.55643986006719 -8.32997543103937 6.62441912210271 C 3.74960208802974 -7.54129225931994 7.10261967629261 C 4.96568936465932 -7.63347122689673 6.43712691565095 C 6.07695945098355 -6.94592801652710 6.89345916670429 C 5.98552296666891 -6.15184619662212 8.02445634586508 C 4.77689330695927 -6.05205581941746 8.69394009564170 C 3.66836575756243 -6.74280177399925 8.23698800236898 C 1.03301293875629 -6.39053264195818 6.14701348992672 C -0.16867288778815 -5.72320006678616 6.28831310547474 H -5.54671043551270 -1.61206016307795 0.83978333250824 H -3.90124299219531 -1.01568766772628 1.07678429814180 H -5.25755531723319 -0.16714042386848 1.81066938280306 H -5.74339967067844 -1.89597133446905 3.33856004818551 H -3.91816694382839 -0.30367703845340 3.88264149230001 H -3.86956160470552 -1.84413882250648 4.77734710391370 H -2.21358324452608 -3.50172416538270 4.35451505076567 H 0.10684786744091 -3.98684544375381 3.58829255158802 H 2.19506926558790 -1.53103576584117 1.72499865779541 H 1.67775131006271 -3.14240741514457 1.22522119482616 H 2.30207056031136 -1.38447175205377 4.47924079232091 H 3.64658223610735 -2.35677307349852 6.29981121914353 H 4.66540680752269 -4.58958949353510 6.02687705665320 H 4.33818209300537 -5.83521732279342 3.92948540208414 H 2.98760992313940 -4.86989426250113 2.11318717563418 H 0.22659708197695 -0.21947213784693 1.60422220423324 H -2.06415937842986 0.25012163587583 2.33412501634788 H -6.68962683860804 -8.24476362258546 5.04980302077619 H -8.33324019256104 -7.88305809744598 5.57056734759453 H -8.03138786034163 -8.34142964916884 3.89774922251316 H -7.23807446613619 -5.77615417711734 5.35249112361274 H -8.85289008082063 -6.13492234086679 2.78375302514305 H -9.57523641909164 -6.13031407626465 4.39444139987315 H -9.92867954805785 -4.11208317028823 5.58900814893409 H -10.06552786608851 -1.66457539872261 5.55711895156176 H -9.05477605015543 0.43532294882132 2.75624381582213 H -9.76874829118816 0.41086572615610 4.37538414400347 H -7.97664111910529 -0.30569820940373 6.27239948608949 H -5.84337806754309 0.48463403096387 7.22936583457802 H -4.32977286845874 1.88310014331597 5.87587007535712 H -4.94863556711878 2.46989815851005 3.56005635725531 H -7.04815148714271 1.63983106457853 2.59221641387613 H -7.79717189176592 -1.58718733786276 1.94733694330612 H -7.68007449707613 -4.04120606076292 1.95501426207346 H -4.84017108576152 -7.90543374410907 6.16157538532303 H -3.13794346710354 -8.20333270557032 6.53954233290584 H -4.23909414185209 -7.66466429184231 7.80522960450021 H -4.58564080688759 -5.51843672799327 6.75958017441202 H -2.37730102835380 -4.47952276278629 6.89988841710178 H -2.78883309612060 -5.52363475905341 8.26877664317841 H -1.69885303266431 -7.82566607282691 8.42911757991088 H 0.41296836067977 -9.02025972010421 8.16021436268384 H 2.69539603995527 -8.57811108575102 5.56820631226122 H 2.52098030827276 -9.27248792381818 7.18062491230922 H 5.04739160007794 -8.25392117387862 5.55494665090959 H 7.01587366186334 -7.02707384901059 6.36393654313060 H 6.85159949280945 -5.61256245638251 8.38071528131919 H 4.69886278791635 -5.43370793063261 9.57702434539447 H 2.72871410273014 -6.66058576865436 8.76451113672456 H 1.81823407557704 -5.96617522916541 5.53711422587733 H -0.30880851553666 -4.77392725286532 5.79179837334166 N -5.49295246944376 -3.60739597837413 5.26934363912340 N -6.55353761274350 -2.92159954497621 5.90393088585770 H -6.53815598096247 -1.89283389280979 5.68470409924554 H -6.48405590150813 -3.00330298302007 6.93871026358692 H -7.52425331205318 -3.26678345556733 5.61760380907692 Bond Distances (Angstroems) --------------------------- N1-C2=1.4513 N1-Mo8=1.9654 N1-C25=1.4531 C2-N1=1.4513 C2-C3=1.5263 C2-H20=1.0965 C2-H21=1.1039 C3-C2=1.5263 C3-N4=1.4612 C3-H22=1.0924 C3-H23=1.1001 N4-C3=1.4612 N4-C5=1.4643 N4-Mo8=2.2002 N4-C11=1.4674 C5-N4=1.4643 C5-C6=1.5228 C5-H18=1.0934 C5-H19=1.0991 C6-C5=1.5228 C6-N7=1.4508 C6-H16=1.0990 C6-H17=1.1017 N7-C6=1.4508 N7-Mo8=1.9429 N7-C41=1.4467 Mo8-N1=1.9654 Mo8-N4=2.2002 Mo8-N7=1.9429 Mo8-N9=1.9201 Mo8-N123=1.8247 N9-Mo8=1.9201 N9-C10=1.4491 N9-C57=1.4494 C10-N9=1.4491 C10-C11=1.5291 C10-H12=1.0940 C10-H13=1.0998 C11-N4=1.4674 C11-C10=1.5291 C11-H14=1.0933 C11-H15=1.0988 H12-C10=1.0940 H13-C10=1.0998 H14-C11=1.0933 H15-C11=1.0988 H16-C6=1.0990 H17-C6=1.1017 H18-C5=1.0934 H19-C5=1.0991 H20-C2=1.0965 H21-C2=1.1039 H22-C3=1.0924 H23-C3=1.1001 C24-C25=1.5333 C24-H72=1.0872 C24-H73=1.0859 C24-H74=1.0869 C25-N1=1.4531 C25-C24=1.5333 C25-C26=1.5604 C25-H75=1.1004 C26-C25=1.5604 C26-C27=1.4951 C26-H76=1.0901 C26-H77=1.0945 C27-C26=1.4951 C27-C28=1.3921 C27-C39=1.3899 C28-C27=1.3921 C28-C29=1.3818 C28-H78=1.0877 C29-C28=1.3818 C29-C30=1.3911 C29-H79=1.0814 C30-C29=1.3911 C30-C31=1.5069 C30-C38=1.3883 C31-C30=1.5069 C31-C32=1.5057 C31-H80=1.0935 C31-H81=1.0944 C32-C31=1.5057 C32-C33=1.3908 C32-C37=1.3884 C33-C32=1.3908 C33-C34=1.3829 C33-H82=1.0811 C34-C33=1.3829 C34-C35=1.3855 C34-H83=1.0807 C35-C34=1.3855 C35-C36=1.3841 C35-H84=1.0795 C36-C35=1.3841 C36-C37=1.3851 C36-H85=1.0806 C37-C32=1.3884 C37-C36=1.3851 C37-H86=1.0817 C38-C30=1.3883 C38-C39=1.3842 C38-H87=1.0813 C39-C27=1.3899 C39-C38=1.3842 C39-H88=1.0807 C40-C41=1.5372 C40-H89=1.0879 C40-H90=1.0870 C40-H91=1.0871 C41-N7=1.4467 C41-C40=1.5372 C41-C42=1.5553 C41-H92=1.1012 C42-C41=1.5553 C42-C43=1.4936 C42-H93=1.0904 C42-H94=1.0906 C43-C42=1.4936 C43-C44=1.3960 C43-C55=1.3926 C44-C43=1.3960 C44-C45=1.3889 C44-H95=1.0813 C45-C44=1.3889 C45-C46=1.3888 C45-H96=1.0805 C46-C45=1.3888 C46-C47=1.5049 C46-C54=1.3914 C47-C46=1.5049 C47-C48=1.5093 C47-H97=1.0903 C47-H98=1.0922 C48-C47=1.5093 C48-C49=1.3928 C48-C53=1.3875 C49-C48=1.3928 C49-C50=1.3859 C49-H99=1.0819 C50-C49=1.3859 C50-C51=1.3852 C50-H100=1.0805 C51-C50=1.3852 C51-C52=1.3847 C51-H101=1.0795 C52-C51=1.3847 C52-C53=1.3856 C52-H102=1.0804 C53-C48=1.3875 C53-C52=1.3856 C53-H103=1.0805 C54-C46=1.3914 C54-C55=1.3848 C54-H104=1.0788 C55-C43=1.3926 C55-C54=1.3848 C55-H105=1.0807 C56-C57=1.5346 C56-H106=1.0886 C56-H107=1.0865 C56-H108=1.0870 C57-N9=1.4494 C57-C56=1.5346 C57-C58=1.5577 C57-H109=1.1011 C58-C57=1.5577 C58-C59=1.5018 C58-H110=1.0934 C58-H111=1.0927 C59-C58=1.5018 C59-C60=1.3906 C59-C71=1.3914 C60-C59=1.3906 C60-C61=1.3838 C60-H112=1.0801 C61-C60=1.3838 C61-C62=1.3881 C61-H113=1.0816 C62-C61=1.3881 C62-C63=1.5036 C62-C70=1.3905 C63-C62=1.5036 C63-C64=1.5081 C63-H114=1.0938 C63-H115=1.0950 C64-C63=1.5081 C64-C65=1.3893 C64-C69=1.3896 C65-C64=1.3893 C65-C66=1.3842 C65-H116=1.0816 C66-C65=1.3842 C66-C67=1.3849 C66-H117=1.0810 C67-C66=1.3849 C67-C68=1.3853 C67-H118=1.0807 C68-C67=1.3853 C68-C69=1.3838 C68-H119=1.0809 C69-C64=1.3896 C69-C68=1.3838 C69-H120=1.0807 C70-C62=1.3905 C70-C71=1.3818 C70-H121=1.0810 C71-C59=1.3914 C71-C70=1.3818 C71-H122=1.0804 H72-C24=1.0872 H73-C24=1.0859 H74-C24=1.0869 H75-C25=1.1004 H76-C26=1.0901 H77-C26=1.0945 H78-C28=1.0877 H79-C29=1.0814 H80-C31=1.0935 H81-C31=1.0944 H82-C33=1.0811 H83-C34=1.0807 H84-C35=1.0795 H85-C36=1.0806 H86-C37=1.0817 H87-C38=1.0813 H88-C39=1.0807 H89-C40=1.0879 H90-C40=1.0870 H91-C40=1.0871 H92-C41=1.1012 H93-C42=1.0904 H94-C42=1.0906 H95-C44=1.0813 H96-C45=1.0805 H97-C47=1.0903 H98-C47=1.0922 H99-C49=1.0819 H100-C50=1.0805 H101-C51=1.0795 H102-C52=1.0804 H103-C53=1.0805 H104-C54=1.0788 H105-C55=1.0807 H106-C56=1.0886 H107-C56=1.0865 H108-C56=1.0870 H109-C57=1.1011 H110-C58=1.0934 H111-C58=1.0927 H112-C60=1.0801 H113-C61=1.0816 H114-C63=1.0938 H115-C63=1.0950 H116-C65=1.0816 H117-C66=1.0810 H118-C67=1.0807 H119-C68=1.0809 H120-C69=1.0807 H121-C70=1.0810 H122-C71=1.0804 N123-Mo8=1.8247 N123-N124=1.4135 N124-N123=1.4135 N124-H125=1.0520 N124-H126=1.0403 N124-H127=1.0693 H125-N124=1.0520 H126-N124=1.0403 H127-N124=1.0693 C H Rav=1.0882 sigma=0.0074 Rmin=1.0788 Rmax=1.1039 63 C C Rav=1.4322 sigma=0.0643 Rmin=1.3818 Rmax=1.5604 54 N H Rav=1.0539 sigma=0.0119 Rmin=1.0403 Rmax=1.0693 3 N C Rav=1.4548 sigma=0.0071 Rmin=1.4467 Rmax=1.4674 9 N N Rav=1.4135 sigma=0.0000 Rmin=1.4135 Rmax=1.4135 1 Mo N Rav=1.9707 sigma=0.1244 Rmin=1.8247 Rmax=2.2002 5 selected bond angles (degree) -------------------- Mo8-N1-C2=121.37 C25-N1-C2=114.09 C25-N1-Mo8=123.03 C3-C2-N1=109.00 H20-C2-N1=111.80 H20-C2-C3=107.95 H21-C2-N1=110.77 H21-C2-C3=110.30 H21-C2-H20=106.97 N4-C3-C2=109.19 H22-C3-C2=108.46 H22-C3-N4=108.27 H23-C3-C2=111.10 H23-C3-N4=111.24 H23-C3-H22=108.49 C5-N4-C3=110.44 Mo8-N4-C3=108.02 Mo8-N4-C5=108.05 C11-N4-C3=110.11 C11-N4-C5=111.48 C11-N4-Mo8=108.64 C6-C5-N4=108.10 H18-C5-N4=107.84 H18-C5-C6=109.04 H19-C5-N4=111.53 H19-C5-C6=111.48 H19-C5-H18=108.77 N7-C6-C5=108.18 H16-C6-C5=109.26 H16-C6-N7=111.92 H17-C6-C5=109.93 H17-C6-N7=110.68 H17-C6-H16=106.86 Mo8-N7-C6=122.50 C41-N7-C6=113.17 C41-N7-Mo8=124.11 N4-Mo8-N1= 77.45 N7-Mo8-N1=114.97 N7-Mo8-N4= 76.92 N9-Mo8-N1=130.11 N9-Mo8-N4= 79.32 N9-Mo8-N7=101.63 N123-Mo8-N1= 96.21 N123-Mo8-N4=172.68 N123-Mo8-N7=109.40 N123-Mo8-N9=102.52 C10-N9-Mo8=118.95 C57-N9-Mo8=124.92 C57-N9-C10=116.03 C11-C10-N9=106.83 H12-C10-N9=112.39 H12-C10-C11=109.45 H13-C10-N9=111.27 H13-C10-C11=110.28 H13-C10-H12=106.65 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=349.47 C3-C2-N1-C25=155.85 H20-C2-N1-Mo8=230.21 H20-C2-N1-C25= 36.59 H21-C2-N1-Mo8=111.01 H21-C2-N1-C25=277.39 N4-C3-C2-N1= 34.82 N4-C3-C2-H20=156.45 N4-C3-C2-H21=273.00 H22-C3-C2-N1=277.03 H22-C3-C2-H20= 38.66 H22-C3-C2-H21=155.21 H23-C3-C2-N1=157.88 H23-C3-C2-H20=279.50 H23-C3-C2-H21= 36.06 C5-N4-C3-C2= 76.30 C5-N4-C3-H22=194.20 C5-N4-C3-H23=313.33 Mo8-N4-C3-C2=318.33 Mo8-N4-C3-H22= 76.23 Mo8-N4-C3-H23=195.36 C11-N4-C3-C2=199.83 C11-N4-C3-H22=317.74 C11-N4-C3-H23= 76.86 C6-C5-N4-C3=198.95 C6-C5-N4-Mo8=316.90 C6-C5-N4-C11= 76.21 H18-C5-N4-C3=316.70 H18-C5-N4-Mo8= 74.65 H18-C5-N4-C11=193.96 H19-C5-N4-C3= 76.06 H19-C5-N4-Mo8=194.01 H19-C5-N4-C11=313.32 N7-C6-C5-N4= 37.03 N7-C6-C5-H18=280.05 N7-C6-C5-H19=159.95 H16-C6-C5-N4=159.10 H16-C6-C5-H18= 42.12 H16-C6-C5-H19=282.02 H17-C6-C5-N4=276.07 H17-C6-C5-H18=159.09 H17-C6-C5-H19= 38.99 Mo8-N7-C6-C5=346.83 Mo8-N7-C6-H16=226.41 Mo8-N7-C6-H17=107.32 C41-N7-C6-C5=171.98 C41-N7-C6-H16= 51.56 C41-N7-C6-H17=292.47 N4-Mo8-N1-C2=350.33 N4-Mo8-N1-C25=185.19 N7-Mo8-N1-C2=281.41 N7-Mo8-N1-C25=116.26 N9-Mo8-N1-C2= 54.50 N9-Mo8-N1-C25=249.35 N123-Mo8-N1-C2=166.62 N123-Mo8-N1-C25= 1.48 N1-Mo8-N4-C3= 28.51 N1-Mo8-N4-C5=269.03 N1-Mo8-N4-C11=147.94 N7-Mo8-N4-C3=148.24 N7-Mo8-N4-C5= 28.75 N7-Mo8-N4-C11=267.67 N9-Mo8-N4-C3=252.98 N9-Mo8-N4-C5=133.50 N9-Mo8-N4-C11= 12.41 N123-Mo8-N4-C3=358.20 N123-Mo8-N4-C5=238.72 N123-Mo8-N4-C11=117.63 N1-Mo8-N7-C6= 60.95 N1-Mo8-N7-C41=235.24 N4-Mo8-N7-C6=351.70 N4-Mo8-N7-C41=165.99 N9-Mo8-N7-C6=275.72 N9-Mo8-N7-C41= 90.00 N123-Mo8-N7-C6=167.83 N123-Mo8-N7-C41=342.12 C10-N9-Mo8-N1=311.68 C10-N9-Mo8-N4= 15.06 C10-N9-Mo8-N7= 89.16 C10-N9-Mo8-N123=202.30 C57-N9-Mo8-N1=135.42 C57-N9-Mo8-N4=198.81 C57-N9-Mo8-N7=272.90 C57-N9-Mo8-N123= 26.04 C11-C10-N9-Mo8=321.81 C11-C10-N9-C57=138.40 H12-C10-N9-Mo8=201.76 H12-C10-N9-C57= 18.34 H13-C10-N9-Mo8= 82.22 H13-C10-N9-C57=258.81 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 316 : : # atomic orbitals 315 : : # shells 189 : : # electrons 317 : : 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 -171.4427570 -0.171443E+03 0.105E-04 0.70 0.0 T 2 -171.4427570 0.572470E-09 0.166E-04 0.70 53.3 T 3 -171.4427570 -0.111854E-08 0.378E-05 0.70 234.7 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7323144 -19.9273 ... ... ... ... 153 2.0000 -0.3933425 -10.7034 154 2.0000 -0.3906435 -10.6299 155 2.0000 -0.3774451 -10.2708 156 2.0000 -0.3735271 -10.1642 157 2.0000 -0.3606413 -9.8135 158 2.0000 -0.3489135 -9.4944 159 1.0000 -0.2806651 -7.6373 (HOMO) 160 0.0000 -0.2548839 -6.9357 (LUMO) 161 -0.2511706 -6.8347 162 -0.2489398 -6.7740 163 -0.2468998 -6.7185 164 -0.2387887 -6.4978 ... ... ... 315 1.6961641 46.1550 ------------------------------------------------------------- HL-Gap 0.0257812 Eh 0.7015 eV Fermi-level -0.2912871 Eh -7.9263 eV SCC (total) 0 d, 0 h, 0 min, 0.142 sec SCC setup ... 0 min, 0.003 sec ( 1.881%) Dispersion ... 0 min, 0.003 sec ( 1.929%) classical contributions ... 0 min, 0.000 sec ( 0.224%) integral evaluation ... 0 min, 0.013 sec ( 9.002%) iterations ... 0 min, 0.047 sec ( 33.203%) molecular gradient ... 0 min, 0.075 sec ( 52.526%) printout ... 0 min, 0.002 sec ( 1.194%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -168.687407605848 Eh :: :: total w/o Gsasa/hb -168.638147665898 Eh :: :: gradient norm 0.000244574082 Eh/a0 :: :: HOMO-LUMO gap 0.701543414497 eV :: ::.................................................:: :: SCC energy -171.442756965518 Eh :: :: -> isotropic ES 0.137608926170 Eh :: :: -> anisotropic ES 0.019821995760 Eh :: :: -> anisotropic XC 0.111339929328 Eh :: :: -> dispersion -0.188168881123 Eh :: :: -> Gsolv -0.087519220007 Eh :: :: -> Gelec -0.038259280056 Eh :: :: -> Gsasa -0.053783819822 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.744320264093 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.999999999999 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00024 estimated CPU time 57.64 min estimated wall time 7.21 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 6.48 12.06 15.98 18.78 23.93 25.60 eigval : 27.48 30.29 31.04 36.77 39.14 43.14 eigval : 43.94 48.87 53.33 54.78 56.33 60.96 eigval : 68.69 76.99 81.35 90.81 97.98 106.10 eigval : 108.84 117.31 120.51 132.43 145.12 148.24 eigval : 149.93 157.86 164.63 178.07 185.09 190.36 eigval : 193.98 202.44 208.56 213.32 216.96 232.45 eigval : 242.43 244.22 255.19 261.48 263.80 265.99 eigval : 269.49 275.56 277.98 287.95 296.71 299.17 eigval : 301.64 302.38 315.49 320.88 331.33 335.87 eigval : 345.85 350.02 359.35 367.16 368.59 371.03 eigval : 373.29 373.78 375.87 377.04 386.17 387.49 eigval : 390.38 395.42 410.25 418.62 423.08 425.32 eigval : 442.55 444.58 449.86 450.59 456.79 490.84 eigval : 492.85 496.18 516.84 527.04 532.94 539.32 eigval : 558.41 572.68 573.27 582.37 585.85 588.95 eigval : 590.85 591.75 594.38 609.65 611.52 611.66 eigval : 625.10 646.08 651.32 658.46 662.24 666.20 eigval : 683.57 701.41 702.51 736.16 741.26 747.05 eigval : 755.87 765.05 788.31 794.32 797.96 815.85 eigval : 819.42 830.87 831.79 832.62 842.34 847.41 eigval : 861.13 864.60 865.15 870.62 877.62 878.07 eigval : 879.12 881.11 885.03 886.43 891.45 895.91 eigval : 897.15 902.65 905.24 910.38 912.03 912.25 eigval : 915.57 917.45 923.46 925.17 929.00 929.19 eigval : 929.77 930.63 931.32 931.47 932.23 935.37 eigval : 935.40 936.73 938.49 938.99 969.25 971.48 eigval : 979.39 983.04 987.04 987.11 987.83 990.00 eigval : 993.73 1016.94 1019.08 1021.38 1025.18 1033.65 eigval : 1038.72 1041.53 1047.10 1056.90 1060.59 1062.76 eigval : 1071.19 1083.88 1083.94 1084.81 1085.19 1085.67 eigval : 1088.68 1095.30 1101.57 1107.13 1109.53 1119.93 eigval : 1122.02 1123.91 1127.60 1129.83 1137.23 1139.73 eigval : 1140.79 1145.73 1149.09 1151.53 1156.70 1159.26 eigval : 1180.85 1181.23 1182.74 1186.87 1192.42 1194.53 eigval : 1197.65 1198.26 1199.47 1200.76 1203.01 1205.94 eigval : 1208.82 1210.50 1211.75 1213.34 1220.02 1220.94 eigval : 1221.68 1223.03 1226.30 1237.61 1240.70 1244.52 eigval : 1248.94 1250.56 1254.52 1263.49 1266.37 1268.66 eigval : 1272.16 1275.50 1277.40 1284.53 1291.24 1292.81 eigval : 1293.63 1296.18 1303.39 1304.75 1306.85 1313.28 eigval : 1316.07 1318.85 1320.63 1323.92 1323.97 1325.88 eigval : 1328.22 1328.59 1328.89 1331.50 1332.92 1334.17 eigval : 1336.63 1346.28 1349.12 1383.44 1386.88 1397.93 eigval : 1400.14 1408.45 1417.52 1417.82 1429.52 1435.11 eigval : 1438.75 1438.99 1440.38 1452.19 1453.02 1456.38 eigval : 1457.00 1461.86 1462.20 1464.36 1465.21 1467.94 eigval : 1474.80 1477.26 1479.79 1480.02 1482.48 1488.93 eigval : 1490.98 1491.92 1496.30 1496.50 1499.75 1500.91 eigval : 1507.55 1509.71 1511.86 1568.73 1577.27 1579.87 eigval : 1586.79 1589.28 1590.66 1593.68 1599.90 1602.65 eigval : 1603.04 1606.11 1609.60 2453.38 2793.75 2802.84 eigval : 2829.11 2846.68 2850.28 2854.13 2860.64 2878.21 eigval : 2880.67 2888.63 2893.11 2915.04 2937.35 2939.12 eigval : 2942.90 2951.83 2957.46 2959.58 2962.21 2964.07 eigval : 2965.72 2966.57 2974.83 2976.33 2983.64 2988.83 eigval : 2993.76 2995.24 2997.14 3001.71 3020.46 3024.22 eigval : 3033.32 3035.10 3036.23 3041.94 3042.68 3045.10 eigval : 3052.07 3058.62 3058.98 3059.07 3060.37 3062.41 eigval : 3064.80 3066.21 3067.37 3067.91 3069.94 3070.68 eigval : 3071.08 3072.88 3076.09 3076.46 3077.09 3077.19 eigval : 3077.55 3081.05 3081.80 3082.75 3085.40 3085.96 eigval : 3095.67 3098.59 3102.37 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7323144 -19.9273 ... ... ... ... 147 2.0000 -0.4084007 -11.1131 148 2.0000 -0.4081947 -11.1075 149 2.0000 -0.4069406 -11.0734 150 2.0000 -0.4031485 -10.9702 151 2.0000 -0.4012781 -10.9193 152 2.0000 -0.3954635 -10.7611 153 2.0000 -0.3933425 -10.7034 154 2.0000 -0.3906434 -10.6299 155 2.0000 -0.3774451 -10.2708 156 2.0000 -0.3735271 -10.1642 157 2.0000 -0.3606413 -9.8136 158 2.0000 -0.3489136 -9.4944 159 1.0000 -0.2806650 -7.6373 (HOMO) 160 0.0000 -0.2548838 -6.9357 (LUMO) 161 -0.2511706 -6.8347 162 -0.2489398 -6.7740 163 -0.2468998 -6.7185 164 -0.2387887 -6.4978 165 -0.2308531 -6.2818 166 -0.2297816 -6.2527 167 -0.2281490 -6.2082 168 -0.2273647 -6.1869 169 -0.2267601 -6.1705 170 -0.2257011 -6.1416 ... ... ... 315 1.6961642 46.1550 ------------------------------------------------------------- HL-Gap 0.0257812 Eh 0.7015 eV Fermi-level -0.2912871 Eh -7.9263 eV # Z covCN q C6AA α(0) 1 7 N 2.674 -0.266 26.890 7.702 2 6 C 3.825 0.019 20.238 6.401 3 6 C 3.846 -0.006 20.656 6.465 4 7 N 3.545 -0.104 23.271 7.165 5 6 C 3.841 -0.004 20.622 6.460 6 6 C 3.832 0.018 20.251 6.403 7 7 N 2.676 -0.261 26.767 7.684 8 42 Mo 5.003 0.429 368.588 39.487 9 7 N 2.679 -0.259 26.721 7.677 10 6 C 3.880 0.018 20.219 6.393 11 6 C 3.836 -0.005 20.634 6.462 12 1 H 0.924 0.048 2.350 2.398 13 1 H 0.923 0.042 2.418 2.432 14 1 H 0.924 0.073 2.055 2.242 15 1 H 0.923 0.048 2.350 2.397 16 1 H 0.923 0.044 2.402 2.424 17 1 H 0.923 0.041 2.436 2.441 18 1 H 0.924 0.074 2.040 2.234 19 1 H 0.923 0.049 2.328 2.386 20 1 H 0.924 0.047 2.361 2.403 21 1 H 0.923 0.035 2.515 2.480 22 1 H 0.924 0.073 2.056 2.242 23 1 H 0.923 0.047 2.355 2.400 24 6 C 3.752 -0.114 22.748 6.801 25 6 C 3.856 0.059 19.559 6.290 26 6 C 3.807 -0.082 22.061 6.686 27 6 C 2.968 0.016 27.659 8.627 28 6 C 2.923 -0.040 28.982 8.828 29 6 C 2.923 -0.040 29.006 8.832 30 6 C 2.970 0.011 27.760 8.642 31 6 C 3.813 -0.068 21.783 6.643 32 6 C 2.970 0.016 27.652 8.626 33 6 C 2.925 -0.037 28.914 8.818 34 6 C 2.919 -0.031 28.762 8.795 35 6 C 2.920 -0.033 28.826 8.804 36 6 C 2.919 -0.031 28.768 8.796 37 6 C 2.924 -0.040 28.999 8.831 38 6 C 2.922 -0.042 29.048 8.838 39 6 C 2.922 -0.042 29.051 8.839 40 6 C 3.753 -0.114 22.750 6.802 41 6 C 3.866 0.057 19.578 6.292 42 6 C 3.809 -0.081 22.029 6.681 43 6 C 2.966 0.011 27.767 8.643 44 6 C 2.922 -0.061 29.524 8.911 45 6 C 2.920 -0.055 29.374 8.888 46 6 C 2.971 0.008 27.829 8.653 47 6 C 3.813 -0.075 21.925 6.665 48 6 C 2.972 0.017 27.629 8.622 49 6 C 2.924 -0.061 29.518 8.910 50 6 C 2.918 -0.039 28.960 8.825 51 6 C 2.919 -0.032 28.808 8.802 52 6 C 2.919 -0.028 28.689 8.783 53 6 C 2.923 -0.037 28.927 8.820 54 6 C 2.923 -0.041 29.019 8.834 55 6 C 2.920 -0.033 28.812 8.802 56 6 C 3.752 -0.111 22.692 6.793 57 6 C 3.863 0.058 19.568 6.291 58 6 C 3.804 -0.074 21.902 6.663 59 6 C 2.965 0.011 27.779 8.645 60 6 C 2.924 -0.044 29.097 8.846 61 6 C 2.923 -0.043 29.063 8.841 62 6 C 2.969 0.011 27.762 8.643 63 6 C 3.813 -0.067 21.772 6.641 64 6 C 2.969 0.017 27.622 8.621 65 6 C 2.925 -0.039 28.965 8.826 66 6 C 2.918 -0.031 28.779 8.797 67 6 C 2.920 -0.035 28.867 8.811 68 6 C 2.919 -0.031 28.781 8.798 69 6 C 2.924 -0.036 28.903 8.816 70 6 C 2.923 -0.040 28.984 8.829 71 6 C 2.925 -0.042 29.041 8.837 72 1 H 0.925 0.045 2.381 2.413 73 1 H 0.925 0.047 2.363 2.404 74 1 H 0.925 0.047 2.352 2.398 75 1 H 0.923 0.037 2.486 2.466 76 1 H 0.925 0.051 2.313 2.378 77 1 H 0.924 0.062 2.172 2.304 78 1 H 0.925 0.059 2.208 2.324 79 1 H 0.925 0.028 2.616 2.529 80 1 H 0.924 0.046 2.364 2.405 81 1 H 0.924 0.048 2.339 2.392 82 1 H 0.926 0.030 2.586 2.515 83 1 H 0.926 0.026 2.637 2.540 84 1 H 0.926 0.025 2.658 2.550 85 1 H 0.926 0.026 2.638 2.540 86 1 H 0.925 0.029 2.595 2.519 87 1 H 0.925 0.028 2.619 2.531 88 1 H 0.926 0.035 2.521 2.483 89 1 H 0.925 0.048 2.351 2.398 90 1 H 0.925 0.047 2.353 2.399 91 1 H 0.925 0.048 2.351 2.398 92 1 H 0.923 0.045 2.377 2.411 93 1 H 0.924 0.055 2.255 2.349 94 1 H 0.924 0.055 2.257 2.349 95 1 H 0.925 0.043 2.403 2.424 96 1 H 0.926 0.043 2.411 2.428 97 1 H 0.924 0.056 2.248 2.345 98 1 H 0.924 0.057 2.230 2.335 99 1 H 0.925 0.034 2.533 2.489 100 1 H 0.926 0.038 2.477 2.461 101 1 H 0.926 0.039 2.466 2.456 102 1 H 0.926 0.038 2.482 2.464 103 1 H 0.926 0.040 2.450 2.448 104 1 H 0.926 0.052 2.292 2.368 105 1 H 0.926 0.058 2.220 2.330 106 1 H 0.925 0.050 2.319 2.381 107 1 H 0.925 0.046 2.372 2.409 108 1 H 0.925 0.045 2.378 2.412 109 1 H 0.923 0.057 2.233 2.337 110 1 H 0.924 0.050 2.314 2.379 111 1 H 0.924 0.048 2.350 2.397 112 1 H 0.926 0.036 2.499 2.472 113 1 H 0.925 0.026 2.646 2.544 114 1 H 0.924 0.048 2.347 2.396 115 1 H 0.924 0.047 2.353 2.399 116 1 H 0.925 0.028 2.620 2.531 117 1 H 0.926 0.026 2.637 2.540 118 1 H 0.926 0.025 2.660 2.551 119 1 H 0.926 0.027 2.629 2.535 120 1 H 0.926 0.030 2.589 2.516 121 1 H 0.926 0.027 2.636 2.539 122 1 H 0.926 0.033 2.543 2.494 123 7 N 1.834 -0.430 32.225 8.412 124 7 N 3.559 0.024 20.823 6.777 125 1 H 0.857 0.220 1.010 1.575 126 1 H 0.858 0.219 1.013 1.577 127 1 H 0.854 0.209 1.063 1.615 Mol. C6AA /au·bohr⁶ : 180835.057394 Mol. C8AA /au·bohr⁸ : 4734907.645163 Mol. α(0) /au : 676.429752 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 3.235 -- 8 Mo 1.011 2 C 1.005 25 C 0.998 2 6 C 3.989 -- 1 N 1.005 3 C 0.985 20 H 0.954 21 H 0.950 3 6 C 3.972 -- 2 C 0.985 4 N 0.976 23 H 0.965 22 H 0.948 4 7 N 3.444 -- 3 C 0.976 11 C 0.972 5 C 0.971 8 Mo 0.380 5 6 C 3.973 -- 6 C 0.991 4 N 0.971 19 H 0.966 18 H 0.948 6 6 C 3.985 -- 7 N 1.001 5 C 0.991 16 H 0.954 17 H 0.946 7 7 N 3.325 -- 8 Mo 1.065 41 C 1.006 6 C 1.001 8 42 Mo 6.308 -- 123 N 1.607 9 N 1.086 7 N 1.065 1 N 1.011 4 N 0.380 9 7 N 3.337 -- 8 Mo 1.086 10 C 1.004 57 C 0.996 10 6 C 3.987 -- 9 N 1.004 11 C 0.985 12 H 0.957 13 H 0.941 11 6 C 3.972 -- 10 C 0.985 4 N 0.972 15 H 0.966 14 H 0.951 12 1 H 0.997 -- 10 C 0.957 13 1 H 0.997 -- 10 C 0.941 14 1 H 0.994 -- 11 C 0.951 15 1 H 0.997 -- 11 C 0.966 16 1 H 0.997 -- 6 C 0.954 17 1 H 0.997 -- 6 C 0.946 18 1 H 0.994 -- 5 C 0.948 19 1 H 0.996 -- 5 C 0.966 20 1 H 0.995 -- 2 C 0.954 21 1 H 0.995 -- 2 C 0.950 22 1 H 0.994 -- 3 C 0.948 23 1 H 0.996 -- 3 C 0.965 24 6 C 3.992 -- 25 C 0.998 74 H 0.982 72 H 0.981 73 H 0.980 25 6 C 3.984 -- 1 N 0.998 24 C 0.998 26 C 0.938 75 H 0.929 26 6 C 3.985 -- 27 C 1.022 76 H 0.966 77 H 0.939 25 C 0.938 27 6 C 3.988 -- 39 C 1.406 28 C 1.388 26 C 1.022 30 C 0.104 28 6 C 3.987 -- 29 C 1.458 27 C 1.388 78 H 0.921 38 C 0.106 29 6 C 3.991 -- 28 C 1.458 30 C 1.399 79 H 0.965 39 C 0.107 30 6 C 3.983 -- 38 C 1.414 29 C 1.399 31 C 1.000 27 C 0.104 31 6 C 3.996 -- 32 C 1.004 30 C 1.000 80 H 0.961 81 H 0.958 32 6 C 3.988 -- 37 C 1.417 33 C 1.406 31 C 1.004 35 C 0.110 33 6 C 3.992 -- 34 C 1.452 32 C 1.406 82 H 0.970 36 C 0.112 34 6 C 3.993 -- 33 C 1.452 35 C 1.433 83 H 0.971 37 C 0.109 35 6 C 3.992 -- 36 C 1.441 34 C 1.433 84 H 0.969 32 C 0.110 36 6 C 3.992 -- 35 C 1.441 37 C 1.439 85 H 0.971 33 C 0.112 37 6 C 3.991 -- 36 C 1.439 32 C 1.417 86 H 0.969 34 C 0.109 38 6 C 3.990 -- 39 C 1.445 30 C 1.414 87 H 0.969 28 C 0.106 39 6 C 3.986 -- 38 C 1.445 27 C 1.406 88 H 0.968 29 C 0.107 40 6 C 3.992 -- 41 C 0.989 90 H 0.985 91 H 0.984 89 H 0.972 41 6 C 3.981 -- 7 N 1.006 40 C 0.989 42 C 0.945 92 H 0.924 42 6 C 3.993 -- 43 C 1.023 94 H 0.970 93 H 0.960 41 C 0.945 43 6 C 3.986 -- 55 C 1.387 44 C 1.378 42 C 1.023 46 C 0.101 44 6 C 3.988 -- 45 C 1.420 43 C 1.378 95 H 0.967 54 C 0.106 45 6 C 3.987 -- 44 C 1.420 46 C 1.411 96 H 0.967 55 C 0.106 46 6 C 3.985 -- 45 C 1.411 54 C 1.400 47 C 1.000 43 C 0.101 47 6 C 3.994 -- 46 C 1.000 48 C 0.993 97 H 0.968 98 H 0.959 48 6 C 3.986 -- 53 C 1.417 49 C 1.397 47 C 0.993 51 C 0.109 49 6 C 3.990 -- 50 C 1.440 48 C 1.397 99 H 0.963 52 C 0.109 50 6 C 3.991 -- 49 C 1.440 51 C 1.433 100 H 0.970 53 C 0.109 51 6 C 3.991 -- 52 C 1.440 50 C 1.433 101 H 0.971 48 C 0.109 52 6 C 3.990 -- 51 C 1.440 53 C 1.437 102 H 0.970 49 C 0.109 53 6 C 3.990 -- 52 C 1.437 48 C 1.417 103 H 0.967 50 C 0.109 54 6 C 3.989 -- 55 C 1.444 46 C 1.400 104 H 0.964 44 C 0.106 55 6 C 3.989 -- 54 C 1.444 43 C 1.387 105 H 0.949 45 C 0.106 56 6 C 3.992 -- 57 C 0.989 108 H 0.984 107 H 0.976 106 H 0.968 57 6 C 3.980 -- 9 N 0.996 56 C 0.989 58 C 0.951 109 H 0.919 58 6 C 3.993 -- 59 C 1.018 111 H 0.967 110 H 0.964 57 C 0.951 59 6 C 3.988 -- 60 C 1.408 71 C 1.401 58 C 1.018 62 C 0.106 60 6 C 3.989 -- 61 C 1.445 59 C 1.408 112 H 0.968 70 C 0.109 61 6 C 3.991 -- 60 C 1.445 62 C 1.414 113 H 0.969 71 C 0.106 62 6 C 3.986 -- 61 C 1.414 70 C 1.402 63 C 1.007 59 C 0.106 63 6 C 3.996 -- 62 C 1.007 64 C 0.999 114 H 0.960 115 H 0.957 64 6 C 3.988 -- 65 C 1.412 69 C 1.411 63 C 0.999 67 C 0.110 65 6 C 3.991 -- 66 C 1.444 64 C 1.412 116 H 0.969 68 C 0.111 66 6 C 3.992 -- 65 C 1.444 67 C 1.437 117 H 0.971 69 C 0.111 67 6 C 3.992 -- 66 C 1.437 68 C 1.437 118 H 0.972 64 C 0.110 68 6 C 3.993 -- 69 C 1.447 67 C 1.437 119 H 0.971 65 C 0.111 69 6 C 3.992 -- 68 C 1.447 64 C 1.411 120 H 0.969 66 C 0.111 70 6 C 3.991 -- 71 C 1.457 62 C 1.402 121 H 0.967 60 C 0.109 71 6 C 3.989 -- 70 C 1.457 59 C 1.401 122 H 0.964 61 C 0.106 72 1 H 0.998 -- 24 C 0.981 73 1 H 0.997 -- 24 C 0.980 74 1 H 0.997 -- 24 C 0.982 75 1 H 0.996 -- 25 C 0.929 76 1 H 0.996 -- 26 C 0.966 77 1 H 0.995 -- 26 C 0.939 78 1 H 0.995 -- 28 C 0.921 79 1 H 0.999 -- 29 C 0.965 80 1 H 0.997 -- 31 C 0.961 81 1 H 0.997 -- 31 C 0.958 82 1 H 0.999 -- 33 C 0.970 83 1 H 0.999 -- 34 C 0.971 84 1 H 0.999 -- 35 C 0.969 85 1 H 0.999 -- 36 C 0.971 86 1 H 0.999 -- 37 C 0.969 87 1 H 0.999 -- 38 C 0.969 88 1 H 0.998 -- 39 C 0.968 89 1 H 0.996 -- 40 C 0.972 90 1 H 0.997 -- 40 C 0.985 91 1 H 0.997 -- 40 C 0.984 92 1 H 0.997 -- 41 C 0.924 93 1 H 0.996 -- 42 C 0.960 94 1 H 0.996 -- 42 C 0.970 95 1 H 0.998 -- 44 C 0.967 96 1 H 0.998 -- 45 C 0.967 97 1 H 0.996 -- 47 C 0.968 98 1 H 0.996 -- 47 C 0.959 99 1 H 0.999 -- 49 C 0.963 100 1 H 0.998 -- 50 C 0.970 101 1 H 0.998 -- 51 C 0.971 102 1 H 0.998 -- 52 C 0.970 103 1 H 0.998 -- 53 C 0.967 104 1 H 0.997 -- 54 C 0.964 105 1 H 0.996 -- 55 C 0.949 106 1 H 0.997 -- 56 C 0.968 107 1 H 0.997 -- 56 C 0.976 108 1 H 0.997 -- 56 C 0.984 109 1 H 0.995 -- 57 C 0.919 110 1 H 0.997 -- 58 C 0.964 111 1 H 0.997 -- 58 C 0.967 112 1 H 0.998 -- 60 C 0.968 113 1 H 0.999 -- 61 C 0.969 114 1 H 0.997 -- 63 C 0.960 115 1 H 0.997 -- 63 C 0.957 116 1 H 0.999 -- 65 C 0.969 117 1 H 0.999 -- 66 C 0.971 118 1 H 0.999 -- 67 C 0.972 119 1 H 0.999 -- 68 C 0.971 120 1 H 0.999 -- 69 C 0.969 121 1 H 0.999 -- 70 C 0.967 122 1 H 0.999 -- 71 C 0.964 123 7 N 2.837 -- 8 Mo 1.607 124 N 0.995 124 7 N 3.738 -- 123 N 0.995 126 H 0.916 125 H 0.882 127 H 0.846 125 1 H 0.950 -- 124 N 0.882 126 1 H 0.950 -- 124 N 0.916 127 1 H 0.940 -- 124 N 0.846 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -11.418 -7.736 7.897 full: -11.059 -7.955 7.654 39.717 molecular quadrupole (traceless): xx xy yy xz yz zz q only: 54.347 119.797 -23.040 -155.506 -84.429 -31.307 q+dip: 50.278 115.660 -15.118 -151.889 -84.114 -35.159 full: 50.391 115.670 -15.169 -149.295 -82.466 -35.222 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 895.1038359 center of mass at/Å : -2.8925544 -4.1685072 4.5055682 moments of inertia/u·Å² : 0.7477477E+04 0.2016967E+05 0.2323893E+05 rotational constants/cm⁻¹ : 0.2254455E-02 0.8357913E-03 0.7254048E-03 * 121 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4513378 2 6 C 3 6 C 1.5263043 3 6 C 4 7 N 1.4611880 4 7 N 5 6 C 1.4642909 5 6 C 6 6 C 1.5227637 6 6 C 7 7 N 1.4508065 1 7 N 8 42 Mo 1.9653874 (max) 7 7 N 8 42 Mo 1.9429450 8 42 Mo 9 7 N 1.9201271 9 7 N 10 6 C 1.4490772 4 7 N 11 6 C 1.4674293 10 6 C 11 6 C 1.5290664 10 6 C 12 1 H 1.0940211 10 6 C 13 1 H 1.0997760 11 6 C 14 1 H 1.0932992 11 6 C 15 1 H 1.0987782 6 6 C 16 1 H 1.0989679 6 6 C 17 1 H 1.1016751 5 6 C 18 1 H 1.0933899 5 6 C 19 1 H 1.0991381 2 6 C 20 1 H 1.0964945 2 6 C 21 1 H 1.1038804 3 6 C 22 1 H 1.0923652 3 6 C 23 1 H 1.1000790 1 7 N 25 6 C 1.4530905 24 6 C 25 6 C 1.5333045 27 6 C 28 6 C 1.3921004 28 6 C 29 6 C 1.3818067 29 6 C 30 6 C 1.3911256 32 6 C 33 6 C 1.3907826 33 6 C 34 6 C 1.3829374 34 6 C 35 6 C 1.3854917 35 6 C 36 6 C 1.3841180 32 6 C 37 6 C 1.3883987 36 6 C 37 6 C 1.3850590 30 6 C 38 6 C 1.3882793 27 6 C 39 6 C 1.3899213 38 6 C 39 6 C 1.3842365 7 7 N 41 6 C 1.4467192 40 6 C 41 6 C 1.5371754 43 6 C 44 6 C 1.3960351 44 6 C 45 6 C 1.3888871 45 6 C 46 6 C 1.3887779 48 6 C 49 6 C 1.3927869 49 6 C 50 6 C 1.3858789 50 6 C 51 6 C 1.3852459 51 6 C 52 6 C 1.3847326 48 6 C 53 6 C 1.3874605 52 6 C 53 6 C 1.3856299 46 6 C 54 6 C 1.3914301 43 6 C 55 6 C 1.3926425 54 6 C 55 6 C 1.3847595 9 7 N 57 6 C 1.4493997 56 6 C 57 6 C 1.5346027 59 6 C 60 6 C 1.3906002 60 6 C 61 6 C 1.3837998 61 6 C 62 6 C 1.3880698 64 6 C 65 6 C 1.3893330 65 6 C 66 6 C 1.3841519 66 6 C 67 6 C 1.3849482 67 6 C 68 6 C 1.3852627 64 6 C 69 6 C 1.3895964 68 6 C 69 6 C 1.3837517 62 6 C 70 6 C 1.3904831 59 6 C 71 6 C 1.3913695 70 6 C 71 6 C 1.3817914 24 6 C 72 1 H 1.0872397 24 6 C 73 1 H 1.0859241 24 6 C 74 1 H 1.0868510 25 6 C 75 1 H 1.1003502 26 6 C 76 1 H 1.0901359 26 6 C 77 1 H 1.0945223 28 6 C 78 1 H 1.0877158 29 6 C 79 1 H 1.0813747 31 6 C 80 1 H 1.0935027 31 6 C 81 1 H 1.0944467 33 6 C 82 1 H 1.0811296 34 6 C 83 1 H 1.0806589 35 6 C 84 1 H 1.0795477 36 6 C 85 1 H 1.0805686 37 6 C 86 1 H 1.0816890 38 6 C 87 1 H 1.0813477 39 6 C 88 1 H 1.0807397 40 6 C 89 1 H 1.0878643 40 6 C 90 1 H 1.0869862 40 6 C 91 1 H 1.0871212 41 6 C 92 1 H 1.1011568 42 6 C 93 1 H 1.0903721 42 6 C 94 1 H 1.0906395 44 6 C 95 1 H 1.0813246 45 6 C 96 1 H 1.0805330 47 6 C 97 1 H 1.0902621 47 6 C 98 1 H 1.0922406 49 6 C 99 1 H 1.0818705 50 6 C 100 1 H 1.0804661 51 6 C 101 1 H 1.0794738 52 6 C 102 1 H 1.0803531 53 6 C 103 1 H 1.0805037 54 6 C 104 1 H 1.0788378 55 6 C 105 1 H 1.0806505 56 6 C 106 1 H 1.0885803 56 6 C 107 1 H 1.0864527 56 6 C 108 1 H 1.0870179 57 6 C 109 1 H 1.1011404 58 6 C 110 1 H 1.0934492 58 6 C 111 1 H 1.0926963 60 6 C 112 1 H 1.0800509 61 6 C 113 1 H 1.0816500 63 6 C 114 1 H 1.0938308 63 6 C 115 1 H 1.0949668 65 6 C 116 1 H 1.0816079 66 6 C 117 1 H 1.0809898 67 6 C 118 1 H 1.0806647 68 6 C 119 1 H 1.0808704 69 6 C 120 1 H 1.0807338 70 6 C 121 1 H 1.0810313 71 6 C 122 1 H 1.0804092 8 42 Mo 123 7 N 1.8246658 124 7 N 125 1 H 1.0519772 124 7 N 126 1 H 1.0403229 (min) 124 7 N 127 1 H 1.0693102 * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 63 1.0881969 1.1038804 1.0788378 6 C 6 C 42 1.4079738 1.5371754 1.3817914 1 H 7 N 3 1.0538701 1.0693102 1.0403229 6 C 7 N 9 1.4548155 1.4674293 1.4467192 7 N 42 Mo 4 1.9132813 1.9653874 1.8246658 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 6.48 12.06 15.98 18.78 23.93 25.60 eigval : 27.48 30.29 31.04 36.77 39.14 43.14 eigval : 43.94 48.87 53.33 54.78 56.33 60.96 eigval : 68.69 76.99 81.35 90.81 97.98 106.10 eigval : 108.84 117.31 120.51 132.43 145.12 148.24 eigval : 149.93 157.86 164.63 178.07 185.09 190.36 eigval : 193.98 202.44 208.56 213.32 216.96 232.45 eigval : 242.43 244.22 255.19 261.48 263.80 265.99 eigval : 269.49 275.56 277.98 287.95 296.71 299.17 eigval : 301.64 302.38 315.49 320.88 331.33 335.87 eigval : 345.85 350.02 359.35 367.16 368.59 371.03 eigval : 373.29 373.78 375.87 377.04 386.17 387.49 eigval : 390.38 395.42 410.25 418.62 423.08 425.32 eigval : 442.55 444.58 449.86 450.59 456.79 490.84 eigval : 492.85 496.18 516.84 527.04 532.94 539.32 eigval : 558.41 572.68 573.27 582.37 585.85 588.95 eigval : 590.85 591.75 594.38 609.65 611.52 611.66 eigval : 625.10 646.08 651.32 658.46 662.24 666.20 eigval : 683.57 701.41 702.51 736.16 741.26 747.05 eigval : 755.87 765.05 788.31 794.32 797.96 815.85 eigval : 819.42 830.87 831.79 832.62 842.34 847.41 eigval : 861.13 864.60 865.15 870.62 877.62 878.07 eigval : 879.12 881.11 885.03 886.43 891.45 895.91 eigval : 897.15 902.65 905.24 910.38 912.03 912.25 eigval : 915.57 917.45 923.46 925.17 929.00 929.19 eigval : 929.77 930.63 931.32 931.47 932.23 935.37 eigval : 935.40 936.73 938.49 938.99 969.25 971.48 eigval : 979.39 983.04 987.04 987.11 987.83 990.00 eigval : 993.73 1016.94 1019.08 1021.38 1025.18 1033.65 eigval : 1038.72 1041.53 1047.10 1056.90 1060.59 1062.76 eigval : 1071.19 1083.88 1083.94 1084.81 1085.19 1085.67 eigval : 1088.68 1095.30 1101.57 1107.13 1109.53 1119.93 eigval : 1122.02 1123.91 1127.60 1129.83 1137.23 1139.73 eigval : 1140.79 1145.73 1149.09 1151.53 1156.70 1159.26 eigval : 1180.85 1181.23 1182.74 1186.87 1192.42 1194.53 eigval : 1197.65 1198.26 1199.47 1200.76 1203.01 1205.94 eigval : 1208.82 1210.50 1211.75 1213.34 1220.02 1220.94 eigval : 1221.68 1223.03 1226.30 1237.61 1240.70 1244.52 eigval : 1248.94 1250.56 1254.52 1263.49 1266.37 1268.66 eigval : 1272.16 1275.50 1277.40 1284.53 1291.24 1292.81 eigval : 1293.63 1296.18 1303.39 1304.75 1306.85 1313.28 eigval : 1316.07 1318.85 1320.63 1323.92 1323.97 1325.88 eigval : 1328.22 1328.59 1328.89 1331.50 1332.92 1334.17 eigval : 1336.63 1346.28 1349.12 1383.44 1386.88 1397.93 eigval : 1400.14 1408.45 1417.52 1417.82 1429.52 1435.11 eigval : 1438.75 1438.99 1440.38 1452.19 1453.02 1456.38 eigval : 1457.00 1461.86 1462.20 1464.36 1465.21 1467.94 eigval : 1474.80 1477.26 1479.79 1480.02 1482.48 1488.93 eigval : 1490.98 1491.92 1496.30 1496.50 1499.75 1500.91 eigval : 1507.55 1509.71 1511.86 1568.73 1577.27 1579.87 eigval : 1586.79 1589.28 1590.66 1593.68 1599.90 1602.65 eigval : 1603.04 1606.11 1609.60 2453.38 2793.75 2802.84 eigval : 2829.11 2846.68 2850.28 2854.13 2860.64 2878.21 eigval : 2880.67 2888.63 2893.11 2915.04 2937.35 2939.12 eigval : 2942.90 2951.83 2957.46 2959.58 2962.21 2964.07 eigval : 2965.72 2966.57 2974.83 2976.33 2983.64 2988.83 eigval : 2993.76 2995.24 2997.14 3001.71 3020.46 3024.22 eigval : 3033.32 3035.10 3036.23 3041.94 3042.68 3045.10 eigval : 3052.07 3058.62 3058.98 3059.07 3060.37 3062.41 eigval : 3064.80 3066.21 3067.37 3067.91 3069.94 3070.68 eigval : 3071.08 3072.88 3076.09 3076.46 3077.09 3077.19 eigval : 3077.55 3081.05 3081.80 3082.75 3085.40 3085.96 eigval : 3095.67 3098.59 3102.37 reduced masses (amu) 1: 20.49 2: 14.38 3: 12.48 4: 18.63 5: 13.45 6: 19.13 7: 11.62 8: 11.09 9: 12.67 10: 12.11 11: 12.22 12: 12.18 13: 13.94 14: 11.80 15: 11.95 16: 10.83 17: 10.86 18: 13.00 19: 13.01 20: 12.98 21: 13.83 22: 14.76 23: 12.53 24: 11.55 25: 13.38 26: 10.80 27: 10.53 28: 12.19 29: 14.57 30: 11.07 31: 15.33 32: 13.98 33: 12.18 34: 14.41 35: 14.33 36: 11.45 37: 20.37 38: 12.97 39: 13.93 40: 12.17 41: 14.19 42: 13.70 43: 10.68 44: 10.29 45: 10.74 46: 19.21 47: 18.65 48: 13.65 49: 11.49 50: 13.21 51: 10.60 52: 5.85 53: 9.37 54: 10.01 55: 10.34 56: 10.04 57: 3.82 58: 15.14 59: 8.80 60: 11.14 61: 13.19 62: 14.89 63: 11.49 64: 9.70 65: 12.04 66: 8.98 67: 8.97 68: 10.14 69: 13.28 70: 16.33 71: 8.89 72: 9.34 73: 10.40 74: 8.90 75: 13.16 76: 9.17 77: 9.89 78: 10.15 79: 11.22 80: 11.13 81: 9.71 82: 9.06 83: 10.07 84: 12.47 85: 10.16 86: 9.89 87: 10.65 88: 10.56 89: 10.91 90: 9.87 91: 10.43 92: 10.28 93: 13.37 94: 16.63 95: 12.63 96: 12.75 97: 18.55 98: 10.36 99: 10.22 100: 10.19 101: 10.45 102: 10.80 103: 11.15 104: 11.11 105: 10.41 106: 10.94 107: 11.16 108: 11.14 109: 9.56 110: 9.95 111: 9.88 112: 10.29 113: 10.11 114: 10.53 115: 10.74 116: 9.66 117: 9.96 118: 5.06 119: 6.23 120: 4.24 121: 7.23 122: 6.31 123: 6.82 124: 6.94 125: 8.38 126: 8.78 127: 7.49 128: 8.69 129: 8.19 130: 9.06 131: 8.17 132: 8.73 133: 7.19 134: 3.49 135: 8.13 136: 8.56 137: 3.37 138: 3.33 139: 3.33 140: 3.55 141: 3.25 142: 9.35 143: 8.46 144: 8.21 145: 4.11 146: 3.65 147: 3.71 148: 5.14 149: 5.30 150: 4.45 151: 5.36 152: 3.24 153: 3.96 154: 3.22 155: 4.33 156: 4.55 157: 4.63 158: 4.28 159: 6.56 160: 5.70 161: 5.33 162: 5.10 163: 4.38 164: 4.06 165: 3.36 166: 3.51 167: 11.59 168: 7.70 169: 8.53 170: 7.92 171: 10.65 172: 10.75 173: 10.68 174: 8.32 175: 7.33 176: 8.42 177: 8.57 178: 8.39 179: 5.86 180: 7.03 181: 7.25 182: 6.76 183: 6.26 184: 6.42 185: 6.57 186: 7.05 187: 7.48 188: 7.50 189: 7.02 190: 6.77 191: 7.64 192: 6.93 193: 7.58 194: 7.73 195: 8.96 196: 7.03 197: 4.50 198: 4.26 199: 4.30 200: 6.59 201: 6.81 202: 3.66 203: 5.95 204: 3.78 205: 3.49 206: 3.14 207: 5.42 208: 4.14 209: 3.87 210: 6.38 211: 1.27 212: 1.33 213: 1.35 214: 4.57 215: 2.30 216: 4.72 217: 2.73 218: 2.32 219: 2.62 220: 2.00 221: 2.90 222: 3.46 223: 5.44 224: 5.06 225: 5.58 226: 5.25 227: 5.60 228: 7.95 229: 5.05 230: 7.21 231: 7.69 232: 5.53 233: 5.80 234: 3.62 235: 7.03 236: 7.82 237: 7.59 238: 4.22 239: 4.25 240: 4.13 241: 6.50 242: 6.81 243: 6.58 244: 3.15 245: 3.36 246: 3.38 247: 3.75 248: 4.76 249: 4.87 250: 5.76 251: 5.49 252: 5.22 253: 3.91 254: 3.94 255: 10.43 256: 10.20 257: 10.83 258: 9.60 259: 7.78 260: 10.40 261: 8.04 262: 4.88 263: 3.94 264: 4.57 265: 4.43 266: 4.12 267: 3.97 268: 2.58 269: 3.12 270: 3.01 271: 3.24 272: 8.91 273: 9.22 274: 9.24 275: 1.88 276: 7.68 277: 8.65 278: 2.60 279: 8.53 280: 1.95 281: 2.26 282: 2.26 283: 2.29 284: 2.15 285: 1.93 286: 2.00 287: 2.07 288: 2.14 289: 8.85 290: 1.64 291: 9.02 292: 8.88 293: 1.89 294: 2.56 295: 2.00 296: 8.92 297: 5.59 298: 4.63 299: 2.05 300: 9.43 301: 1.71 302: 1.70 303: 1.70 304: 11.50 305: 11.55 306: 11.52 307: 11.47 308: 11.48 309: 11.47 310: 11.49 311: 11.48 312: 11.48 313: 11.48 314: 11.50 315: 11.52 316: 1.88 317: 1.77 318: 1.77 319: 1.88 320: 1.74 321: 1.73 322: 1.74 323: 1.77 324: 1.73 325: 1.53 326: 1.73 327: 1.73 328: 1.63 329: 1.92 330: 1.73 331: 1.90 332: 1.64 333: 1.53 334: 1.98 335: 1.72 336: 1.55 337: 1.62 338: 1.59 339: 1.80 340: 1.72 341: 1.81 342: 1.98 343: 1.63 344: 1.74 345: 1.51 346: 1.67 347: 1.78 348: 1.77 349: 1.82 350: 1.86 351: 1.93 352: 1.81 353: 1.43 354: 1.54 355: 1.50 356: 1.79 357: 1.78 358: 1.78 359: 1.80 360: 1.79 361: 1.76 362: 1.77 363: 1.82 364: 1.79 365: 1.83 366: 1.81 367: 1.78 368: 1.77 369: 1.85 370: 1.86 371: 1.83 372: 1.87 373: 1.85 374: 1.87 375: 1.86 376: 1.86 377: 1.88 378: 1.91 379: 1.91 380: 1.89 381: 1.85 IR intensities (km·mol⁻¹) 1: 1.71 2: 0.40 3: 0.44 4: 1.51 5: 0.68 6: 0.99 7: 0.15 8: 0.09 9: 0.16 10: 0.41 11: 0.11 12: 0.20 13: 0.64 14: 0.34 15: 0.22 16: 0.27 17: 0.19 18: 0.64 19: 0.21 20: 0.66 21: 0.80 22: 0.38 23: 0.13 24: 0.22 25: 0.40 26: 0.49 27: 0.58 28: 0.42 29: 4.88 30: 8.84 31: 7.65 32: 5.32 33: 3.82 34: 5.74 35: 0.98 36: 12.36 37: 3.51 38: 1.01 39: 1.41 40: 1.57 41: 0.81 42: 9.48 43: 7.08 44: 1.92 45: 1.36 46: 1.48 47: 1.74 48: 2.52 49: 0.57 50: 6.79 51: 4.97 52: 3.98 53: 4.80 54: 1.76 55: 1.56 56: 0.67 57: 1.55 58: 12.81 59: 0.76 60: 16.28 61: 15.74 62: 16.19 63: 6.39 64: 0.33 65: 8.74 66: 3.47 67: 3.51 68: 0.42 69: 11.57 70: 32.94 71: 0.07 72: 7.51 73: 3.92 74: 0.58 75: 16.77 76: 1.99 77: 2.47 78: 6.67 79: 18.21 80: 6.44 81: 16.63 82: 4.16 83: 1.08 84: 20.15 85: 29.57 86: 6.07 87: 6.26 88: 10.97 89: 9.56 90: 4.29 91: 0.93 92: 0.62 93: 4.87 94: 32.33 95: 12.96 96: 6.11 97: 31.03 98: 2.26 99: 2.31 100: 29.27 101: 3.54 102: 3.74 103: 0.68 104: 0.44 105: 4.45 106: 0.32 107: 0.31 108: 0.13 109: 2.21 110: 3.57 111: 3.89 112: 0.95 113: 1.36 114: 3.80 115: 0.62 116: 4.18 117: 2.66 118: 12.74 119: 9.29 120: 33.74 121: 25.81 122: 20.34 123: 12.50 124: 21.20 125: 11.89 126: 1.89 127: 9.54 128: 1.88 129: 17.35 130: 6.12 131: 32.35 132: 3.60 133: 17.97 134: 2.33 135: 5.54 136: 5.13 137: 1.26 138: 0.15 139: 0.01 140: 0.32 141: 0.38 142: 9.57 143: 0.91 144: 3.82 145: 0.97 146: 1.06 147: 2.46 148: 6.79 149: 0.96 150: 5.54 151: 2.23 152: 2.77 153: 1.74 154: 3.34 155: 4.03 156: 1.98 157: 3.49 158: 0.52 159: 1.92 160: 3.07 161: 6.20 162: 5.94 163: 1.38 164: 0.71 165: 0.29 166: 0.47 167: 25.16 168: 17.11 169: 53.33 170: 16.82 171: 3.56 172: 4.74 173: 0.75 174: 34.32 175: 16.32 176: 3.92 177: 3.88 178: 4.07 179: 14.72 180: 2.93 181: 2.32 182: 19.51 183: 18.79 184: 11.79 185: 1.60 186: 32.84 187: 42.79 188: 14.63 189: 17.70 190: 0.62 191: 14.06 192: 2.70 193: 39.81 194: 48.16 195: 33.30 196: 4.74 197: 4.62 198: 0.67 199: 1.41 200: 43.27 201: 8.95 202: 7.15 203: 25.61 204: 1.23 205: 6.30 206: 6.32 207: 28.75 208: 25.95 209: 11.94 210: 1.28 211: 0.01 212: 0.05 213: 1.65 214: 16.17 215: 1.50 216: 8.15 217: 8.66 218: 17.89 219: 7.57 220: 1.91 221: 17.57 222: 23.19 223: 23.62 224: 49.06 225: 41.76 226: 15.67 227: 14.50 228: 13.92 229: 11.00 230: 28.78 231: 18.68 232: 29.92 233: 27.08 234: 25.28 235: 6.29 236: 14.72 237: 4.37 238: 3.79 239: 7.14 240: 9.08 241: 7.36 242: 10.05 243: 4.47 244: 0.29 245: 1.00 246: 0.72 247: 35.09 248: 8.54 249: 5.13 250: 18.98 251: 8.07 252: 28.65 253: 20.49 254: 20.60 255: 3.21 256: 2.96 257: 0.45 258: 0.37 259: 8.84 260: 2.38 261: 27.74 262: 9.85 263: 21.49 264: 8.80 265: 3.20 266: 1.81 267: 1.24 268: 68.41 269: 2.96 270: 4.91 271: 3.65 272: 3.02 273: 1.94 274: 0.77 275: 91.88 276: 8.16 277: 5.00 278: 33.75 279: 1.44 280: 2.98 281: 1.30 282: 2.40 283: 1.19 284: 3.16 285: 1.11 286: 0.66 287: 3.73 288: 1.92 289: 10.19 290: 0.09 291: 6.54 292: 1.82 293: 0.71 294: 2.16 295: 3.19 296: 30.46 297: 31.04 298: 14.06 299: 2.67 300: 17.86 301: 2.51 302: 1.13 303: 2.84 304: 0.37 305: 0.67 306: 0.88 307: 0.09 308: 0.05 309: 0.26 310: 9.38 311: 8.42 312: 10.60 313: 17.18 314: 6.22 315: 1.39 316:299.45 317:352.52 318:105.95 319: 42.03 320: 45.76 321: 84.39 322: 39.03 323: 50.69 324: 61.21 325: 88.58 326: 79.56 327:178.50 328: 73.36 329: 38.93 330: 27.83 331: 39.17 332: 51.11 333: 72.23 334: 45.87 335: 15.81 336: 67.29 337: 23.74 338: 57.73 339: 37.38 340: 25.59 341: 80.44 342: 30.79 343: 48.14 344: 36.19 345: 47.63 346: 38.51 347: 45.76 348: 25.32 349: 40.24 350: 14.57 351: 56.84 352: 40.93 353: 50.74 354: 30.04 355: 41.46 356: 23.81 357: 3.50 358: 59.61 359: 51.56 360: 37.29 361: 2.84 362: 52.99 363: 38.54 364: 12.80 365: 82.70 366: 42.84 367: 76.28 368: 14.02 369: 78.31 370:184.84 371: 33.88 372: 48.45 373: 53.34 374: 61.18 375:102.01 376: 83.22 377: 22.49 378: 43.58 379: 52.68 380: 53.14 381: 20.96 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 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0.00 295: 0.00 296: 0.00 297: 0.00 298: 0.00 299: 0.00 300: 0.00 301: 0.00 302: 0.00 303: 0.00 304: 0.00 305: 0.00 306: 0.00 307: 0.00 308: 0.00 309: 0.00 310: 0.00 311: 0.00 312: 0.00 313: 0.00 314: 0.00 315: 0.00 316: 0.00 317: 0.00 318: 0.00 319: 0.00 320: 0.00 321: 0.00 322: 0.00 323: 0.00 324: 0.00 325: 0.00 326: 0.00 327: 0.00 328: 0.00 329: 0.00 330: 0.00 331: 0.00 332: 0.00 333: 0.00 334: 0.00 335: 0.00 336: 0.00 337: 0.00 338: 0.00 339: 0.00 340: 0.00 341: 0.00 342: 0.00 343: 0.00 344: 0.00 345: 0.00 346: 0.00 347: 0.00 348: 0.00 349: 0.00 350: 0.00 351: 0.00 352: 0.00 353: 0.00 354: 0.00 355: 0.00 356: 0.00 357: 0.00 358: 0.00 359: 0.00 360: 0.00 361: 0.00 362: 0.00 363: 0.00 364: 0.00 365: 0.00 366: 0.00 367: 0.00 368: 0.00 369: 0.00 370: 0.00 371: 0.00 372: 0.00 373: 0.00 374: 0.00 375: 0.00 376: 0.00 377: 0.00 378: 0.00 379: 0.00 380: 0.00 381: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo ................................................... : SETUP : :.................................................: : # frequencies 375 : : # imaginary freq. 0 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 6.48 -2.64554 ( 0.03%) -1.66183 ( 99.97%) -1.66211 2 12.06 -2.27778 ( 0.34%) -1.47794 ( 99.66%) -1.48064 3 15.98 -2.11085 ( 1.03%) -1.39445 ( 98.97%) -1.40185 4 18.78 -2.01540 ( 1.95%) -1.34670 ( 98.05%) -1.35974 5 23.93 -1.87181 ( 4.98%) -1.27484 ( 95.02%) -1.30460 6 25.60 -1.83196 ( 6.43%) -1.25490 ( 93.57%) -1.29198 7 27.48 -1.78999 ( 8.36%) -1.23388 ( 91.64%) -1.28037 8 30.29 -1.73237 ( 11.87%) -1.20503 ( 88.13%) -1.26761 9 31.04 -1.71796 ( 12.93%) -1.19781 ( 87.07%) -1.26505 10 36.77 -1.61782 ( 22.62%) -1.14763 ( 77.38%) -1.25399 11 39.14 -1.58080 ( 27.30%) -1.12907 ( 72.70%) -1.25241 12 43.14 -1.52333 ( 35.66%) -1.10024 ( 64.34%) -1.25113 13 43.94 -1.51252 ( 37.36%) -1.09482 ( 62.64%) -1.25087 14 48.87 -1.44973 ( 47.72%) -1.06329 ( 52.28%) -1.24772 15 53.33 -1.39827 ( 56.42%) -1.03743 ( 43.58%) -1.24101 16 54.78 -1.38246 ( 59.04%) -1.02948 ( 40.96%) -1.23786 17 56.33 -1.36603 ( 61.70%) -1.02122 ( 38.30%) -1.23398 18 60.96 -1.31961 ( 68.84%) -0.99785 ( 31.16%) -1.21934 19 68.69 -1.24940 ( 78.08%) -0.96246 ( 21.92%) -1.18650 20 76.99 -1.18249 ( 84.90%) -0.92866 ( 15.10%) -1.14416 21 81.35 -1.15025 ( 87.51%) -0.91234 ( 12.49%) -1.12054 22 90.81 -1.08605 ( 91.58%) -0.87978 ( 8.42%) -1.06868 23 97.98 -1.04174 ( 93.65%) -0.85724 ( 6.35%) -1.03002 24 106.10 -0.99553 ( 95.30%) -0.83367 ( 4.70%) -0.98793 25 108.84 -0.98075 ( 95.74%) -0.82611 ( 4.26%) -0.97416 26 117.31 -0.93744 ( 96.81%) -0.80391 ( 3.19%) -0.93317 27 120.51 -0.92193 ( 97.12%) -0.79594 ( 2.88%) -0.91830 28 132.43 -0.86777 ( 98.01%) -0.76801 ( 1.99%) -0.86578 29 145.12 -0.81553 ( 98.61%) -0.74090 ( 1.39%) -0.81449 30 148.24 -0.80342 ( 98.72%) -0.73459 ( 1.28%) -0.80254 31 149.93 -0.79698 ( 98.78%) -0.73123 ( 1.22%) -0.79618 32 157.86 -0.76781 ( 99.00%) -0.71596 ( 1.00%) -0.76729 33 164.63 -0.74416 ( 99.16%) -0.70353 ( 0.84%) -0.74382 34 178.07 -0.70023 ( 99.38%) -0.68028 ( 0.62%) -0.70011 35 185.09 -0.67873 ( 99.47%) -0.66882 ( 0.53%) -0.67867 36 190.36 -0.66318 ( 99.53%) -0.66050 ( 0.47%) -0.66317 37 193.98 -0.65279 ( 99.56%) -0.65493 ( 0.44%) -0.65280 38 202.44 -0.62933 ( 99.63%) -0.64227 ( 0.37%) -0.62938 39 208.56 -0.61308 ( 99.67%) -0.63346 ( 0.33%) -0.61314 40 213.32 -0.60079 ( 99.70%) -0.62677 ( 0.30%) -0.60087 41 216.96 -0.59161 ( 99.72%) -0.62175 ( 0.28%) -0.59170 42 232.45 -0.55454 ( 99.79%) -0.60133 ( 0.21%) -0.55464 43 242.43 -0.53220 ( 99.82%) -0.58888 ( 0.18%) -0.53230 44 244.22 -0.52830 ( 99.82%) -0.58670 ( 0.18%) -0.52840 45 255.19 -0.50520 ( 99.85%) -0.57368 ( 0.15%) -0.50530 46 261.48 -0.49249 ( 99.87%) -0.56646 ( 0.13%) -0.49259 47 263.80 -0.48791 ( 99.87%) -0.56385 ( 0.13%) -0.48801 48 265.99 -0.48363 ( 99.88%) -0.56140 ( 0.12%) -0.48373 49 269.49 -0.47688 ( 99.88%) -0.55753 ( 0.12%) -0.47698 50 275.56 -0.46544 ( 99.89%) -0.55093 ( 0.11%) -0.46553 51 277.98 -0.46096 ( 99.90%) -0.54834 ( 0.10%) -0.46105 52 287.95 -0.44305 ( 99.91%) -0.53790 ( 0.09%) -0.44313 53 296.71 -0.42795 ( 99.92%) -0.52902 ( 0.08%) -0.42804 54 299.17 -0.42383 ( 99.92%) -0.52658 ( 0.08%) -0.42391 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.220E+29 35261.095 214.495 221.705 ROT 0.143E+09 888.752 2.981 40.299 INT 0.315E+37 36149.848 217.476 262.004 TR 0.259E+29 1481.254 4.968 46.230 TOT 37631.1015 222.4437 308.2339 1289.6506 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.599690E-01 0.112200E+01 0.146452E+00 0.975543E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -167.711864211051 Eh :: ::.................................................:: :: total energy -168.687407611640 Eh :: :: zero point energy 1.062026296274 Eh :: :: G(RRHO) w/o ZPVE -0.086482895685 Eh :: :: G(RRHO) contrib. 0.975543400588 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -168.687407611640 Eh | | TOTAL ENTHALPY -167.565412337876 Eh | | TOTAL FREE ENERGY -167.711864211051 Eh | | GRADIENT NORM 0.000244548199 Eh/α | | HOMO-LUMO GAP 0.701541709348 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:50:02.011 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 1 min, 27.148 sec * cpu-time: 0 d, 0 h, 9 min, 58.738 sec * ratio c/w: 6.870 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.338 sec * cpu-time: 0 d, 0 h, 0 min, 1.506 sec * ratio c/w: 4.462 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 33.167 sec * cpu-time: 0 d, 0 h, 3 min, 3.781 sec * ratio c/w: 5.541 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 53.335 sec * cpu-time: 0 d, 0 h, 6 min, 51.604 sec * ratio c/w: 7.717 speedup