----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 12:35:05.477 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node314 coordinate file : orca.xyz omp threads : 12 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 270 : : # atomic orbitals 269 : : # shells 155 : : # electrons 287 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -158.3116657 -0.158312E+03 0.576E+00 0.14 0.0 T 2 -157.5413606 0.770305E+00 0.565E+00 0.06 1.0 T 3 -159.7060993 -0.216474E+01 0.294E+00 0.22 1.0 T 4 -159.7092712 -0.317184E-02 0.213E+00 0.14 1.0 T 5 -159.7204413 -0.111701E-01 0.950E-01 0.90 1.0 T 6 -159.7516851 -0.312438E-01 0.674E-01 0.18 1.0 T 7 -159.7499409 0.174418E-02 0.513E-01 0.11 1.0 T 8 -159.7589853 -0.904439E-02 0.494E-01 0.21 1.0 T 9 -159.7809326 -0.219474E-01 0.325E-01 0.09 1.0 T 10 -159.7924159 -0.114833E-01 0.136E-01 0.01 1.0 T 11 -159.7897373 0.267857E-02 0.178E-01 0.06 1.0 T 12 -159.7946076 -0.487030E-02 0.573E-02 0.05 1.0 T 13 -159.7948233 -0.215637E-03 0.382E-02 0.03 1.0 T 14 -159.7949701 -0.146823E-03 0.141E-02 0.04 1.0 T 15 -159.7949950 -0.249215E-04 0.503E-03 0.04 2.0 T 16 -159.7949962 -0.117761E-05 0.299E-03 0.04 3.4 T 17 -159.7949917 0.450221E-05 0.542E-03 0.04 1.9 T 18 -159.7949964 -0.468885E-05 0.101E-03 0.04 9.9 T 19 -159.7949962 0.196230E-06 0.138E-03 0.04 7.3 T 20 -159.7949965 -0.296254E-06 0.230E-04 0.04 43.7 T 21 -159.7949965 -0.272763E-08 0.130E-04 0.04 77.2 T *** convergence criteria satisfied after 21 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7608607 -20.7041 ... ... ... ... 138 2.0000 -0.3967372 -10.7958 139 2.0000 -0.3936917 -10.7129 140 2.0000 -0.3921903 -10.6720 141 2.0000 -0.3883251 -10.5669 142 2.0000 -0.3786544 -10.3037 143 2.0000 -0.3634848 -9.8909 144 0.6378 -0.3209170 -8.7326 (HOMO) 145 0.2770 -0.3194683 -8.6932 (LUMO) 146 0.0852 -0.3181245 -8.6566 147 -0.2882233 -7.8430 148 -0.2867442 -7.8027 149 -0.2845399 -7.7427 ... ... ... 269 1.4252756 38.7837 ------------------------------------------------------------- HL-Gap 0.0014487 Eh 0.0394 eV Fermi-level -0.3313468 Eh -9.0164 eV SCC (total) 0 d, 0 h, 0 min, 0.337 sec SCC setup ... 0 min, 0.003 sec ( 0.996%) Dispersion ... 0 min, 0.004 sec ( 1.049%) classical contributions ... 0 min, 0.000 sec ( 0.072%) integral evaluation ... 0 min, 0.012 sec ( 3.698%) iterations ... 0 min, 0.266 sec ( 78.919%) molecular gradient ... 0 min, 0.050 sec ( 14.784%) printout ... 0 min, 0.002 sec ( 0.468%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -157.899270478311 Eh :: :: total w/o Gsasa/hb -157.855175313067 Eh :: :: gradient norm 0.101363333871 Eh/a0 :: :: HOMO-LUMO gap 0.039422222562 eV :: ::.................................................:: :: SCC energy -159.794996473056 Eh :: :: -> isotropic ES 0.262140259305 Eh :: :: -> anisotropic ES 0.005424160662 Eh :: :: -> anisotropic XC 0.111686255073 Eh :: :: -> dispersion -0.148899998047 Eh :: :: -> Gsolv -0.122669428387 Eh :: :: -> Gelec -0.078574263144 Eh :: :: -> Gsasa -0.048619045115 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.887406654914 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000050 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 297 : : ANC micro-cycles 20 : : degrees of freedom 291 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9321279624131151E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010064 0.010128 0.010276 0.010360 0.010440 0.010491 0.010635 0.010836 0.010941 0.011156 0.011314 Highest eigenvalues 2.151785 2.152016 2.152836 2.191097 2.191909 2.197196 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -159.7949965 -0.159795E+03 0.125E-04 0.04 0.0 T 2 -159.7949962 0.235214E-06 0.114E-03 0.04 8.8 T 3 -159.7949965 -0.237313E-06 0.644E-05 0.04 156.0 T 4 -159.7949965 -0.197815E-09 0.532E-05 0.04 188.8 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.049 sec * total energy : -157.8992705 Eh change -0.1852470E-08 Eh gradient norm : 0.1013633 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3759708 α lambda -0.2212615E-01 maximum displ.: 0.1112246 α in ANC's #65, #66, #24, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -159.9003764 -0.159900E+03 0.208E-01 0.05 0.0 T 2 -159.8802507 0.201257E-01 0.468E-01 0.04 1.0 T 3 -159.8928468 -0.125962E-01 0.231E-01 0.08 1.0 T 4 -159.8986150 -0.576818E-02 0.160E-01 0.03 1.0 T 5 -159.8896972 0.891787E-02 0.272E-01 0.07 1.0 T 6 -159.9009568 -0.112596E-01 0.816E-02 0.06 1.0 T 7 -159.9016686 -0.711821E-03 0.397E-02 0.03 1.0 T 8 -159.9018697 -0.201060E-03 0.102E-02 0.04 1.0 T 9 -159.9018727 -0.299794E-05 0.378E-03 0.04 2.7 T 10 -159.9018708 0.189616E-05 0.425E-03 0.04 2.4 T 11 -159.9018728 -0.208156E-05 0.167E-03 0.04 6.0 T 12 -159.9018729 -0.103401E-06 0.976E-04 0.04 10.3 T 13 -159.9018730 -0.952364E-07 0.386E-04 0.04 26.0 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.049 sec * total energy : -157.9145412 Eh change -0.1527068E-01 Eh gradient norm : 0.0413291 Eh/α predicted -0.1262866E-01 ( -17.30%) displ. norm : 0.4329294 α lambda -0.8128239E-02 maximum displ.: 0.1285992 α in ANC's #65, #24, #66, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -159.9638195 -0.159964E+03 0.162E-01 0.05 0.0 T 2 -159.9524136 0.114059E-01 0.301E-01 0.05 1.0 T 3 -159.9545122 -0.209858E-02 0.252E-01 0.04 1.0 T 4 -159.9616791 -0.716696E-02 0.151E-01 0.07 1.0 T 5 -159.9520491 0.963007E-02 0.256E-01 0.03 1.0 T 6 -159.9644020 -0.123529E-01 0.719E-02 0.05 1.0 T 7 -159.9646299 -0.227924E-03 0.332E-02 0.04 1.0 T 8 -159.9647345 -0.104612E-03 0.125E-02 0.04 1.0 T 9 -159.9647462 -0.116821E-04 0.703E-03 0.04 1.4 T 10 -159.9647518 -0.556933E-05 0.353E-03 0.04 2.8 T 11 -159.9647528 -0.102749E-05 0.105E-03 0.04 9.5 T 12 -159.9647529 -0.983963E-07 0.504E-04 0.04 20.0 T 13 -159.9647529 -0.753332E-08 0.334E-04 0.04 30.1 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.050 sec * total energy : -157.9190442 Eh change -0.4503083E-02 Eh gradient norm : 0.0171045 Eh/α predicted -0.4825850E-02 ( 7.17%) displ. norm : 0.4619752 α lambda -0.3949150E-02 maximum displ.: 0.1376538 α in ANC's #24, #20, #16, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -159.9773596 -0.159977E+03 0.220E-01 0.07 0.0 T 2 -159.9459927 0.313669E-01 0.533E-01 0.07 1.0 T 3 -159.9571703 -0.111776E-01 0.359E-01 0.13 1.0 T 4 -159.9734041 -0.162338E-01 0.201E-01 0.08 1.0 T 5 -159.9749246 -0.152048E-02 0.179E-01 0.01 1.0 T 6 -159.9789209 -0.399631E-02 0.809E-02 0.06 1.0 T 7 -159.9796542 -0.733362E-03 0.219E-02 0.05 1.0 T 8 -159.9796479 0.632529E-05 0.104E-02 0.05 1.0 T 9 -159.9796629 -0.150520E-04 0.325E-03 0.05 3.1 T 10 -159.9796607 0.228216E-05 0.470E-03 0.05 2.1 T 11 -159.9796632 -0.254735E-05 0.181E-03 0.05 5.6 T 12 -159.9796635 -0.311250E-06 0.776E-04 0.05 13.0 T 13 -159.9796636 -0.394477E-07 0.424E-04 0.05 23.7 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.050 sec * total energy : -157.9202489 Eh change -0.1204679E-02 Eh gradient norm : 0.0254551 Eh/α predicted -0.2395993E-02 ( 98.89%) displ. norm : 0.3307241 α lambda -0.2858758E-02 maximum displ.: 0.1168263 α in ANC's #11, #16, #12, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -159.9714109 -0.159971E+03 0.121E-01 0.05 0.0 T 2 -159.9645451 0.686584E-02 0.281E-01 0.09 1.0 T 3 -159.9642646 0.280514E-03 0.204E-01 0.02 1.0 T 4 -159.9708811 -0.661648E-02 0.779E-02 0.07 1.0 T 5 -159.9665428 0.433825E-02 0.168E-01 0.01 1.0 T 6 -159.9716086 -0.506580E-02 0.352E-02 0.05 1.0 T 7 -159.9716944 -0.857481E-04 0.144E-02 0.05 1.0 T 8 -159.9717122 -0.178064E-04 0.337E-03 0.05 3.0 T 9 -159.9717127 -0.574102E-06 0.192E-03 0.05 5.2 T 10 -159.9717128 -0.318544E-07 0.137E-03 0.05 7.4 T 11 -159.9717128 -0.573229E-07 0.387E-04 0.05 26.0 T 12 -159.9717128 -0.159013E-07 0.157E-04 0.05 64.0 T SCC iter. ... 0 min, 0.149 sec gradient ... 0 min, 0.049 sec * total energy : -157.9223894 Eh change -0.2140484E-02 Eh gradient norm : 0.0115367 Eh/α predicted -0.1585729E-02 ( -25.92%) displ. norm : 0.5878452 α lambda -0.2506209E-02 maximum displ.: 0.2279772 α in ANC's #11, #12, #16, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -159.9626148 -0.159963E+03 0.140E-01 0.06 0.0 T 2 -159.9566876 0.592718E-02 0.301E-01 0.05 1.0 T 3 -159.9571542 -0.466551E-03 0.193E-01 0.06 1.0 T 4 -159.9623367 -0.518255E-02 0.977E-02 0.05 1.0 T 5 -159.9630314 -0.694632E-03 0.451E-02 0.06 1.0 T 6 -159.9589116 0.411978E-02 0.146E-01 0.02 1.0 T 7 -159.9632602 -0.434865E-02 0.147E-02 0.06 1.0 T 8 -159.9632634 -0.314075E-05 0.567E-03 0.06 1.8 T 9 -159.9632649 -0.148496E-05 0.232E-03 0.06 4.3 T 10 -159.9632653 -0.466594E-06 0.152E-03 0.05 6.6 T 11 -159.9632653 -0.947824E-08 0.537E-04 0.05 18.7 T 12 -159.9632653 -0.135049E-07 0.205E-04 0.05 49.1 T SCC iter. ... 0 min, 0.149 sec gradient ... 0 min, 0.049 sec * total energy : -157.9243468 Eh change -0.1957436E-02 Eh gradient norm : 0.0098670 Eh/α predicted -0.1686138E-02 ( -13.86%) displ. norm : 0.6309183 α lambda -0.1859438E-02 maximum displ.: 0.2585795 α in ANC's #11, #12, #6, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -159.9618085 -0.159962E+03 0.121E-01 0.07 0.0 T 2 -159.9582637 0.354476E-02 0.245E-01 0.03 1.0 T 3 -159.9580883 0.175404E-03 0.162E-01 0.11 1.0 T 4 -159.9620339 -0.394554E-02 0.760E-02 0.05 1.0 T 5 -159.9622249 -0.191004E-03 0.406E-02 0.05 1.0 T 6 -159.9605556 0.166926E-02 0.998E-02 0.09 1.0 T 7 -159.9624689 -0.191328E-02 0.134E-02 0.06 1.0 T 8 -159.9624749 -0.604274E-05 0.596E-03 0.06 1.7 T 9 -159.9624772 -0.225146E-05 0.181E-03 0.06 5.6 T 10 -159.9624774 -0.207485E-06 0.108E-03 0.06 9.3 T 11 -159.9624774 -0.482294E-08 0.602E-04 0.06 16.7 T 12 -159.9624774 -0.113279E-07 0.223E-04 0.06 45.0 T SCC iter. ... 0 min, 0.150 sec gradient ... 0 min, 0.050 sec * total energy : -157.9257166 Eh change -0.1369768E-02 Eh gradient norm : 0.0116067 Eh/α predicted -0.1299802E-02 ( -5.11%) displ. norm : 0.4949454 α lambda -0.1329953E-02 maximum displ.: 0.2082757 α in ANC's #11, #12, #6, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -159.9676082 -0.159968E+03 0.921E-02 0.07 0.0 T 2 -159.9650768 0.253144E-02 0.211E-01 0.03 1.0 T 3 -159.9663313 -0.125454E-02 0.101E-01 0.10 1.0 T 4 -159.9675641 -0.123272E-02 0.619E-02 0.05 1.0 T 5 -159.9679049 -0.340861E-03 0.324E-02 0.07 1.0 T 6 -159.9671187 0.786185E-03 0.694E-02 0.05 1.0 T 7 -159.9680009 -0.882122E-03 0.131E-02 0.07 1.0 T 8 -159.9680129 -0.119890E-04 0.333E-03 0.06 3.0 T 9 -159.9680136 -0.752433E-06 0.137E-03 0.07 7.4 T 10 -159.9680136 -0.105982E-08 0.951E-04 0.07 10.6 T 11 -159.9680136 -0.372253E-08 0.570E-04 0.07 17.6 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.050 sec * total energy : -157.9267721 Eh change -0.1055459E-02 Eh gradient norm : 0.0091164 Eh/α predicted -0.8278776E-03 ( -21.56%) displ. norm : 0.5496439 α lambda -0.1306514E-02 maximum displ.: 0.2134826 α in ANC's #11, #12, #6, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -159.9746346 -0.159975E+03 0.103E-01 0.08 0.0 T 2 -159.9690226 0.561200E-02 0.247E-01 0.02 1.0 T 3 -159.9728423 -0.381975E-02 0.116E-01 0.12 1.0 T 4 -159.9745262 -0.168390E-02 0.729E-02 0.05 1.0 T 5 -159.9747159 -0.189653E-03 0.525E-02 0.08 1.0 T 6 -159.9742577 0.458179E-03 0.719E-02 0.07 1.0 T 7 -159.9750990 -0.841275E-03 0.106E-02 0.07 1.0 T 8 -159.9751028 -0.383414E-05 0.304E-03 0.07 3.3 T 9 -159.9751033 -0.510439E-06 0.138E-03 0.07 7.3 T 10 -159.9751033 0.510512E-07 0.124E-03 0.07 8.1 T 11 -159.9751033 -0.363845E-07 0.707E-04 0.07 14.2 T 12 -159.9751034 -0.688576E-07 0.201E-04 0.07 50.1 T SCC iter. ... 0 min, 0.151 sec gradient ... 0 min, 0.050 sec * total energy : -157.9277966 Eh change -0.1024530E-02 Eh gradient norm : 0.0068321 Eh/α predicted -0.8506122E-03 ( -16.98%) displ. norm : 0.5920875 α lambda -0.1042451E-02 maximum displ.: 0.2261687 α in ANC's #10, #4, #11, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -159.9770113 -0.159977E+03 0.111E-01 0.08 0.0 T 2 -159.9721012 0.491007E-02 0.253E-01 0.03 1.0 T 3 -159.9753322 -0.323098E-02 0.113E-01 0.13 1.0 T 4 -159.9764583 -0.112605E-02 0.877E-02 0.05 1.0 T 5 -159.9771533 -0.695064E-03 0.491E-02 0.08 1.0 T 6 -159.9765494 0.603886E-03 0.739E-02 0.07 1.0 T 7 -159.9774478 -0.898377E-03 0.106E-02 0.07 1.0 T 8 -159.9774524 -0.455068E-05 0.314E-03 0.07 3.2 T 9 -159.9774530 -0.598183E-06 0.138E-03 0.07 7.3 T 10 -159.9774530 -0.807171E-08 0.126E-03 0.07 8.0 T 11 -159.9774530 -0.497552E-07 0.559E-04 0.07 18.0 T 12 -159.9774531 -0.344419E-07 0.164E-04 0.07 61.2 T SCC iter. ... 0 min, 0.151 sec gradient ... 0 min, 0.050 sec * total energy : -157.9286549 Eh change -0.8583237E-03 Eh gradient norm : 0.0074844 Eh/α predicted -0.7039522E-03 ( -17.99%) displ. norm : 0.6243332 α lambda -0.9797823E-03 maximum displ.: 0.2593123 α in ANC's #4, #10, #5, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -159.9767567 -0.159977E+03 0.109E-01 0.08 0.0 T 2 -159.9748312 0.192552E-02 0.208E-01 0.04 1.0 T 3 -159.9756670 -0.835830E-03 0.926E-02 0.12 1.0 T 4 -159.9738890 0.177803E-02 0.136E-01 0.03 1.0 T 5 -159.9768288 -0.293979E-02 0.451E-02 0.09 1.0 T 6 -159.9764623 0.366486E-03 0.596E-02 0.08 1.0 T 7 -159.9770226 -0.560300E-03 0.129E-02 0.08 1.0 T 8 -159.9770350 -0.124297E-04 0.500E-03 0.08 2.0 T 9 -159.9770383 -0.331030E-05 0.190E-03 0.08 5.3 T 10 -159.9770387 -0.342690E-06 0.121E-03 0.08 8.3 T 11 -159.9770387 -0.316070E-07 0.381E-04 0.08 26.4 T 12 -159.9770387 -0.586505E-08 0.165E-04 0.08 60.9 T SCC iter. ... 0 min, 0.151 sec gradient ... 0 min, 0.050 sec * total energy : -157.9294768 Eh change -0.8218478E-03 Eh gradient norm : 0.0086646 Eh/α predicted -0.6808494E-03 ( -17.16%) displ. norm : 0.6391242 α lambda -0.9608219E-03 maximum displ.: 0.2897469 α in ANC's #4, #10, #5, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -159.9755457 -0.159976E+03 0.101E-01 0.08 0.0 T 2 -159.9752830 0.262651E-03 0.146E-01 0.07 1.0 T 3 -159.9754955 -0.212498E-03 0.580E-02 0.09 1.0 T 4 -159.9725696 0.292590E-02 0.130E-01 0.04 1.0 T 5 -159.9751568 -0.258722E-02 0.639E-02 0.10 1.0 T 6 -159.9753535 -0.196694E-03 0.455E-02 0.07 1.0 T 7 -159.9756818 -0.328312E-03 0.131E-02 0.08 1.0 T 8 -159.9756993 -0.174540E-04 0.379E-03 0.08 2.7 T 9 -159.9757009 -0.165284E-05 0.142E-03 0.08 7.1 T 10 -159.9757011 -0.128194E-06 0.110E-03 0.08 9.2 T 11 -159.9757011 -0.102788E-07 0.327E-04 0.08 30.8 T 12 -159.9757011 -0.556727E-08 0.150E-04 0.08 66.9 T SCC iter. ... 0 min, 0.149 sec gradient ... 0 min, 0.050 sec * total energy : -157.9302774 Eh change -0.8006248E-03 Eh gradient norm : 0.0083768 Eh/α predicted -0.6766561E-03 ( -15.48%) displ. norm : 0.6396566 α lambda -0.8890017E-03 maximum displ.: 0.3046640 α in ANC's #4, #10, #5, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -159.9743741 -0.159974E+03 0.948E-02 0.08 0.0 T 2 -159.9738785 0.495660E-03 0.123E-01 0.09 1.0 T 3 -159.9735487 0.329761E-03 0.870E-02 0.05 1.0 T 4 -159.9730647 0.483990E-03 0.965E-02 0.13 1.0 T 5 -159.9741065 -0.104178E-02 0.496E-02 0.06 1.0 T 6 -159.9742211 -0.114589E-03 0.407E-02 0.09 1.0 T 7 -159.9744855 -0.264466E-03 0.127E-02 0.08 1.0 T 8 -159.9744992 -0.136882E-04 0.601E-03 0.08 1.7 T 9 -159.9745053 -0.603121E-05 0.150E-03 0.08 6.7 T 10 -159.9745053 -0.718483E-07 0.124E-03 0.08 8.1 T 11 -159.9745054 -0.420453E-07 0.658E-04 0.08 15.3 T 12 -159.9745054 -0.707421E-07 0.133E-04 0.08 75.4 T SCC iter. ... 0 min, 0.150 sec gradient ... 0 min, 0.050 sec * total energy : -157.9310347 Eh change -0.7572838E-03 Eh gradient norm : 0.0080176 Eh/α predicted -0.6263741E-03 ( -17.29%) displ. norm : 0.6520334 α lambda -0.8719540E-03 maximum displ.: 0.3224211 α in ANC's #4, #10, #5, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -159.9749186 -0.159975E+03 0.891E-02 0.08 0.0 T 2 -159.9744638 0.454870E-03 0.956E-02 0.10 1.0 T 3 -159.9734888 0.974919E-03 0.103E-01 0.05 1.0 T 4 -159.9737965 -0.307660E-03 0.899E-02 0.13 1.0 T 5 -159.9744045 -0.608056E-03 0.593E-02 0.06 1.0 T 6 -159.9749484 -0.543809E-03 0.252E-02 0.08 1.0 T 7 -159.9750144 -0.660483E-04 0.105E-02 0.08 1.0 T 8 -159.9750258 -0.114227E-04 0.548E-03 0.08 1.8 T 9 -159.9750306 -0.477365E-05 0.135E-03 0.08 7.4 T 10 -159.9750305 0.539646E-07 0.119E-03 0.08 8.4 T 11 -159.9750306 -0.904063E-07 0.706E-04 0.08 14.2 T 12 -159.9750307 -0.805786E-07 0.126E-04 0.08 79.9 T SCC iter. ... 0 min, 0.150 sec gradient ... 0 min, 0.050 sec * total energy : -157.9317816 Eh change -0.7469540E-03 Eh gradient norm : 0.0088337 Eh/α predicted -0.6213332E-03 ( -16.82%) displ. norm : 0.6751903 α lambda -0.8918220E-03 maximum displ.: 0.3404374 α in ANC's #4, #5, #10, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -159.9753240 -0.159975E+03 0.958E-02 0.08 0.0 T 2 -159.9752439 0.800108E-04 0.106E-01 0.09 1.0 T 3 -159.9752367 0.721025E-05 0.695E-02 0.07 1.0 T 4 -159.9742547 0.982032E-03 0.882E-02 0.13 1.0 T 5 -159.9745626 -0.307929E-03 0.661E-02 0.06 1.0 T 6 -159.9753919 -0.829293E-03 0.221E-02 0.09 1.0 T 7 -159.9754288 -0.368325E-04 0.115E-02 0.08 1.0 T 8 -159.9754417 -0.129533E-04 0.696E-03 0.08 1.4 T 9 -159.9754501 -0.841446E-05 0.199E-03 0.08 5.0 T 10 -159.9754504 -0.243464E-06 0.142E-03 0.08 7.1 T 11 -159.9754503 0.153764E-07 0.990E-04 0.08 10.1 T 12 -159.9754505 -0.174120E-06 0.200E-04 0.08 50.2 T SCC iter. ... 0 min, 0.150 sec gradient ... 0 min, 0.050 sec * total energy : -157.9325115 Eh change -0.7298459E-03 Eh gradient norm : 0.0101950 Eh/α predicted -0.6491954E-03 ( -11.05%) displ. norm : 0.6558244 α lambda -0.9368609E-03 maximum displ.: 0.3359439 α in ANC's #4, #5, #10, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -159.9821207 -0.159982E+03 0.979E-02 0.08 0.0 T 2 -159.9816578 0.462872E-03 0.101E-01 0.10 1.0 T 3 -159.9808838 0.773993E-03 0.103E-01 0.05 1.0 T 4 -159.9810441 -0.160254E-03 0.900E-02 0.13 1.0 T 5 -159.9815441 -0.500046E-03 0.637E-02 0.06 1.0 T 6 -159.9821883 -0.644133E-03 0.259E-02 0.09 1.0 T 7 -159.9822632 -0.749394E-04 0.113E-02 0.09 1.0 T 8 -159.9822754 -0.122236E-04 0.601E-03 0.08 1.7 T 9 -159.9822810 -0.555208E-05 0.164E-03 0.08 6.1 T 10 -159.9822810 0.164802E-07 0.149E-03 0.08 6.7 T 11 -159.9822811 -0.127735E-06 0.681E-04 0.08 14.8 T 12 -159.9822812 -0.712945E-07 0.163E-04 0.08 61.8 T SCC iter. ... 0 min, 0.150 sec gradient ... 0 min, 0.050 sec * total energy : -157.9331257 Eh change -0.6142611E-03 Eh gradient norm : 0.0150229 Eh/α predicted -0.6699172E-03 ( 9.06%) displ. norm : 0.5871066 α lambda -0.7630745E-03 maximum displ.: 0.3053504 α in ANC's #4, #10, #5, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -159.9802583 -0.159980E+03 0.101E-01 0.09 0.0 T 2 -159.9789122 0.134605E-02 0.178E-01 0.06 1.0 T 3 -159.9797706 -0.858388E-03 0.723E-02 0.12 1.0 T 4 -159.9758019 0.396876E-02 0.160E-01 0.03 1.0 T 5 -159.9804080 -0.460610E-02 0.370E-02 0.10 1.0 T 6 -159.9804982 -0.902016E-04 0.165E-02 0.09 1.0 T 7 -159.9805056 -0.740369E-05 0.699E-03 0.09 1.4 T 8 -159.9805103 -0.469509E-05 0.458E-03 0.09 2.2 T 9 -159.9805124 -0.211506E-05 0.249E-03 0.09 4.0 T 10 -159.9805131 -0.722356E-06 0.132E-03 0.09 7.6 T 11 -159.9805132 -0.128615E-06 0.466E-04 0.09 21.6 T 12 -159.9805132 -0.176897E-07 0.239E-04 0.09 42.0 T SCC iter. ... 0 min, 0.150 sec gradient ... 0 min, 0.050 sec * total energy : -157.9337033 Eh change -0.5775329E-03 Eh gradient norm : 0.0081624 Eh/α predicted -0.5130545E-03 ( -11.16%) displ. norm : 0.5476326 α lambda -0.5801179E-03 maximum displ.: 0.2885696 α in ANC's #4, #10, #5, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -159.9831997 -0.159983E+03 0.894E-02 0.09 0.0 T 2 -159.9830249 0.174886E-03 0.121E-01 0.09 1.0 T 3 -159.9833302 -0.305388E-03 0.531E-02 0.08 1.0 T 4 -159.9831857 0.144505E-03 0.423E-02 0.10 1.0 T 5 -159.9821944 0.991294E-03 0.754E-02 0.06 1.0 T 6 -159.9833205 -0.112609E-02 0.176E-02 0.09 1.0 T 7 -159.9833479 -0.273259E-04 0.700E-03 0.09 1.4 T 8 -159.9833530 -0.515137E-05 0.402E-03 0.09 2.5 T 9 -159.9833547 -0.171873E-05 0.178E-03 0.09 5.6 T 10 -159.9833550 -0.259403E-06 0.106E-03 0.09 9.5 T 11 -159.9833550 -0.451950E-07 0.396E-04 0.09 25.4 T 12 -159.9833550 -0.131026E-07 0.205E-04 0.09 49.1 T SCC iter. ... 0 min, 0.149 sec gradient ... 0 min, 0.050 sec * total energy : -157.9341771 Eh change -0.4738480E-03 Eh gradient norm : 0.0075380 Eh/α predicted -0.3770504E-03 ( -20.43%) displ. norm : 0.6055161 α lambda -0.5991608E-03 maximum displ.: 0.3151056 α in ANC's #4, #10, #5, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -159.9833079 -0.159983E+03 0.965E-02 0.09 0.0 T 2 -159.9830459 0.261957E-03 0.959E-02 0.08 1.0 T 3 -159.9828540 0.191961E-03 0.856E-02 0.11 1.0 T 4 -159.9814038 0.145015E-02 0.103E-01 0.05 1.0 T 5 -159.9831449 -0.174102E-02 0.454E-02 0.11 1.0 T 6 -159.9833535 -0.208621E-03 0.282E-02 0.09 1.0 T 7 -159.9834418 -0.883484E-04 0.795E-03 0.09 1.3 T 8 -159.9834489 -0.702741E-05 0.354E-03 0.09 2.8 T 9 -159.9834500 -0.117283E-05 0.179E-03 0.09 5.6 T 10 -159.9834502 -0.132645E-06 0.106E-03 0.09 9.5 T 11 -159.9834502 -0.250562E-07 0.481E-04 0.09 20.9 T 12 -159.9834502 -0.248525E-07 0.182E-04 0.09 55.4 T SCC iter. ... 0 min, 0.149 sec gradient ... 0 min, 0.050 sec * total energy : -157.9346620 Eh change -0.4848305E-03 Eh gradient norm : 0.0085080 Eh/α predicted -0.4094265E-03 ( -15.55%) displ. norm : 0.5445597 α lambda -0.5850644E-03 maximum displ.: 0.2552229 α in ANC's #4, #10, #9, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -159.9903128 -0.159990E+03 0.970E-02 0.08 0.0 T 2 -159.9894769 0.835948E-03 0.936E-02 0.14 1.0 T 3 -159.9841124 0.536445E-02 0.180E-01 0.03 1.0 T 4 -159.9897857 -0.567328E-02 0.789E-02 0.13 1.0 T 5 -159.9902077 -0.421981E-03 0.455E-02 0.10 1.0 T 6 -159.9903545 -0.146792E-03 0.283E-02 0.10 1.0 T 7 -159.9904198 -0.652893E-04 0.162E-02 0.10 1.0 T 8 -159.9904483 -0.285101E-04 0.102E-02 0.10 1.0 T 9 -159.9904639 -0.156207E-04 0.379E-03 0.09 2.7 T 10 -159.9904658 -0.185928E-05 0.139E-03 0.09 7.2 T 11 -159.9904659 -0.191394E-06 0.879E-04 0.09 11.4 T 12 -159.9904660 -0.977712E-07 0.244E-04 0.09 41.2 T SCC iter. ... 0 min, 0.150 sec gradient ... 0 min, 0.050 sec * total energy : -157.9350490 Eh change -0.3870416E-03 Eh gradient norm : 0.0102155 Eh/α predicted -0.3792865E-03 ( -2.00%) displ. norm : 0.6140598 α lambda -0.4967375E-03 maximum displ.: 0.3131126 α in ANC's #4, #10, #9, ... * RMSD in coord.: 0.8821346 α energy gain -0.3577851E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9812877558777859E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010128 0.010234 0.010433 0.010483 0.010683 0.010751 0.010812 0.011079 0.011202 0.011510 0.011659 Highest eigenvalues 2.247046 2.259218 2.261037 2.280467 2.283873 2.302919 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -159.9808009 -0.159981E+03 0.107E-01 0.10 0.0 T 2 -159.9784110 0.238994E-02 0.154E-01 0.08 1.0 T 3 -159.9805125 -0.210149E-02 0.751E-02 0.11 1.0 T 4 -159.9776913 0.282117E-02 0.135E-01 0.05 1.0 T 5 -159.9808060 -0.311466E-02 0.523E-02 0.11 1.0 T 6 -159.9811629 -0.356870E-03 0.273E-02 0.09 1.0 T 7 -159.9811836 -0.207796E-04 0.100E-02 0.10 1.0 T 8 -159.9811881 -0.451496E-05 0.511E-03 0.10 2.0 T 9 -159.9811920 -0.385230E-05 0.202E-03 0.09 5.0 T 10 -159.9811921 -0.979599E-07 0.133E-03 0.09 7.6 T 11 -159.9811921 -0.356331E-07 0.608E-04 0.09 16.5 T 12 -159.9811922 -0.456349E-07 0.276E-04 0.09 36.4 T SCC iter. ... 0 min, 0.151 sec gradient ... 0 min, 0.050 sec * total energy : -157.9353019 Eh change -0.2528947E-03 Eh gradient norm : 0.0087637 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.1029362 α lambda -0.2785916E-03 maximum displ.: 0.0439614 α in ANC's #5, #6, #2, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -159.9854317 -0.159985E+03 0.315E-02 0.10 0.0 T 2 -159.9847733 0.658436E-03 0.765E-02 0.09 1.0 T 3 -159.9855018 -0.728470E-03 0.137E-02 0.09 1.0 T 4 -159.9854093 0.924508E-04 0.270E-02 0.11 1.0 T 5 -159.9854699 -0.606070E-04 0.143E-02 0.09 1.0 T 6 -159.9854937 -0.237681E-04 0.868E-03 0.10 1.2 T 7 -159.9855061 -0.123827E-04 0.204E-03 0.09 4.9 T 8 -159.9855062 -0.859556E-07 0.883E-04 0.09 11.4 T 9 -159.9855062 -0.531856E-07 0.339E-04 0.09 29.6 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.051 sec * total energy : -157.9355145 Eh change -0.2125643E-03 Eh gradient norm : 0.0040038 Eh/α predicted -0.1409183E-03 ( -33.71%) displ. norm : 0.2293697 α lambda -0.3151870E-03 maximum displ.: 0.1043934 α in ANC's #5, #6, #2, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -159.9892549 -0.159989E+03 0.527E-02 0.10 0.0 T 2 -159.9883505 0.904351E-03 0.945E-02 0.10 1.0 T 3 -159.9893003 -0.949812E-03 0.294E-02 0.09 1.0 T 4 -159.9890284 0.271899E-03 0.503E-02 0.12 1.0 T 5 -159.9892462 -0.217769E-03 0.258E-02 0.08 1.0 T 6 -159.9893340 -0.878539E-04 0.123E-02 0.10 1.0 T 7 -159.9893593 -0.252930E-04 0.356E-03 0.10 2.8 T 8 -159.9893594 -0.118543E-06 0.144E-03 0.10 7.0 T 9 -159.9893596 -0.185484E-06 0.611E-04 0.10 16.4 T 10 -159.9893596 -0.746127E-09 0.519E-04 0.10 19.4 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.050 sec * total energy : -157.9357246 Eh change -0.2101859E-03 Eh gradient norm : 0.0041431 Eh/α predicted -0.1658915E-03 ( -21.07%) displ. norm : 0.2762313 α lambda -0.2409959E-03 maximum displ.: 0.1288684 α in ANC's #5, #6, #2, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -159.9896112 -0.159990E+03 0.609E-02 0.11 0.0 T 2 -159.9881511 0.146013E-02 0.109E-01 0.06 1.0 T 3 -159.9892826 -0.113156E-02 0.545E-02 0.13 1.0 T 4 -159.9892622 0.204155E-04 0.587E-02 0.08 1.0 T 5 -159.9895876 -0.325401E-03 0.272E-02 0.11 1.0 T 6 -159.9896789 -0.912745E-04 0.145E-02 0.10 1.0 T 7 -159.9897051 -0.261686E-04 0.547E-03 0.10 1.8 T 8 -159.9897088 -0.371149E-05 0.225E-03 0.10 4.5 T 9 -159.9897094 -0.618614E-06 0.781E-04 0.10 12.9 T 10 -159.9897094 0.119561E-07 0.626E-04 0.10 16.1 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.050 sec * total energy : -157.9358989 Eh change -0.1742996E-03 Eh gradient norm : 0.0067300 Eh/α predicted -0.1297018E-03 ( -25.59%) displ. norm : 0.4075980 α lambda -0.3276417E-03 maximum displ.: 0.1931511 α in ANC's #5, #6, #2, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -159.9877131 -0.159988E+03 0.801E-02 0.11 0.0 T 2 -159.9863241 0.138902E-02 0.106E-01 0.06 1.0 T 3 -159.9869109 -0.586866E-03 0.798E-02 0.15 1.0 T 4 -159.9875316 -0.620649E-03 0.658E-02 0.09 1.0 T 5 -159.9875732 -0.416107E-04 0.343E-02 0.12 1.0 T 6 -159.9877513 -0.178134E-03 0.173E-02 0.11 1.0 T 7 -159.9877856 -0.342238E-04 0.895E-03 0.10 1.1 T 8 -159.9877988 -0.132161E-04 0.276E-03 0.10 3.6 T 9 -159.9877991 -0.281620E-06 0.188E-03 0.10 5.3 T 10 -159.9877996 -0.565672E-06 0.636E-04 0.10 15.8 T 11 -159.9877996 -0.263291E-07 0.366E-04 0.10 27.5 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.050 sec * total energy : -157.9361810 Eh change -0.2820673E-03 Eh gradient norm : 0.0072046 Eh/α predicted -0.1910847E-03 ( -32.26%) displ. norm : 0.5828846 α lambda -0.4862666E-03 maximum displ.: 0.2801431 α in ANC's #5, #6, #2, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -159.9832672 -0.159983E+03 0.117E-01 0.12 0.0 T 2 -159.9792872 0.398003E-02 0.170E-01 0.05 1.0 T 3 -159.9820280 -0.274080E-02 0.105E-01 0.18 1.0 T 4 -159.9832789 -0.125090E-02 0.856E-02 0.10 1.0 T 5 -159.9830137 0.265253E-03 0.503E-02 0.14 1.0 T 6 -159.9833769 -0.363257E-03 0.245E-02 0.12 1.0 T 7 -159.9834592 -0.822379E-04 0.115E-02 0.11 1.0 T 8 -159.9834775 -0.183437E-04 0.540E-03 0.10 1.9 T 9 -159.9834804 -0.292668E-05 0.262E-03 0.10 3.8 T 10 -159.9834814 -0.963028E-06 0.130E-03 0.10 7.7 T 11 -159.9834815 -0.110189E-06 0.757E-04 0.10 13.3 T 12 -159.9834815 -0.334376E-07 0.269E-04 0.10 37.4 T SCC iter. ... 0 min, 0.150 sec gradient ... 0 min, 0.050 sec * total energy : -157.9365804 Eh change -0.3994045E-03 Eh gradient norm : 0.0065336 Eh/α predicted -0.3257428E-03 ( -18.44%) displ. norm : 0.5756441 α lambda -0.4374818E-03 maximum displ.: 0.2844845 α in ANC's #5, #6, #2, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -159.9803398 -0.159980E+03 0.116E-01 0.12 0.0 T 2 -159.9773534 0.298636E-02 0.156E-01 0.06 1.0 T 3 -159.9791937 -0.184031E-02 0.103E-01 0.18 1.0 T 4 -159.9803514 -0.115769E-02 0.754E-02 0.10 1.0 T 5 -159.9802121 0.139282E-03 0.446E-02 0.13 1.0 T 6 -159.9805060 -0.293878E-03 0.187E-02 0.12 1.0 T 7 -159.9805491 -0.431269E-04 0.771E-03 0.11 1.3 T 8 -159.9805549 -0.580285E-05 0.497E-03 0.10 2.0 T 9 -159.9805582 -0.327380E-05 0.214E-03 0.10 4.7 T 10 -159.9805587 -0.529099E-06 0.102E-03 0.11 9.8 T 11 -159.9805587 -0.167714E-07 0.703E-04 0.11 14.3 T 12 -159.9805588 -0.305539E-07 0.245E-04 0.11 41.0 T SCC iter. ... 0 min, 0.151 sec gradient ... 0 min, 0.050 sec * total energy : -157.9369297 Eh change -0.3493126E-03 Eh gradient norm : 0.0076825 Eh/α predicted -0.2912276E-03 ( -16.63%) displ. norm : 0.5104869 α lambda -0.4152468E-03 maximum displ.: 0.2613725 α in ANC's #5, #6, #10, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -159.9813162 -0.159981E+03 0.101E-01 0.12 0.0 T 2 -159.9794161 0.190010E-02 0.131E-01 0.07 1.0 T 3 -159.9804080 -0.991885E-03 0.915E-02 0.16 1.0 T 4 -159.9812266 -0.818622E-03 0.658E-02 0.09 1.0 T 5 -159.9813061 -0.795506E-04 0.357E-02 0.13 1.0 T 6 -159.9814756 -0.169494E-03 0.118E-02 0.11 1.0 T 7 -159.9814847 -0.907890E-05 0.515E-03 0.11 2.0 T 8 -159.9814855 -0.787983E-06 0.477E-03 0.11 2.1 T 9 -159.9814886 -0.313379E-05 0.128E-03 0.11 7.9 T 10 -159.9814887 -0.117577E-06 0.910E-04 0.11 11.0 T 11 -159.9814888 -0.340698E-07 0.376E-04 0.11 26.7 T SCC iter. ... 0 min, 0.138 sec gradient ... 0 min, 0.050 sec * total energy : -157.9372688 Eh change -0.3390655E-03 Eh gradient norm : 0.0080997 Eh/α predicted -0.2617420E-03 ( -22.80%) displ. norm : 0.5351864 α lambda -0.4559982E-03 maximum displ.: 0.2830127 α in ANC's #5, #6, #10, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -159.9844681 -0.159984E+03 0.103E-01 0.12 0.0 T 2 -159.9836572 0.810926E-03 0.108E-01 0.09 1.0 T 3 -159.9834391 0.218103E-03 0.100E-01 0.15 1.0 T 4 -159.9840374 -0.598361E-03 0.728E-02 0.09 1.0 T 5 -159.9844865 -0.449041E-03 0.326E-02 0.13 1.0 T 6 -159.9845887 -0.102177E-03 0.975E-03 0.11 1.0 T 7 -159.9845885 0.178566E-06 0.605E-03 0.12 1.7 T 8 -159.9845937 -0.526001E-05 0.258E-03 0.11 3.9 T 9 -159.9845942 -0.454844E-06 0.107E-03 0.11 9.4 T 10 -159.9845942 0.376630E-08 0.867E-04 0.11 11.6 T 11 -159.9845942 -0.424065E-07 0.288E-04 0.11 34.9 T SCC iter. ... 0 min, 0.138 sec gradient ... 0 min, 0.050 sec * total energy : -157.9376430 Eh change -0.3742121E-03 Eh gradient norm : 0.0070588 Eh/α predicted -0.2933042E-03 ( -21.62%) displ. norm : 0.5827199 α lambda -0.4285028E-03 maximum displ.: 0.3152787 α in ANC's #5, #7, #6, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -159.9860222 -0.159986E+03 0.112E-01 0.12 0.0 T 2 -159.9857070 0.315281E-03 0.965E-02 0.12 1.0 T 3 -159.9851153 0.591618E-03 0.107E-01 0.12 1.0 T 4 -159.9852805 -0.165133E-03 0.794E-02 0.10 1.0 T 5 -159.9859968 -0.716269E-03 0.325E-02 0.13 1.0 T 6 -159.9860934 -0.966413E-04 0.145E-02 0.11 1.0 T 7 -159.9861204 -0.269585E-04 0.826E-03 0.12 1.2 T 8 -159.9861285 -0.816186E-05 0.218E-03 0.12 4.6 T 9 -159.9861286 -0.391072E-07 0.111E-03 0.12 9.0 T 10 -159.9861286 -0.437343E-07 0.746E-04 0.12 13.5 T 11 -159.9861286 -0.766568E-08 0.293E-04 0.12 34.3 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.050 sec * total energy : -157.9379793 Eh change -0.3363132E-03 Eh gradient norm : 0.0060799 Eh/α predicted -0.2870075E-03 ( -14.66%) displ. norm : 0.4575507 α lambda -0.3326623E-03 maximum displ.: 0.2597505 α in ANC's #5, #7, #6, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -159.9918230 -0.159992E+03 0.837E-02 0.12 0.0 T 2 -159.9916087 0.214354E-03 0.709E-02 0.11 1.0 T 3 -159.9909930 0.615653E-03 0.866E-02 0.13 1.0 T 4 -159.9913379 -0.344911E-03 0.643E-02 0.10 1.0 T 5 -159.9918481 -0.510188E-03 0.190E-02 0.13 1.0 T 6 -159.9918589 -0.108187E-04 0.125E-02 0.11 1.0 T 7 -159.9918837 -0.247691E-04 0.459E-03 0.12 2.2 T 8 -159.9918858 -0.210576E-05 0.199E-03 0.12 5.0 T 9 -159.9918858 -0.221149E-07 0.807E-04 0.12 12.5 T 10 -159.9918858 -0.247866E-07 0.462E-04 0.12 21.8 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.050 sec * total energy : -157.9382139 Eh change -0.2346365E-03 Eh gradient norm : 0.0049944 Eh/α predicted -0.2011616E-03 ( -14.27%) displ. norm : 0.6656719 α lambda -0.3293220E-03 maximum displ.: 0.3754666 α in ANC's #5, #7, #6, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -159.9838324 -0.159984E+03 0.131E-01 0.11 0.0 T 2 -159.9834015 0.430940E-03 0.119E-01 0.15 1.0 T 3 -159.9830809 0.320569E-03 0.111E-01 0.10 1.0 T 4 -159.9833687 -0.287750E-03 0.736E-02 0.15 1.0 T 5 -159.9838918 -0.523162E-03 0.316E-02 0.12 1.0 T 6 -159.9839667 -0.749290E-04 0.112E-02 0.12 1.0 T 7 -159.9839660 0.727843E-06 0.850E-03 0.13 1.2 T 8 -159.9839783 -0.123271E-04 0.288E-03 0.12 3.5 T 9 -159.9839788 -0.420931E-06 0.114E-03 0.12 8.8 T 10 -159.9839788 -0.870631E-08 0.922E-04 0.12 10.9 T 11 -159.9839788 -0.202067E-07 0.342E-04 0.12 29.4 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.050 sec * total energy : -157.9383852 Eh change -0.1712484E-03 Eh gradient norm : 0.0073986 Eh/α predicted -0.2376268E-03 ( 38.76%) displ. norm : 0.2613421 α lambda -0.2606509E-03 maximum displ.: 0.1477688 α in ANC's #5, #7, #2, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -159.9882970 -0.159988E+03 0.427E-02 0.12 0.0 T 2 -159.9882809 0.160206E-04 0.367E-02 0.12 1.0 T 3 -159.9882354 0.455905E-04 0.327E-02 0.13 1.0 T 4 -159.9880341 0.201220E-03 0.399E-02 0.11 1.0 T 5 -159.9883082 -0.274061E-03 0.724E-03 0.12 1.4 T 6 -159.9883114 -0.322366E-05 0.291E-03 0.12 3.5 T 7 -159.9883118 -0.388057E-06 0.180E-03 0.12 5.6 T 8 -159.9883122 -0.390597E-06 0.116E-03 0.12 8.7 T 9 -159.9883123 -0.998061E-07 0.492E-04 0.12 20.4 T 10 -159.9883123 -0.331772E-08 0.249E-04 0.12 40.4 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.050 sec * total energy : -157.9385851 Eh change -0.1999088E-03 Eh gradient norm : 0.0044108 Eh/α predicted -0.1392270E-03 ( -30.35%) displ. norm : 0.4628203 α lambda -0.2609436E-03 maximum displ.: 0.2731556 α in ANC's #5, #7, #2, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -159.9895964 -0.159990E+03 0.796E-02 0.12 0.0 T 2 -159.9895634 0.329782E-04 0.638E-02 0.13 1.0 T 3 -159.9894380 0.125428E-03 0.604E-02 0.11 1.0 T 4 -159.9893366 0.101389E-03 0.427E-02 0.16 1.0 T 5 -159.9896139 -0.277320E-03 0.117E-02 0.12 1.0 T 6 -159.9896283 -0.143248E-04 0.744E-03 0.13 1.4 T 7 -159.9896304 -0.212578E-05 0.288E-03 0.12 3.5 T 8 -159.9896303 0.758610E-07 0.283E-03 0.12 3.6 T 9 -159.9896313 -0.958455E-06 0.110E-03 0.12 9.2 T 10 -159.9896314 -0.168542E-06 0.495E-04 0.12 20.3 T 11 -159.9896315 -0.103848E-07 0.264E-04 0.12 38.0 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.050 sec * total energy : -157.9387851 Eh change -0.2000160E-03 Eh gradient norm : 0.0042727 Eh/α predicted -0.1584253E-03 ( -20.79%) displ. norm : 0.5294405 α lambda -0.2397589E-03 maximum displ.: 0.3120223 α in ANC's #5, #7, #2, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -159.9886416 -0.159989E+03 0.888E-02 0.11 0.0 T 2 -159.9882976 0.344003E-03 0.867E-02 0.16 1.0 T 3 -159.9880812 0.216441E-03 0.704E-02 0.09 1.0 T 4 -159.9880131 0.680469E-04 0.728E-02 0.17 1.0 T 5 -159.9886207 -0.607599E-03 0.287E-02 0.13 1.0 T 6 -159.9887193 -0.985689E-04 0.132E-02 0.13 1.0 T 7 -159.9887347 -0.154563E-04 0.711E-03 0.13 1.4 T 8 -159.9887385 -0.375634E-05 0.377E-03 0.13 2.7 T 9 -159.9887401 -0.163835E-05 0.124E-03 0.12 8.1 T 10 -159.9887403 -0.190332E-06 0.670E-04 0.12 15.0 T 11 -159.9887403 -0.920213E-08 0.415E-04 0.12 24.2 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.050 sec * total energy : -157.9389623 Eh change -0.1772166E-03 Eh gradient norm : 0.0054521 Eh/α predicted -0.1534904E-03 ( -13.39%) displ. norm : 0.5137219 α lambda -0.2502545E-03 maximum displ.: 0.2930708 α in ANC's #5, #7, #2, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -159.9877132 -0.159988E+03 0.883E-02 0.12 0.0 T 2 -159.9875339 0.179269E-03 0.820E-02 0.14 1.0 T 3 -159.9872154 0.318451E-03 0.728E-02 0.10 1.0 T 4 -159.9868392 0.376290E-03 0.800E-02 0.16 1.0 T 5 -159.9876795 -0.840392E-03 0.244E-02 0.13 1.0 T 6 -159.9877526 -0.730219E-04 0.908E-03 0.12 1.1 T 7 -159.9877630 -0.104383E-04 0.448E-03 0.13 2.2 T 8 -159.9877654 -0.241431E-05 0.228E-03 0.13 4.4 T 9 -159.9877655 -0.724170E-07 0.115E-03 0.12 8.8 T 10 -159.9877656 -0.136644E-06 0.612E-04 0.12 16.4 T 11 -159.9877656 -0.716997E-08 0.328E-04 0.12 30.6 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.050 sec * total energy : -157.9391353 Eh change -0.1730111E-03 Eh gradient norm : 0.0060711 Eh/α predicted -0.1581501E-03 ( -8.59%) displ. norm : 0.4281851 α lambda -0.2045587E-03 maximum displ.: 0.2418993 α in ANC's #5, #7, #2, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -159.9873586 -0.159987E+03 0.702E-02 0.12 0.0 T 2 -159.9871558 0.202798E-03 0.751E-02 0.15 1.0 T 3 -159.9871941 -0.382972E-04 0.498E-02 0.11 1.0 T 4 -159.9870046 0.189462E-03 0.558E-02 0.15 1.0 T 5 -159.9873489 -0.344258E-03 0.201E-02 0.13 1.0 T 6 -159.9873966 -0.477421E-04 0.788E-03 0.12 1.3 T 7 -159.9874038 -0.716039E-05 0.320E-03 0.13 3.1 T 8 -159.9874052 -0.138726E-05 0.149E-03 0.12 6.7 T 9 -159.9874052 -0.348270E-07 0.796E-04 0.12 12.6 T 10 -159.9874052 -0.647560E-09 0.508E-04 0.12 19.8 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.050 sec * total energy : -157.9392967 Eh change -0.1613770E-03 Eh gradient norm : 0.0058547 Eh/α predicted -0.1210331E-03 ( -25.00%) displ. norm : 0.4347671 α lambda -0.2403792E-03 maximum displ.: 0.2377942 α in ANC's #5, #7, #2, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -159.9875046 -0.159988E+03 0.725E-02 0.13 0.0 T 2 -159.9874102 0.944078E-04 0.731E-02 0.13 1.0 T 3 -159.9874155 -0.527401E-05 0.552E-02 0.13 1.0 T 4 -159.9872740 0.141514E-03 0.506E-02 0.12 1.0 T 5 -159.9874542 -0.180257E-03 0.227E-02 0.13 1.0 T 6 -159.9875296 -0.753662E-04 0.608E-03 0.12 1.7 T 7 -159.9875311 -0.152321E-05 0.287E-03 0.13 3.5 T 8 -159.9875321 -0.926783E-06 0.171E-03 0.13 5.9 T 9 -159.9875323 -0.279979E-06 0.759E-04 0.13 13.2 T 10 -159.9875324 -0.457876E-07 0.423E-04 0.13 23.8 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.050 sec * total energy : -157.9394779 Eh change -0.1811372E-03 Eh gradient norm : 0.0058483 Eh/α predicted -0.1429323E-03 ( -21.09%) displ. norm : 0.4956041 α lambda -0.2242759E-03 maximum displ.: 0.2857269 α in ANC's #5, #7, #2, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -159.9853387 -0.159985E+03 0.854E-02 0.13 0.0 T 2 -159.9851606 0.178105E-03 0.825E-02 0.13 1.0 T 3 -159.9851037 0.569523E-04 0.709E-02 0.13 1.0 T 4 -159.9850626 0.410226E-04 0.579E-02 0.12 1.0 T 5 -159.9852930 -0.230372E-03 0.242E-02 0.13 1.0 T 6 -159.9853755 -0.825085E-04 0.745E-03 0.13 1.3 T 7 -159.9853788 -0.331703E-05 0.321E-03 0.13 3.1 T 8 -159.9853799 -0.111234E-05 0.204E-03 0.13 4.9 T 9 -159.9853802 -0.307721E-06 0.843E-04 0.13 11.9 T 10 -159.9853803 -0.721605E-07 0.472E-04 0.13 21.3 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.050 sec * total energy : -157.9396294 Eh change -0.1515725E-03 Eh gradient norm : 0.0075631 Eh/α predicted -0.1396820E-03 ( -7.84%) displ. norm : 0.4094537 α lambda -0.2348998E-03 maximum displ.: 0.1909140 α in ANC's #5, #10, #7, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -159.9891031 -0.159989E+03 0.667E-02 0.15 0.0 T 2 -159.9883041 0.798988E-03 0.100E-01 0.10 1.0 T 3 -159.9889922 -0.688070E-03 0.464E-02 0.16 1.0 T 4 -159.9889367 0.554857E-04 0.558E-02 0.12 1.0 T 5 -159.9891439 -0.207198E-03 0.221E-02 0.14 1.0 T 6 -159.9891915 -0.476027E-04 0.891E-03 0.14 1.1 T 7 -159.9892015 -0.100411E-04 0.356E-03 0.13 2.8 T 8 -159.9892021 -0.554886E-06 0.175E-03 0.13 5.7 T 9 -159.9892023 -0.221896E-06 0.726E-04 0.13 13.8 T 10 -159.9892023 -0.154506E-07 0.538E-04 0.13 18.7 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.050 sec * total energy : -157.9397628 Eh change -0.1333869E-03 Eh gradient norm : 0.0063134 Eh/α predicted -0.1371479E-03 ( 2.82%) displ. norm : 0.5432453 α lambda -0.2352954E-03 maximum displ.: 0.3460031 α in ANC's #5, #7, #2, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -159.9811118 -0.159981E+03 0.930E-02 0.12 0.0 T 2 -159.9808816 0.230153E-03 0.841E-02 0.17 1.0 T 3 -159.9806288 0.252847E-03 0.734E-02 0.10 1.0 T 4 -159.9808454 -0.216618E-03 0.546E-02 0.17 1.0 T 5 -159.9811489 -0.303555E-03 0.159E-02 0.14 1.0 T 6 -159.9811699 -0.209479E-04 0.103E-02 0.14 1.0 T 7 -159.9811815 -0.116058E-04 0.430E-03 0.14 2.3 T 8 -159.9811825 -0.105081E-05 0.277E-03 0.13 3.6 T 9 -159.9811827 -0.159147E-06 0.152E-03 0.13 6.6 T 10 -159.9811831 -0.378236E-06 0.535E-04 0.13 18.8 T 11 -159.9811831 -0.476561E-08 0.310E-04 0.13 32.4 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.050 sec * total energy : -157.9398358 Eh change -0.7292774E-04 Eh gradient norm : 0.0097150 Eh/α predicted -0.1523729E-03 ( 108.94%) displ. norm : 0.1777561 α lambda -0.3348228E-03 maximum displ.: 0.0708381 α in ANC's #10, #4, #3, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -159.9884918 -0.159988E+03 0.386E-02 0.14 0.0 T 2 -159.9881643 0.327498E-03 0.554E-02 0.11 1.0 T 3 -159.9885011 -0.336820E-03 0.221E-02 0.14 1.0 T 4 -159.9884722 0.288457E-04 0.275E-02 0.12 1.0 T 5 -159.9885196 -0.473294E-04 0.121E-02 0.14 1.0 T 6 -159.9885384 -0.187818E-04 0.558E-03 0.13 1.8 T 7 -159.9885413 -0.299363E-05 0.167E-03 0.13 6.0 T 8 -159.9885415 -0.153509E-06 0.919E-04 0.13 10.9 T 9 -159.9885415 -0.298293E-07 0.357E-04 0.13 28.2 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.050 sec * total energy : -157.9399994 Eh change -0.1636789E-03 Eh gradient norm : 0.0080083 Eh/α predicted -0.1727036E-03 ( 5.51%) displ. norm : 0.2349170 α lambda -0.2445073E-03 maximum displ.: 0.1350447 α in ANC's #5, #1, #4, ... * RMSD in coord.: 0.7986237 α energy gain -0.4950437E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0017757098326772E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010106 0.010243 0.010359 0.010465 0.010550 0.010662 0.010841 0.010852 0.010942 0.011251 0.011440 Highest eigenvalues 2.249518 2.249945 2.261946 2.282122 2.289192 2.295533 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -159.9908518 -0.159991E+03 0.369E-02 0.13 0.0 T 2 -159.9908113 0.404319E-04 0.349E-02 0.14 1.0 T 3 -159.9907847 0.266446E-04 0.291E-02 0.12 1.0 T 4 -159.9907624 0.223383E-04 0.276E-02 0.14 1.0 T 5 -159.9908579 -0.955800E-04 0.628E-03 0.13 1.6 T 6 -159.9908615 -0.353924E-05 0.337E-03 0.13 3.0 T 7 -159.9908627 -0.119174E-05 0.145E-03 0.13 6.9 T 8 -159.9908629 -0.256211E-06 0.101E-03 0.13 9.9 T 9 -159.9908630 -0.261094E-07 0.354E-04 0.13 28.4 T 10 -159.9908630 -0.374180E-08 0.135E-04 0.13 74.4 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.050 sec * total energy : -157.9400635 Eh change -0.6402828E-04 Eh gradient norm : 0.0092778 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0623840 α lambda -0.1670539E-03 maximum displ.: 0.0310408 α in ANC's #3, #1, #6, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -159.9903421 -0.159990E+03 0.214E-02 0.14 0.0 T 2 -159.9903198 0.222560E-04 0.237E-02 0.13 1.0 T 3 -159.9903321 -0.122583E-04 0.154E-02 0.14 1.0 T 4 -159.9903305 0.156493E-05 0.126E-02 0.13 1.0 T 5 -159.9903411 -0.105593E-04 0.568E-03 0.14 1.8 T 6 -159.9903459 -0.487098E-05 0.196E-03 0.13 5.1 T 7 -159.9903462 -0.278709E-06 0.638E-04 0.13 15.7 T 8 -159.9903463 -0.365336E-07 0.390E-04 0.13 25.7 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.050 sec * total energy : -157.9401722 Eh change -0.1087273E-03 Eh gradient norm : 0.0033432 Eh/α predicted -0.8616186E-04 ( -20.75%) displ. norm : 0.0852813 α lambda -0.7883707E-04 maximum displ.: 0.0508222 α in ANC's #3, #6, #1, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -159.9898958 -0.159990E+03 0.201E-02 0.14 0.0 T 2 -159.9898807 0.150416E-04 0.254E-02 0.13 1.0 T 3 -159.9898924 -0.116088E-04 0.121E-02 0.14 1.0 T 4 -159.9898807 0.117033E-04 0.129E-02 0.13 1.0 T 5 -159.9898958 -0.151318E-04 0.559E-03 0.14 1.8 T 6 -159.9898996 -0.380435E-05 0.233E-03 0.13 4.3 T 7 -159.9898998 -0.257794E-06 0.634E-04 0.13 15.9 T 8 -159.9898999 -0.171079E-07 0.441E-04 0.13 22.8 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.050 sec * total energy : -157.9402220 Eh change -0.4983320E-04 Eh gradient norm : 0.0025569 Eh/α predicted -0.3977954E-04 ( -20.17%) displ. norm : 0.1112666 α lambda -0.6025725E-04 maximum displ.: 0.0668848 α in ANC's #3, #1, #6, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -159.9896743 -0.159990E+03 0.184E-02 0.14 0.0 T 2 -159.9896506 0.237252E-04 0.244E-02 0.13 1.0 T 3 -159.9896724 -0.218148E-04 0.121E-02 0.13 1.0 T 4 -159.9896688 0.363760E-05 0.113E-02 0.14 1.0 T 5 -159.9896731 -0.437928E-05 0.614E-03 0.13 1.6 T 6 -159.9896791 -0.594162E-05 0.145E-03 0.14 6.9 T 7 -159.9896792 -0.972644E-07 0.588E-04 0.13 17.1 T 8 -159.9896792 -0.338961E-07 0.391E-04 0.13 25.7 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.050 sec * total energy : -157.9402666 Eh change -0.4460452E-04 Eh gradient norm : 0.0040599 Eh/α predicted -0.3050229E-04 ( -31.62%) displ. norm : 0.1588757 α lambda -0.7124585E-04 maximum displ.: 0.0960528 α in ANC's #3, #1, #6, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -159.9896276 -0.159990E+03 0.237E-02 0.14 0.0 T 2 -159.9896025 0.251812E-04 0.310E-02 0.13 1.0 T 3 -159.9896270 -0.245945E-04 0.147E-02 0.14 1.0 T 4 -159.9896152 0.118176E-04 0.149E-02 0.14 1.0 T 5 -159.9896261 -0.109035E-04 0.709E-03 0.13 1.4 T 6 -159.9896338 -0.770218E-05 0.207E-03 0.14 4.9 T 7 -159.9896341 -0.232174E-06 0.757E-04 0.13 13.3 T 8 -159.9896341 -0.337033E-07 0.528E-04 0.14 19.0 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.050 sec * total energy : -157.9403265 Eh change -0.5991720E-04 Eh gradient norm : 0.0039222 Eh/α predicted -0.3653414E-04 ( -39.03%) displ. norm : 0.2313697 α lambda -0.9433283E-04 maximum displ.: 0.1425319 α in ANC's #3, #1, #6, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -159.9897673 -0.159990E+03 0.335E-02 0.14 0.0 T 2 -159.9897144 0.528736E-04 0.418E-02 0.13 1.0 T 3 -159.9897617 -0.472463E-04 0.217E-02 0.14 1.0 T 4 -159.9897479 0.137657E-04 0.206E-02 0.14 1.0 T 5 -159.9897676 -0.196916E-04 0.895E-03 0.13 1.1 T 6 -159.9897793 -0.116926E-04 0.295E-03 0.14 3.4 T 7 -159.9897799 -0.648168E-06 0.101E-03 0.14 9.9 T 8 -159.9897800 -0.571355E-07 0.730E-04 0.14 13.8 T 9 -159.9897800 -0.455240E-07 0.280E-04 0.14 35.9 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.050 sec * total energy : -157.9404022 Eh change -0.7566822E-04 Eh gradient norm : 0.0029877 Eh/α predicted -0.4969014E-04 ( -34.33%) displ. norm : 0.2475359 α lambda -0.8019504E-04 maximum displ.: 0.1567036 α in ANC's #3, #1, #6, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -159.9898841 -0.159990E+03 0.361E-02 0.14 0.0 T 2 -159.9898357 0.483757E-04 0.404E-02 0.13 1.0 T 3 -159.9898702 -0.344998E-04 0.243E-02 0.14 1.0 T 4 -159.9898648 0.541152E-05 0.223E-02 0.14 1.0 T 5 -159.9898896 -0.247420E-04 0.687E-03 0.14 1.5 T 6 -159.9898952 -0.561460E-05 0.375E-03 0.14 2.7 T 7 -159.9898968 -0.162866E-05 0.861E-04 0.14 11.7 T 8 -159.9898968 -0.146833E-07 0.712E-04 0.14 14.1 T 9 -159.9898968 -0.147006E-07 0.234E-04 0.14 42.9 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.050 sec * total energy : -157.9404681 Eh change -0.6585700E-04 Eh gradient norm : 0.0028735 Eh/α predicted -0.4255670E-04 ( -35.38%) displ. norm : 0.2294194 α lambda -0.6740045E-04 maximum displ.: 0.1500055 α in ANC's #3, #1, #6, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -159.9901227 -0.159990E+03 0.343E-02 0.15 0.0 T 2 -159.9900709 0.517882E-04 0.365E-02 0.13 1.0 T 3 -159.9901034 -0.324275E-04 0.227E-02 0.15 1.0 T 4 -159.9900987 0.469051E-05 0.222E-02 0.14 1.0 T 5 -159.9901323 -0.335992E-04 0.439E-03 0.14 2.3 T 6 -159.9901333 -0.989658E-06 0.374E-03 0.14 2.7 T 7 -159.9901354 -0.214439E-05 0.797E-04 0.14 12.6 T 8 -159.9901354 -0.435321E-08 0.621E-04 0.14 16.2 T 9 -159.9901354 -0.103605E-07 0.213E-04 0.14 47.2 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.050 sec * total energy : -157.9405255 Eh change -0.5743197E-04 Eh gradient norm : 0.0024969 Eh/α predicted -0.3547331E-04 ( -38.23%) displ. norm : 0.2055444 α lambda -0.6097611E-04 maximum displ.: 0.1390544 α in ANC's #3, #1, #6, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -159.9904640 -0.159990E+03 0.313E-02 0.15 0.0 T 2 -159.9904250 0.389219E-04 0.323E-02 0.13 1.0 T 3 -159.9904500 -0.249972E-04 0.192E-02 0.15 1.0 T 4 -159.9904244 0.256024E-04 0.201E-02 0.13 1.0 T 5 -159.9904731 -0.486908E-04 0.396E-03 0.14 2.5 T 6 -159.9904737 -0.538749E-06 0.267E-03 0.14 3.8 T 7 -159.9904746 -0.907270E-06 0.103E-03 0.14 9.8 T 8 -159.9904746 -0.708285E-07 0.594E-04 0.14 16.9 T 9 -159.9904747 -0.211263E-07 0.227E-04 0.14 44.2 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.050 sec * total energy : -157.9405782 Eh change -0.5275313E-04 Eh gradient norm : 0.0018960 Eh/α predicted -0.3177629E-04 ( -39.76%) displ. norm : 0.2928852 α lambda -0.5851372E-04 maximum displ.: 0.2022862 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -159.9907782 -0.159991E+03 0.448E-02 0.15 0.0 T 2 -159.9907091 0.691891E-04 0.487E-02 0.13 1.0 T 3 -159.9907674 -0.583418E-04 0.267E-02 0.15 1.0 T 4 -159.9907288 0.385840E-04 0.252E-02 0.14 1.0 T 5 -159.9907907 -0.618699E-04 0.913E-03 0.14 1.1 T 6 -159.9907992 -0.849226E-05 0.314E-03 0.15 3.2 T 7 -159.9907999 -0.759102E-06 0.120E-03 0.14 8.4 T 8 -159.9908000 -0.887011E-07 0.916E-04 0.14 11.0 T 9 -159.9908001 -0.730411E-07 0.340E-04 0.14 29.5 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.050 sec * total energy : -157.9406506 Eh change -0.7231720E-04 Eh gradient norm : 0.0022554 Eh/α predicted -0.3037344E-04 ( -58.00%) displ. norm : 0.1682508 α lambda -0.4954907E-04 maximum displ.: 0.1176282 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -159.9908647 -0.159991E+03 0.247E-02 0.15 0.0 T 2 -159.9908386 0.260978E-04 0.291E-02 0.14 1.0 T 3 -159.9908616 -0.229902E-04 0.152E-02 0.15 1.0 T 4 -159.9908459 0.157047E-04 0.157E-02 0.15 1.0 T 5 -159.9908676 -0.217176E-04 0.624E-03 0.14 1.6 T 6 -159.9908722 -0.457124E-05 0.160E-03 0.15 6.3 T 7 -159.9908722 -0.729474E-07 0.442E-04 0.14 22.7 T 8 -159.9908722 0.192682E-08 0.385E-04 0.15 26.1 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.050 sec * total energy : -157.9406967 Eh change -0.4616004E-04 Eh gradient norm : 0.0023508 Eh/α predicted -0.2547718E-04 ( -44.81%) displ. norm : 0.2186930 α lambda -0.7108638E-04 maximum displ.: 0.1499025 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -159.9909486 -0.159991E+03 0.322E-02 0.15 0.0 T 2 -159.9908939 0.546900E-04 0.429E-02 0.14 1.0 T 3 -159.9909512 -0.573737E-04 0.186E-02 0.14 1.0 T 4 -159.9909285 0.227353E-04 0.191E-02 0.15 1.0 T 5 -159.9909522 -0.236992E-04 0.962E-03 0.14 1.0 T 6 -159.9909644 -0.122122E-04 0.246E-03 0.15 4.1 T 7 -159.9909645 -0.122429E-06 0.595E-04 0.15 16.9 T 8 -159.9909645 -0.942555E-08 0.345E-04 0.15 29.1 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.050 sec * total energy : -157.9407611 Eh change -0.6436480E-04 Eh gradient norm : 0.0021145 Eh/α predicted -0.3724380E-04 ( -42.14%) displ. norm : 0.2988116 α lambda -0.8856714E-04 maximum displ.: 0.2033677 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -159.9906351 -0.159991E+03 0.435E-02 0.15 0.0 T 2 -159.9905233 0.111758E-03 0.595E-02 0.14 1.0 T 3 -159.9906426 -0.119291E-03 0.249E-02 0.14 1.0 T 4 -159.9906078 0.347608E-04 0.252E-02 0.15 1.0 T 5 -159.9906424 -0.345246E-04 0.134E-02 0.14 1.0 T 6 -159.9906663 -0.239143E-04 0.358E-03 0.15 2.8 T 7 -159.9906666 -0.284243E-06 0.814E-04 0.15 12.4 T 8 -159.9906666 -0.113963E-07 0.510E-04 0.15 19.7 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.050 sec * total energy : -157.9408379 Eh change -0.7685536E-04 Eh gradient norm : 0.0017171 Eh/α predicted -0.4823841E-04 ( -37.23%) displ. norm : 0.4773917 α lambda -0.7740007E-04 maximum displ.: 0.3268533 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -159.9898876 -0.159990E+03 0.672E-02 0.15 0.0 T 2 -159.9896069 0.280728E-03 0.889E-02 0.15 1.0 T 3 -159.9898956 -0.288723E-03 0.398E-02 0.14 1.0 T 4 -159.9898337 0.619229E-04 0.383E-02 0.15 1.0 T 5 -159.9899132 -0.795292E-04 0.198E-02 0.14 1.0 T 6 -159.9899638 -0.506457E-04 0.555E-03 0.15 1.8 T 7 -159.9899645 -0.658315E-06 0.126E-03 0.15 8.0 T 8 -159.9899645 -0.253292E-07 0.775E-04 0.15 13.0 T 9 -159.9899645 0.745732E-08 0.713E-04 0.15 14.1 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.050 sec * total energy : -157.9409269 Eh change -0.8893747E-04 Eh gradient norm : 0.0018085 Eh/α predicted -0.4261928E-04 ( -52.08%) displ. norm : 0.2979992 α lambda -0.3857603E-04 maximum displ.: 0.2090585 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -159.9905266 -0.159991E+03 0.393E-02 0.15 0.0 T 2 -159.9904244 0.102171E-03 0.463E-02 0.14 1.0 T 3 -159.9905056 -0.811717E-04 0.262E-02 0.15 1.0 T 4 -159.9904970 0.855063E-05 0.238E-02 0.15 1.0 T 5 -159.9905436 -0.465284E-04 0.952E-03 0.15 1.1 T 6 -159.9905524 -0.879845E-05 0.287E-03 0.15 3.5 T 7 -159.9905525 -0.845227E-07 0.749E-04 0.15 13.4 T 8 -159.9905525 -0.126693E-07 0.394E-04 0.15 25.5 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.050 sec * total energy : -157.9409761 Eh change -0.4921074E-04 Eh gradient norm : 0.0014623 Eh/α predicted -0.2005057E-04 ( -59.26%) displ. norm : 0.2535687 α lambda -0.3395489E-04 maximum displ.: 0.1790380 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -159.9908414 -0.159991E+03 0.325E-02 0.15 0.0 T 2 -159.9907938 0.475473E-04 0.331E-02 0.15 1.0 T 3 -159.9908084 -0.145710E-04 0.238E-02 0.15 1.0 T 4 -159.9908133 -0.487886E-05 0.203E-02 0.15 1.0 T 5 -159.9908504 -0.370976E-04 0.625E-03 0.15 1.6 T 6 -159.9908537 -0.331341E-05 0.207E-03 0.15 4.8 T 7 -159.9908537 -0.345532E-07 0.706E-04 0.15 14.2 T 8 -159.9908538 -0.113334E-07 0.331E-04 0.15 30.3 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.050 sec * total energy : -157.9410200 Eh change -0.4385499E-04 Eh gradient norm : 0.0012364 Eh/α predicted -0.1746572E-04 ( -60.17%) displ. norm : 0.2577604 α lambda -0.3410968E-04 maximum displ.: 0.1818617 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -159.9914851 -0.159991E+03 0.315E-02 0.15 0.0 T 2 -159.9914688 0.162951E-04 0.277E-02 0.14 1.0 T 3 -159.9914641 0.468934E-05 0.225E-02 0.15 1.0 T 4 -159.9914469 0.172009E-04 0.191E-02 0.15 1.0 T 5 -159.9914902 -0.432169E-04 0.331E-03 0.15 3.0 T 6 -159.9914914 -0.123360E-05 0.161E-03 0.15 6.2 T 7 -159.9914917 -0.280201E-06 0.772E-04 0.15 13.0 T 8 -159.9914917 -0.182616E-07 0.482E-04 0.15 20.8 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.050 sec * total energy : -157.9410623 Eh change -0.4231219E-04 Eh gradient norm : 0.0011031 Eh/α predicted -0.1756029E-04 ( -58.50%) displ. norm : 0.2854157 α lambda -0.3204723E-04 maximum displ.: 0.1984892 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -159.9911283 -0.159991E+03 0.355E-02 0.15 0.0 T 2 -159.9911277 0.572857E-06 0.289E-02 0.15 1.0 T 3 -159.9911258 0.184163E-05 0.223E-02 0.15 1.0 T 4 -159.9911079 0.179578E-04 0.141E-02 0.15 1.0 T 5 -159.9911300 -0.221398E-04 0.486E-03 0.15 2.1 T 6 -159.9911334 -0.338689E-05 0.111E-03 0.15 9.1 T 7 -159.9911335 -0.475007E-07 0.104E-03 0.15 9.7 T 8 -159.9911335 -0.160705E-07 0.284E-04 0.15 35.4 T 9 -159.9911335 -0.227800E-08 0.174E-04 0.15 57.8 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.050 sec * total energy : -157.9411003 Eh change -0.3798869E-04 Eh gradient norm : 0.0012766 Eh/α predicted -0.1660583E-04 ( -56.29%) displ. norm : 0.2847106 α lambda -0.2753946E-04 maximum displ.: 0.1981072 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -159.9913229 -0.159991E+03 0.340E-02 0.15 0.0 T 2 -159.9913168 0.608973E-05 0.299E-02 0.14 1.0 T 3 -159.9913200 -0.320562E-05 0.225E-02 0.15 1.0 T 4 -159.9913223 -0.235207E-05 0.145E-02 0.15 1.0 T 5 -159.9913271 -0.477153E-05 0.261E-03 0.15 3.9 T 6 -159.9913272 -0.828823E-07 0.172E-03 0.15 5.8 T 7 -159.9913275 -0.368041E-06 0.866E-04 0.15 11.6 T 8 -159.9913276 -0.636605E-07 0.389E-04 0.15 25.8 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.050 sec * total energy : -157.9411337 Eh change -0.3349668E-04 Eh gradient norm : 0.0012318 Eh/α predicted -0.1426777E-04 ( -57.41%) displ. norm : 0.3266811 α lambda -0.2752293E-04 maximum displ.: 0.2260679 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -159.9915211 -0.159992E+03 0.382E-02 0.15 0.0 T 2 -159.9915124 0.868459E-05 0.321E-02 0.14 1.0 T 3 -159.9915137 -0.132656E-05 0.272E-02 0.16 1.0 T 4 -159.9915238 -0.101156E-04 0.162E-02 0.15 1.0 T 5 -159.9915272 -0.342079E-05 0.295E-03 0.15 3.4 T 6 -159.9915274 -0.145429E-06 0.133E-03 0.15 7.5 T 7 -159.9915274 -0.348354E-07 0.119E-03 0.15 8.5 T 8 -159.9915276 -0.169470E-06 0.493E-04 0.15 20.4 T 9 -159.9915276 -0.109535E-07 0.287E-04 0.15 35.0 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.050 sec * total energy : -157.9411672 Eh change -0.3343711E-04 Eh gradient norm : 0.0011721 Eh/α predicted -0.1441542E-04 ( -56.89%) displ. norm : 0.3615001 α lambda -0.2819183E-04 maximum displ.: 0.2486060 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -159.9908503 -0.159991E+03 0.430E-02 0.15 0.0 T 2 -159.9908298 0.204889E-04 0.383E-02 0.15 1.0 T 3 -159.9908212 0.861085E-05 0.288E-02 0.15 1.0 T 4 -159.9907649 0.563567E-04 0.278E-02 0.15 1.0 T 5 -159.9908571 -0.922188E-04 0.344E-03 0.15 2.9 T 6 -159.9908583 -0.120178E-05 0.198E-03 0.15 5.1 T 7 -159.9908586 -0.294308E-06 0.960E-04 0.15 10.5 T 8 -159.9908586 -0.264370E-07 0.488E-04 0.15 20.6 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.050 sec * total energy : -157.9411989 Eh change -0.3173166E-04 Eh gradient norm : 0.0014964 Eh/α predicted -0.1491711E-04 ( -52.99%) displ. norm : 0.3897842 α lambda -0.2802298E-04 maximum displ.: 0.2673603 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -159.9910633 -0.159991E+03 0.452E-02 0.15 0.0 T 2 -159.9910260 0.373290E-04 0.377E-02 0.14 1.0 T 3 -159.9909991 0.268894E-04 0.365E-02 0.16 1.0 T 4 -159.9910299 -0.307886E-04 0.237E-02 0.15 1.0 T 5 -159.9910744 -0.445093E-04 0.654E-03 0.14 1.5 T 6 -159.9910795 -0.509085E-05 0.299E-03 0.15 3.4 T 7 -159.9910803 -0.881798E-06 0.967E-04 0.15 10.4 T 8 -159.9910803 0.287116E-09 0.686E-04 0.15 14.7 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.050 sec * total energy : -157.9412288 Eh change -0.2987065E-04 Eh gradient norm : 0.0012022 Eh/α predicted -0.1495878E-04 ( -49.92%) displ. norm : 0.2544155 α lambda -0.1730420E-04 maximum displ.: 0.1704103 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -159.9916120 -0.159992E+03 0.293E-02 0.15 0.0 T 2 -159.9915661 0.458709E-04 0.298E-02 0.14 1.0 T 3 -159.9915845 -0.183745E-04 0.212E-02 0.15 1.0 T 4 -159.9915857 -0.120859E-05 0.192E-02 0.15 1.0 T 5 -159.9916223 -0.366217E-04 0.321E-03 0.14 3.1 T 6 -159.9916234 -0.104246E-05 0.148E-03 0.15 6.8 T 7 -159.9916236 -0.267240E-06 0.692E-04 0.15 14.5 T 8 -159.9916237 -0.250949E-07 0.537E-04 0.15 18.7 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.050 sec * total energy : -157.9412479 Eh change -0.1907275E-04 Eh gradient norm : 0.0012266 Eh/α predicted -0.8902226E-05 ( -53.32%) displ. norm : 0.1807239 α lambda -0.1496450E-04 maximum displ.: 0.1124070 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -159.9916113 -0.159992E+03 0.223E-02 0.15 0.0 T 2 -159.9915715 0.397613E-04 0.235E-02 0.14 1.0 T 3 -159.9915880 -0.164293E-04 0.173E-02 0.15 1.0 T 4 -159.9916053 -0.172952E-04 0.121E-02 0.15 1.0 T 5 -159.9916189 -0.136878E-04 0.298E-03 0.15 3.4 T 6 -159.9916193 -0.345861E-06 0.123E-03 0.15 8.2 T 7 -159.9916193 -0.900755E-08 0.428E-04 0.15 23.5 T 8 -159.9916193 -0.260079E-08 0.213E-04 0.15 47.2 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.050 sec * total energy : -157.9412647 Eh change -0.1681874E-04 Eh gradient norm : 0.0008752 Eh/α predicted -0.7595870E-05 ( -54.84%) displ. norm : 0.1604192 α lambda -0.1455321E-04 maximum displ.: 0.1014296 α in ANC's #2, #3, #7, ... * RMSD in coord.: 0.5315746 α energy gain -0.1265250E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0832642521738298E-002 Lowest eigenvalues of input Hessian 0.010000 0.010604 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010879 0.010947 0.011232 0.011300 0.011344 0.011508 0.011714 0.011785 0.011860 0.012211 Highest eigenvalues 2.249906 2.250237 2.264970 2.279743 2.291526 2.297828 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -159.9916333 -0.159992E+03 0.199E-02 0.15 0.0 T 2 -159.9915960 0.373607E-04 0.231E-02 0.14 1.0 T 3 -159.9916236 -0.276315E-04 0.138E-02 0.15 1.0 T 4 -159.9916293 -0.569859E-05 0.107E-02 0.15 1.0 T 5 -159.9916404 -0.111303E-04 0.382E-03 0.15 2.6 T 6 -159.9916409 -0.505831E-06 0.139E-03 0.15 7.2 T 7 -159.9916410 -0.181653E-07 0.431E-04 0.15 23.3 T 8 -159.9916410 -0.477104E-08 0.222E-04 0.15 45.2 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.050 sec * total energy : -157.9412803 Eh change -0.1566110E-04 Eh gradient norm : 0.0008027 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0228606 α lambda -0.4227099E-05 maximum displ.: 0.0112111 α in ANC's #3, #8, #24, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -159.9915322 -0.159992E+03 0.523E-03 0.15 0.0 T 2 -159.9915316 0.589614E-06 0.522E-03 0.15 1.9 T 3 -159.9915318 -0.229800E-06 0.329E-03 0.15 3.1 T 4 -159.9915310 0.756354E-06 0.328E-03 0.15 3.1 T 5 -159.9915325 -0.140883E-05 0.970E-04 0.15 10.4 T 6 -159.9915325 -0.624514E-07 0.266E-04 0.15 37.8 T 7 -159.9915325 -0.569429E-09 0.160E-04 0.15 62.8 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.050 sec * total energy : -157.9412850 Eh change -0.4676282E-05 Eh gradient norm : 0.0004485 Eh/α predicted -0.2128404E-05 ( -54.49%) displ. norm : 0.0652586 α lambda -0.7725807E-05 maximum displ.: 0.0335466 α in ANC's #3, #8, #24, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 68 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0420145 Eh -26.3645 kcal/mol total RMSD : 1.5717992 a0 0.8318 Å total power (kW/mol): -1.6221934 (step) -7.8072 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 14.129 sec optimizer setup ... 0 min, 0.001 sec ( 0.009%) model hessian ... 0 min, 0.708 sec ( 5.010%) ANC generation ... 0 min, 0.038 sec ( 0.270%) coordinate transformation ... 0 min, 0.005 sec ( 0.034%) single point calculation ... 0 min, 13.191 sec ( 93.360%) optimization log ... 0 min, 0.038 sec ( 0.267%) hessian update ... 0 min, 0.006 sec ( 0.046%) rational function ... 0 min, 0.027 sec ( 0.193%) ================ final structure: ================ 99 xtb: 6.5.1 (b24c23e) N -3.77412221380018 3.55957642873748 4.79407946486638 Mo -3.76538686223741 1.68286027717682 5.27348843076774 N -4.98371514054550 1.27707519634715 6.71774223613087 C -4.62864914736571 1.59643540822892 8.08922827839897 C -3.64263098800206 2.76517995756439 8.04295651736285 N -2.68693309687672 2.53841675260630 6.94420173000668 C -2.08794301724015 3.80656427367667 6.50132624479813 C -3.08937809171577 4.54441018701454 5.61774740489883 C -1.62713688844314 1.60936934744066 7.36946882093184 C -1.04983082104035 0.93487756523742 6.12526719939750 N -2.18211434582762 0.58791713040236 5.27994278228291 H -2.55834809171780 5.27523024709844 4.99062011724302 H -3.81387093988456 5.10693684209949 6.22788206031243 H -1.20313500668000 3.57230675203403 5.89990418930376 H -1.78316673726432 4.42238924855030 7.35698202998485 H -0.49261841117707 0.03843642368709 6.42699452293820 H -0.34573244562524 1.59680747240211 5.59604167479023 H -2.07725649756727 0.83403523056464 7.99778040977047 H -0.85219856756768 2.12912923171290 7.94624343680312 H -5.52121642807989 1.88792995114841 8.66130210225711 H -4.18813118434179 0.72056215190146 8.59335020195797 H -4.20583950047517 3.67937197473929 7.82921895440553 H -3.12193643796437 2.88602849670689 9.00087854788851 C -4.57813223952841 4.18488168065229 3.76607859997026 C -5.95195731860690 4.68296984657318 4.26441014933175 C -6.83832809897539 3.52377276257903 4.71623639574305 O -7.12807136506046 2.68181150611597 3.59534858104590 C -8.39639281762187 2.29143303209744 3.37677399729655 N -9.33808005472778 2.65335249230551 4.23753822064578 C -10.59871652105562 2.47584123897049 3.86482526419952 N -11.02668410889618 2.05629920029341 2.70814657356009 C -10.08688153492654 1.64289067974333 1.82648263264538 C -10.46813901989188 1.22546556786198 0.54676980599979 C -9.47048415512199 0.83223691144152 -0.32942104729203 C -8.15176003693141 0.82841735362351 0.09702043789458 N -7.74342989058247 1.22239420299532 1.30550965087068 C -8.70881886299665 1.65534264510318 2.15050365478404 C -1.95867802651342 -0.55145486629116 4.41337407976143 C -1.66272276770253 -0.13429622323227 2.96159006301567 C -1.66654644322536 -1.35663313899995 2.04147564069737 O -1.66536534598588 -1.03172741466592 0.65280083317381 C -2.81195940569143 -0.66466354020920 0.09419992019916 N -3.87728098488276 -0.42767782744791 0.82940493349084 C -5.01323897231161 -0.09122893420542 0.19979329495457 N -5.19577403266159 0.01198142954262 -1.08431863303721 C -4.11896239981043 -0.22749778562997 -1.88232440080103 C -4.22053715018968 -0.15292855309994 -3.28511044340550 C -3.09685131487073 -0.39707675740785 -4.03522303276721 C -1.89318780406906 -0.70543382338736 -3.38101093664584 N -1.76793365342050 -0.78455899980821 -2.07974525773607 C -2.85757872520024 -0.55609961208728 -1.33228635701574 C -6.10869923136593 0.39009482260758 6.57824189499982 C -5.70911586799009 -1.08322087113271 6.78094626991022 C -6.62336691254449 -2.01434955736313 5.98954287283790 O -6.41597785673297 -1.89570120329357 4.57788666704425 C -7.37542408264690 -1.31069661219750 3.82676022753653 N -8.34711760245196 -0.61558262569919 4.40340009826916 C -9.44614993394811 -0.42431950782729 3.68828734044942 N -9.74996723630639 -0.96018669133226 2.53581752389398 C -8.71442678284192 -1.51115067953456 1.86062985217154 C -8.89792348490364 -2.02488767652377 0.56769266627641 C -7.81334769834742 -2.61343544912577 -0.06862341851183 C -6.59125225061519 -2.64276313991380 0.57798116323125 N -6.38125347442229 -2.17017870920865 1.80480104497395 C -7.43461400791933 -1.63525374723724 2.44365423764844 H -4.04070557233123 5.04187301622958 3.33266898335389 H -4.75704830237935 3.45620051762100 2.96614625821000 H -5.82934834415940 5.36910655897746 5.10223515719693 H -6.44403283302179 5.21679623846452 3.44995729157922 H -7.78038413349987 3.87662658300528 5.14458161320137 H -6.29038013677020 2.91054932010358 5.44885284247678 H -11.34760186111864 2.76540528390236 4.59164780566436 H -11.51180792605873 1.21119885624671 0.27702268902992 H -9.70246885903517 0.51679882817020 -1.33473582333062 H -7.36469830988514 0.51208849364128 -0.57293153299267 H -1.12908497239108 -1.16667775042259 4.78491319542280 H -2.86418662996501 -1.17566083838412 4.40226584073840 H -0.69994954248148 0.37488891311336 2.89351581145649 H -2.45590925228423 0.55320016798754 2.64558813658082 H -2.55128660394908 -1.97027478507928 2.25472256591031 H -0.76097181362471 -1.95166688660477 2.17686835199231 H -5.85499147097879 0.11959454750257 0.82965893076360 H -5.17437416364363 0.09347782616639 -3.72619786927894 H -3.12866074137720 -0.35318849848348 -5.11196480146898 H -0.99061602890106 -0.89765960276276 -3.94426434946735 H -6.47210871907072 0.47953097148643 5.55320531728976 H -6.92237706517621 0.65304183922854 7.27190557848304 H -4.68254412389526 -1.20674890498937 6.41058245681799 H -5.75169324526579 -1.37248849347296 7.83113907682681 H -7.67351225076827 -1.80442180837829 6.21630609601720 H -6.39602363099146 -3.05980479405891 6.22406847855016 H -10.22798153485133 0.12450706339662 4.18508824149725 H -9.87226909600425 -1.97530118165561 0.10736875744802 H -7.91396599561178 -3.03508057646478 -1.05624663235539 H -5.72011170693353 -3.08136986490130 0.10506248296183 N -4.68434017139108 0.97022803903670 3.98050483887224 N -5.45968420462049 0.43859208942303 3.10577142741953 H -5.18028685546436 -0.41922405559110 2.64678067069892 H -6.24035956613404 0.98418891481726 2.75521969367844 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9370 N1-C8=1.4551 N1-C24=1.4471 Mo2-N1=1.9370 Mo2-N3=1.9326 Mo2-N6=2.1648 Mo2-N11=1.9250 Mo2-N96=1.7390 N3-Mo2=1.9326 N3-C4=1.4523 N3-C52=1.4394 C4-N3=1.4523 C4-C5=1.5298 C4-H20=1.0995 C4-H21=1.1024 C5-C4=1.5298 C5-N6=1.4738 C5-H22=1.0948 C5-H23=1.0970 N6-Mo2=2.1648 N6-C5=1.4738 N6-C7=1.4708 N6-C9=1.4721 C7-N6=1.4708 C7-C8=1.5258 C7-H14=1.0952 C7-H15=1.0974 C8-N1=1.4551 C8-C7=1.5258 C8-H12=1.0997 C8-H13=1.1016 C9-N6=1.4721 C9-C10=1.5285 C9-H18=1.0948 C9-H19=1.0970 C10-C9=1.5285 C10-N11=1.4550 C10-H16=1.0978 C10-H17=1.1018 N11-Mo2=1.9250 N11-C10=1.4550 N11-C38=1.4488 H12-C8=1.0997 H13-C8=1.1016 H14-C7=1.0952 H15-C7=1.0974 H16-C10=1.0978 H17-C10=1.1018 H18-C9=1.0948 H19-C9=1.0970 H20-C4=1.0995 H21-C4=1.1024 H22-C5=1.0948 H23-C5=1.0970 C24-N1=1.4471 C24-C25=1.5440 C24-H66=1.1005 C24-H67=1.0968 C25-C24=1.5440 C25-C26=1.5276 C25-H68=1.0898 C25-H69=1.0911 C26-C25=1.5276 C26-O27=1.4315 C26-H70=1.0934 C26-H71=1.1014 O27-C26=1.4315 O27-C28=1.3449 C28-O27=1.3449 C28-N29=1.3262 C28-C37=1.4163 N29-C28=1.3262 N29-C30=1.3265 C30-N29=1.3265 C30-N31=1.3027 C30-H72=1.0830 N31-C30=1.3027 N31-C32=1.3533 C32-N31=1.3533 C32-C33=1.3990 C32-C37=1.4157 C33-C32=1.3990 C33-C34=1.3848 C33-H73=1.0781 C34-C33=1.3848 C34-C35=1.3860 C34-H74=1.0789 C35-C34=1.3860 C35-N36=1.3351 C35-H75=1.0809 N36-C35=1.3351 N36-C37=1.3540 C37-C28=1.4163 C37-C32=1.4157 C37-N36=1.3540 C38-N11=1.4488 C38-C39=1.5392 C38-H76=1.0976 C38-H77=1.0999 C39-C38=1.5392 C39-C40=1.5299 C39-H78=1.0913 C39-H79=1.0962 C40-C39=1.5299 C40-O41=1.4262 C40-H80=1.0976 C40-H81=1.0920 O41-C40=1.4262 O41-C42=1.3272 C42-O41=1.3272 C42-N43=1.3159 C42-C51=1.4313 N43-C42=1.3159 N43-C44=1.3416 C44-N43=1.3416 C44-N45=1.3011 C44-H82=1.0723 N45-C44=1.3011 N45-C46=1.3615 C46-N45=1.3615 C46-C47=1.4084 C46-C51=1.4148 C47-C46=1.4084 C47-C48=1.3729 C47-H83=1.0794 C48-C47=1.3729 C48-C49=1.4042 C48-H84=1.0781 C49-C48=1.4042 C49-N50=1.3097 C49-H85=1.0811 N50-C49=1.3097 N50-C51=1.3410 C51-C42=1.4313 C51-C46=1.4148 C51-N50=1.3410 C52-N3=1.4394 C52-C53=1.5399 C52-H86=1.0912 C52-H87=1.1011 C53-C52=1.5399 C53-C54=1.5262 C53-H88=1.0983 C53-H89=1.0901 C54-C53=1.5262 C54-O55=1.4317 C54-H90=1.0947 C54-H91=1.0953 O55-C54=1.4317 O55-C56=1.3517 C56-O55=1.3517 C56-N57=1.3266 C56-C65=1.4219 N57-C56=1.3266 N57-C58=1.3251 C58-N57=1.3251 C58-N59=1.3068 C58-H92=1.0767 N59-C58=1.3068 N59-C60=1.3534 C60-N59=1.3534 C60-C61=1.4033 C60-C65=1.4118 C61-C60=1.4033 C61-C62=1.3884 C61-H93=1.0788 C62-C61=1.3884 C62-C63=1.3829 C62-H94=1.0786 C63-C62=1.3829 C63-N64=1.3314 C63-H95=1.0839 N64-C63=1.3314 N64-C65=1.3431 C65-C56=1.4219 C65-C60=1.4118 C65-N64=1.3431 H66-C24=1.1005 H67-C24=1.0968 H68-C25=1.0898 H69-C25=1.0911 H70-C26=1.0934 H71-C26=1.1014 H72-C30=1.0830 H73-C33=1.0781 H74-C34=1.0789 H75-C35=1.0809 H76-C38=1.0976 H77-C38=1.0999 H78-C39=1.0913 H79-C39=1.0962 H80-C40=1.0976 H81-C40=1.0920 H82-C44=1.0723 H83-C47=1.0794 H84-C48=1.0781 H85-C49=1.0811 H86-C52=1.0912 H87-C52=1.1011 H88-C53=1.0983 H89-C53=1.0901 H90-C54=1.0947 H91-C54=1.0953 H92-C58=1.0767 H93-C61=1.0788 H94-C62=1.0786 H95-C63=1.0839 N96-Mo2=1.7390 N96-N97=1.2841 N97-N96=1.2841 N97-H98=1.0122 N97-H99=1.0149 H98-N97=1.0122 H99-N97=1.0149 C H Rav=1.0916 sigma=0.0086 Rmin=1.0723 Rmax=1.1024 42 C C Rav=1.4514 sigma=0.0641 Rmin=1.3729 Rmax=1.5440 24 N H Rav=1.0136 sigma=0.0013 Rmin=1.0122 Rmax=1.0149 2 N C Rav=1.3729 sigma=0.0617 Rmin=1.3011 Rmax=1.4738 27 N N Rav=1.2841 sigma=0.0000 Rmin=1.2841 Rmax=1.2841 1 O C Rav=1.3855 sigma=0.0449 Rmin=1.3272 Rmax=1.4317 6 Mo N Rav=1.9397 sigma=0.1351 Rmin=1.7390 Rmax=2.1648 5 selected bond angles (degree) -------------------- C8-N1-Mo2=120.90 C24-N1-Mo2=126.65 C24-N1-C8=111.78 N3-Mo2-N1=112.68 N6-Mo2-N1= 79.07 N6-Mo2-N3= 79.65 N11-Mo2-N1=123.75 N11-Mo2-N3=113.36 N11-Mo2-N6= 79.19 N96-Mo2-N1=102.16 N96-Mo2-N3= 97.84 N96-Mo2-N6=177.49 N96-Mo2-N11=101.77 C4-N3-Mo2=120.36 C52-N3-Mo2=123.35 C52-N3-C4=114.72 C5-C4-N3=107.28 H20-C4-N3=110.56 H20-C4-C5=109.66 H21-C4-N3=110.78 H21-C4-C5=111.30 H21-C4-H20=107.28 N6-C5-C4=108.84 H22-C5-C4=108.20 H22-C5-N6=108.45 H23-C5-C4=111.33 H23-C5-N6=111.11 H23-C5-H22=108.82 C5-N6-Mo2=108.25 C7-N6-Mo2=108.14 C7-N6-C5=110.85 C9-N6-Mo2=109.40 C9-N6-C5=110.40 C9-N6-C7=109.75 C8-C7-N6=108.91 H14-C7-N6=108.06 H14-C7-C8=108.40 H15-C7-N6=111.23 H15-C7-C8=111.25 H15-C7-H14=108.89 C7-C8-N1=108.02 H12-C8-N1=110.75 H12-C8-C7=109.55 H13-C8-N1=110.47 H13-C8-C7=110.97 H13-C8-H12=107.10 C10-C9-N6=108.38 H18-C9-N6=108.47 H18-C9-C10=108.06 H19-C9-N6=111.19 H19-C9-C10=111.73 H19-C9-H18=108.92 N11-C10-C9=106.51 H16-C10-C9=109.17 H16-C10-N11=111.10 H17-C10-C9=111.55 H17-C10-N11=111.19 H17-C10-H16=107.35 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8= 76.69 N3-Mo2-N1-C24=266.81 N6-Mo2-N1-C8= 2.90 N6-Mo2-N1-C24=193.02 N11-Mo2-N1-C8=293.92 N11-Mo2-N1-C24=124.04 N96-Mo2-N1-C8=180.66 N96-Mo2-N1-C24= 10.78 C4-N3-Mo2-N1=282.56 C4-N3-Mo2-N6=355.98 C4-N3-Mo2-N11= 69.33 C4-N3-Mo2-N96=175.82 C52-N3-Mo2-N1=117.64 C52-N3-Mo2-N6=191.07 C52-N3-Mo2-N11=264.41 C52-N3-Mo2-N96= 10.90 C5-C4-N3-Mo2= 26.17 C5-C4-N3-C52=192.32 H20-C4-N3-Mo2=145.70 H20-C4-N3-C52=311.86 H21-C4-N3-Mo2=264.50 H21-C4-N3-C52= 70.66 N6-C5-C4-N3=318.35 N6-C5-C4-H20=198.24 N6-C5-C4-H21= 79.69 H22-C5-C4-N3= 76.01 H22-C5-C4-H20=315.90 H22-C5-C4-H21=197.35 H23-C5-C4-N3=195.55 H23-C5-C4-H20= 75.44 H23-C5-C4-H21=316.89 C5-N6-Mo2-N1= 95.66 C5-N6-Mo2-N3=339.90 C5-N6-Mo2-N11=223.46 C5-N6-Mo2-N96=336.23 C7-N6-Mo2-N1=335.50 C7-N6-Mo2-N3=219.75 C7-N6-Mo2-N11=103.31 C7-N6-Mo2-N96=216.08 C9-N6-Mo2-N1=216.00 C9-N6-Mo2-N3=100.25 C9-N6-Mo2-N11=343.81 C9-N6-Mo2-N96= 96.58 Mo2-N6-C5-C4= 38.77 Mo2-N6-C5-H22=281.27 Mo2-N6-C5-H23=161.70 C7-N6-C5-C4=157.21 C7-N6-C5-H22= 39.71 C7-N6-C5-H23=280.14 C9-N6-C5-C4=279.04 C9-N6-C5-H22=161.55 C9-N6-C5-H23= 41.98 C8-C7-N6-Mo2= 40.50 C8-C7-N6-C5=281.99 C8-C7-N6-C9=159.77 H14-C7-N6-Mo2=282.94 H14-C7-N6-C5=164.43 H14-C7-N6-C9= 42.22 H15-C7-N6-Mo2=163.46 H15-C7-N6-C5= 44.95 H15-C7-N6-C9=282.74 C7-C8-N1-Mo2= 18.52 C7-C8-N1-C24=189.79 H12-C8-N1-Mo2=138.49 H12-C8-N1-C24=309.76 H13-C8-N1-Mo2=256.98 H13-C8-N1-C24= 68.25 N1-C8-C7-N6=321.60 N1-C8-C7-H14= 78.94 N1-C8-C7-H15=198.65 H12-C8-C7-N6=200.88 H12-C8-C7-H14=318.22 H12-C8-C7-H15= 77.93 H13-C8-C7-N6= 82.83 H13-C8-C7-H14=200.17 H13-C8-C7-H15=319.87 C10-C9-N6-Mo2= 36.54 C10-C9-N6-C5=155.56 C10-C9-N6-C7=278.04 H18-C9-N6-Mo2=279.46 H18-C9-N6-C5= 38.48 H18-C9-N6-C7=160.96 H19-C9-N6-Mo2=159.72 H19-C9-N6-C5=278.74 H19-C9-N6-C7= 41.22 N11-C10-C9-N6=317.16 N11-C10-C9-H18= 74.51 N11-C10-C9-H19=194.31 H16-C10-C9-N6=197.13 H16-C10-C9-H18=314.47 H16-C10-C9-H19= 74.28 H17-C10-C9-N6= 78.66 H17-C10-C9-H18=196.00 H17-C10-C9-H19=315.81 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 270 : : # atomic orbitals 269 : : # shells 155 : : # electrons 287 : : 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 -159.9915325 -0.159992E+03 0.619E-05 0.15 0.0 T 2 -159.9915325 0.416463E-09 0.886E-05 0.15 113.4 T 3 -159.9915325 -0.447812E-09 0.365E-05 0.15 275.6 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7999356 -21.7674 ... ... ... ... 138 2.0000 -0.4277316 -11.6392 139 2.0000 -0.4250950 -11.5674 140 2.0000 -0.4237773 -11.5316 141 2.0000 -0.4204206 -11.4402 142 2.0000 -0.4085598 -11.1175 143 2.0000 -0.3939697 -10.7205 144 0.9443 -0.3542977 -9.6409 (HOMO) 145 0.0556 -0.3489176 -9.4945 (LUMO) 146 0.0000 -0.3412994 -9.2872 147 -0.3140765 -8.5465 148 -0.3095742 -8.4239 149 -0.3065334 -8.3412 ... ... ... 269 1.6171650 44.0053 ------------------------------------------------------------- HL-Gap 0.0053801 Eh 0.1464 eV Fermi-level -0.3628716 Eh -9.8742 eV SCC (total) 0 d, 0 h, 0 min, 0.109 sec SCC setup ... 0 min, 0.002 sec ( 2.255%) Dispersion ... 0 min, 0.003 sec ( 2.717%) classical contributions ... 0 min, 0.000 sec ( 0.196%) integral evaluation ... 0 min, 0.013 sec ( 11.441%) iterations ... 0 min, 0.040 sec ( 36.466%) molecular gradient ... 0 min, 0.050 sec ( 45.514%) printout ... 0 min, 0.001 sec ( 1.363%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -157.941285016339 Eh :: :: total w/o Gsasa/hb -157.899570314694 Eh :: :: gradient norm 0.000447953898 Eh/a0 :: :: HOMO-LUMO gap 0.146401197058 eV :: ::.................................................:: :: SCC energy -159.991532514556 Eh :: :: -> isotropic ES 0.338053138468 Eh :: :: -> anisotropic ES -0.004509672990 Eh :: :: -> anisotropic XC 0.106689022629 Eh :: :: -> dispersion -0.161321769795 Eh :: :: -> Gsolv -0.204111048460 Eh :: :: -> Gelec -0.162396346815 Eh :: :: -> Gsasa -0.046238581516 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.041846698982 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000003 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00045 estimated CPU time 63.36 min estimated wall time 5.28 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 16.79 22.33 28.85 32.96 37.57 42.75 eigval : 46.44 51.99 56.77 64.44 68.41 73.11 eigval : 80.87 92.87 93.75 98.17 106.38 115.96 eigval : 120.22 120.97 124.76 137.26 143.08 150.65 eigval : 153.80 157.02 163.57 178.17 182.71 193.89 eigval : 195.79 197.13 207.97 211.12 217.97 225.21 eigval : 229.08 234.55 241.38 247.27 254.13 261.71 eigval : 270.98 275.55 285.50 292.64 295.05 306.22 eigval : 316.60 331.60 348.30 359.28 365.88 385.07 eigval : 387.92 389.24 393.50 403.07 408.36 423.94 eigval : 437.23 440.68 445.75 447.08 451.41 456.80 eigval : 462.79 480.84 483.22 484.53 489.85 498.11 eigval : 501.38 504.01 512.12 520.27 521.50 533.75 eigval : 543.24 547.22 556.32 562.51 571.56 582.54 eigval : 588.99 593.36 602.19 608.24 620.65 626.33 eigval : 634.53 636.94 658.64 677.62 725.81 730.28 eigval : 737.82 748.15 748.85 763.91 768.28 778.17 eigval : 782.78 792.70 793.55 795.35 809.08 827.19 eigval : 828.37 828.50 856.91 858.22 861.51 863.45 eigval : 872.93 874.73 881.39 886.12 887.03 896.30 eigval : 899.58 902.86 905.87 906.23 907.39 913.91 eigval : 921.22 934.93 943.11 952.10 976.34 981.33 eigval : 991.36 997.63 1023.31 1026.37 1034.81 1036.47 eigval : 1048.71 1053.73 1060.87 1063.67 1064.92 1065.74 eigval : 1068.81 1073.70 1076.09 1079.35 1082.71 1084.17 eigval : 1094.31 1100.89 1106.75 1107.85 1115.25 1115.82 eigval : 1124.79 1125.93 1127.89 1129.14 1130.28 1134.00 eigval : 1150.08 1153.90 1175.59 1179.80 1182.95 1186.02 eigval : 1194.75 1198.12 1202.37 1207.64 1211.01 1211.44 eigval : 1216.01 1218.20 1225.52 1227.70 1229.19 1231.15 eigval : 1239.00 1247.70 1251.12 1253.23 1258.63 1260.68 eigval : 1269.15 1269.95 1280.31 1289.75 1294.50 1301.86 eigval : 1304.97 1306.33 1313.06 1315.90 1319.10 1319.86 eigval : 1321.13 1322.98 1329.47 1331.20 1332.99 1333.16 eigval : 1333.98 1339.18 1340.83 1345.49 1346.09 1346.50 eigval : 1349.27 1350.85 1363.84 1374.33 1388.83 1391.44 eigval : 1402.40 1407.12 1411.56 1421.86 1422.52 1429.07 eigval : 1432.11 1439.32 1441.48 1445.66 1448.42 1450.14 eigval : 1451.73 1453.46 1454.93 1457.10 1462.89 1463.79 eigval : 1464.32 1474.32 1482.94 1485.53 1487.58 1509.78 eigval : 1522.62 1532.37 1538.21 1552.99 1558.55 1570.19 eigval : 1577.44 2833.19 2839.24 2841.89 2854.81 2860.17 eigval : 2863.50 2864.56 2885.88 2888.29 2902.70 2904.19 eigval : 2905.51 2906.98 2913.55 2918.22 2921.92 2923.98 eigval : 2931.14 2934.40 2942.18 2947.53 2953.82 2955.66 eigval : 2959.54 2980.59 2991.11 2992.03 2993.28 3003.00 eigval : 3004.12 3027.63 3045.55 3074.61 3076.32 3090.49 eigval : 3092.68 3092.98 3101.57 3103.72 3108.15 3109.23 eigval : 3177.23 3286.77 3357.68 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7999356 -21.7674 ... ... ... ... 132 2.0000 -0.4592457 -12.4967 133 2.0000 -0.4576252 -12.4526 134 2.0000 -0.4546565 -12.3718 135 2.0000 -0.4464798 -12.1493 136 2.0000 -0.4388339 -11.9413 137 2.0000 -0.4298871 -11.6978 138 2.0000 -0.4277317 -11.6392 139 2.0000 -0.4250948 -11.5674 140 2.0000 -0.4237775 -11.5316 141 2.0000 -0.4204207 -11.4402 142 2.0000 -0.4085599 -11.1175 143 2.0000 -0.3939696 -10.7205 144 0.9443 -0.3542978 -9.6409 (HOMO) 145 0.0556 -0.3489176 -9.4945 (LUMO) 146 0.0000 -0.3412995 -9.2872 147 -0.3140765 -8.5465 148 -0.3095743 -8.4239 149 -0.3065334 -8.3412 150 -0.3025572 -8.2330 151 -0.2904875 -7.9046 152 -0.2803061 -7.6275 153 -0.2771598 -7.5419 154 -0.2724940 -7.4149 155 -0.2387903 -6.4978 ... ... ... 269 1.6171650 44.0053 ------------------------------------------------------------- HL-Gap 0.0053802 Eh 0.1464 eV Fermi-level -0.3628716 Eh -9.8742 eV # Z covCN q C6AA α(0) 1 7 N 2.675 -0.263 26.809 7.690 2 42 Mo 5.101 0.486 364.945 39.291 3 7 N 2.677 -0.265 26.871 7.699 4 6 C 3.853 -0.001 20.561 6.449 5 6 C 3.850 -0.025 20.976 6.514 6 7 N 3.553 -0.121 23.629 7.220 7 6 C 3.855 -0.024 20.964 6.512 8 6 C 3.849 -0.002 20.582 6.453 9 6 C 3.843 -0.025 20.986 6.517 10 6 C 3.856 -0.002 20.570 6.450 11 7 N 2.678 -0.260 26.749 7.681 12 1 H 0.923 0.070 2.084 2.258 13 1 H 0.923 0.061 2.189 2.314 14 1 H 0.924 0.091 1.872 2.140 15 1 H 0.924 0.094 1.838 2.120 16 1 H 0.924 0.074 2.039 2.233 17 1 H 0.923 0.064 2.156 2.296 18 1 H 0.924 0.090 1.877 2.143 19 1 H 0.924 0.095 1.836 2.119 20 1 H 0.923 0.065 2.141 2.289 21 1 H 0.923 0.063 2.165 2.301 22 1 H 0.924 0.086 1.919 2.166 23 1 H 0.924 0.095 1.827 2.114 24 6 C 3.806 0.007 20.465 6.440 25 6 C 3.798 -0.086 22.136 6.699 26 6 C 3.689 0.048 19.952 6.393 27 8 O 1.704 -0.282 18.680 5.835 28 6 C 2.866 0.264 22.553 7.785 29 7 N 1.833 -0.403 31.427 8.307 30 6 C 2.908 0.162 24.504 8.117 31 7 N 1.838 -0.368 30.435 8.176 32 6 C 2.996 0.139 24.965 8.196 33 6 C 2.925 -0.068 29.698 8.937 34 6 C 2.912 -0.069 29.719 8.939 35 6 C 2.900 0.050 26.879 8.501 36 7 N 1.833 -0.445 32.684 8.472 37 6 C 2.961 0.179 24.165 8.063 38 6 C 3.817 0.005 20.475 6.440 39 6 C 3.798 -0.087 22.153 6.702 40 6 C 3.700 0.062 19.695 6.346 41 8 O 1.705 -0.244 18.047 5.736 42 6 C 2.860 0.263 22.585 7.790 43 7 N 1.832 -0.384 30.902 8.238 44 6 C 2.891 0.148 24.793 8.164 45 7 N 1.834 -0.390 31.070 8.260 46 6 C 2.982 0.101 25.753 8.324 47 6 C 2.923 -0.042 29.050 8.839 48 6 C 2.912 -0.039 28.961 8.825 49 6 C 2.909 0.060 26.659 8.466 50 7 N 1.836 -0.247 27.298 7.743 51 6 C 2.971 0.054 26.774 8.487 52 6 C 3.832 -0.024 20.972 6.516 53 6 C 3.799 -0.084 22.108 6.695 54 6 C 3.691 0.058 19.782 6.365 55 8 O 1.703 -0.310 19.172 5.912 56 6 C 2.871 0.304 21.856 7.664 57 7 N 1.832 -0.448 32.752 8.481 58 6 C 2.924 0.221 23.355 7.925 59 7 N 1.836 -0.437 32.446 8.441 60 6 C 3.003 0.158 24.578 8.132 61 6 C 2.927 -0.086 30.154 9.005 62 6 C 2.910 -0.074 29.843 8.958 63 6 C 2.901 0.055 26.757 8.482 64 7 N 1.836 -0.411 31.662 8.339 65 6 C 2.964 0.158 24.591 8.134 66 1 H 0.923 0.059 2.214 2.327 67 1 H 0.924 0.039 2.462 2.454 68 1 H 0.925 0.089 1.893 2.152 69 1 H 0.924 0.060 2.199 2.319 70 1 H 0.924 0.067 2.116 2.275 71 1 H 0.923 0.088 1.895 2.153 72 1 H 0.925 0.038 2.477 2.461 73 1 H 0.926 0.055 2.261 2.351 74 1 H 0.926 0.046 2.376 2.410 75 1 H 0.926 0.034 2.529 2.487 76 1 H 0.924 0.068 2.106 2.269 77 1 H 0.923 0.039 2.466 2.456 78 1 H 0.924 0.082 1.956 2.187 79 1 H 0.924 0.064 2.154 2.295 80 1 H 0.924 0.037 2.492 2.469 81 1 H 0.924 0.099 1.798 2.097 82 1 H 0.926 0.190 1.153 1.679 83 1 H 0.926 0.060 2.198 2.318 84 1 H 0.926 0.090 1.883 2.146 85 1 H 0.926 0.082 1.963 2.191 86 1 H 0.924 0.115 1.651 2.009 87 1 H 0.923 0.033 2.551 2.498 88 1 H 0.923 0.072 2.059 2.244 89 1 H 0.925 0.084 1.939 2.177 90 1 H 0.924 0.046 2.375 2.410 91 1 H 0.924 0.074 2.042 2.235 92 1 H 0.926 0.050 2.318 2.381 93 1 H 0.926 0.033 2.548 2.496 94 1 H 0.926 0.046 2.372 2.409 95 1 H 0.925 0.005 2.972 2.696 96 7 N 1.837 -0.202 26.205 7.586 97 7 N 2.738 -0.335 28.623 7.946 98 1 H 0.860 0.347 0.589 1.202 99 1 H 0.860 0.336 0.615 1.228 Mol. C6AA /au·bohr⁶ : 122830.392363 Mol. C8AA /au·bohr⁸ : 3239484.136983 Mol. α(0) /au : 548.248337 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 3.343 -- 2 Mo 1.091 24 C 1.011 8 C 0.992 2 42 Mo 7.101 -- 96 N 1.937 11 N 1.102 1 N 1.091 3 N 1.078 6 N 0.418 97 N 0.351 3 7 N 3.345 -- 2 Mo 1.078 52 C 1.013 4 C 0.989 4 6 C 3.983 -- 5 C 0.990 3 N 0.989 20 H 0.957 21 H 0.943 5 6 C 3.964 -- 4 C 0.990 6 N 0.965 23 H 0.961 22 H 0.947 6 7 N 3.462 -- 7 C 0.966 9 C 0.965 5 C 0.965 2 Mo 0.418 7 6 C 3.963 -- 8 C 0.991 6 N 0.966 15 H 0.960 14 H 0.944 8 6 C 3.980 -- 1 N 0.992 7 C 0.991 12 H 0.955 13 H 0.944 9 6 C 3.961 -- 10 C 0.990 6 N 0.965 19 H 0.960 18 H 0.947 10 6 C 3.979 -- 11 N 0.992 9 C 0.990 16 H 0.957 17 H 0.943 11 7 N 3.346 -- 2 Mo 1.102 38 C 1.006 10 C 0.992 12 1 H 0.994 -- 8 C 0.955 13 1 H 0.995 -- 8 C 0.944 14 1 H 0.991 -- 7 C 0.944 15 1 H 0.990 -- 7 C 0.960 16 1 H 0.994 -- 10 C 0.957 17 1 H 0.995 -- 10 C 0.943 18 1 H 0.991 -- 9 C 0.947 19 1 H 0.990 -- 9 C 0.960 20 1 H 0.995 -- 4 C 0.957 21 1 H 0.995 -- 4 C 0.943 22 1 H 0.992 -- 5 C 0.947 23 1 H 0.990 -- 5 C 0.961 24 6 C 3.987 -- 1 N 1.011 25 C 0.981 66 H 0.958 67 H 0.942 25 6 C 3.985 -- 26 C 1.000 24 C 0.981 69 H 0.973 68 H 0.963 26 6 C 3.916 -- 25 C 1.000 70 H 0.963 27 O 0.932 71 H 0.911 27 8 O 2.251 -- 28 C 1.098 26 C 0.932 28 6 C 3.847 -- 29 N 1.352 37 C 1.202 27 O 1.098 29 7 N 2.978 -- 28 C 1.352 30 C 1.349 30 6 C 3.944 -- 31 N 1.494 29 N 1.349 72 H 0.955 31 7 N 2.971 -- 30 C 1.494 32 C 1.238 32 6 C 3.972 -- 33 C 1.306 31 N 1.238 37 C 1.231 33 6 C 3.875 -- 34 C 1.433 32 C 1.306 73 H 0.967 34 6 C 3.955 -- 33 C 1.433 35 C 1.405 74 H 0.968 35 6 C 3.937 -- 34 C 1.405 36 N 1.398 75 H 0.956 36 7 N 2.895 -- 35 C 1.398 37 C 1.263 37 6 C 3.956 -- 36 N 1.263 32 C 1.231 28 C 1.202 38 6 C 3.985 -- 11 N 1.006 39 C 0.980 76 H 0.960 77 H 0.943 39 6 C 3.985 -- 40 C 0.995 38 C 0.980 78 H 0.970 79 H 0.939 40 6 C 3.917 -- 39 C 0.995 80 H 0.968 81 H 0.965 41 O 0.939 41 8 O 2.313 -- 42 C 1.152 40 C 0.939 42 6 C 3.912 -- 43 N 1.423 51 C 1.156 41 O 1.152 43 7 N 3.013 -- 42 C 1.423 44 C 1.297 44 6 C 3.898 -- 45 N 1.533 43 N 1.297 82 H 0.906 45 7 N 3.006 -- 44 C 1.533 46 C 1.230 46 6 C 3.975 -- 47 C 1.284 51 C 1.260 45 N 1.230 47 6 C 3.967 -- 48 C 1.534 46 C 1.284 83 H 0.966 50 N 0.101 48 6 C 3.971 -- 47 C 1.534 49 C 1.325 84 H 0.963 49 6 C 3.962 -- 50 N 1.520 48 C 1.325 85 H 0.958 50 7 N 3.039 -- 49 C 1.520 51 C 1.310 47 C 0.101 51 6 C 3.981 -- 50 N 1.310 46 C 1.260 42 C 1.156 52 6 C 3.981 -- 3 N 1.013 53 C 0.979 87 H 0.961 86 H 0.925 53 6 C 3.982 -- 54 C 1.000 52 C 0.979 89 H 0.970 88 H 0.943 54 6 C 3.919 -- 53 C 1.000 90 H 0.968 91 H 0.964 55 O 0.936 55 8 O 2.210 -- 56 C 1.085 54 C 0.936 56 6 C 3.833 -- 57 N 1.356 65 C 1.177 55 O 1.085 57 7 N 2.990 -- 56 C 1.356 58 C 1.348 58 6 C 3.923 -- 59 N 1.457 57 N 1.348 92 H 0.949 59 7 N 2.947 -- 58 C 1.457 60 C 1.235 60 6 C 3.970 -- 61 C 1.295 65 C 1.242 59 N 1.235 61 6 C 3.876 -- 62 C 1.420 60 C 1.295 93 H 0.968 62 6 C 3.943 -- 61 C 1.420 63 C 1.420 94 H 0.969 63 6 C 3.921 -- 62 C 1.420 64 N 1.393 95 H 0.965 64 7 N 2.891 -- 63 C 1.393 65 C 1.292 65 6 C 3.967 -- 64 N 1.292 60 C 1.242 56 C 1.177 66 1 H 0.996 -- 24 C 0.958 67 1 H 0.997 -- 24 C 0.942 68 1 H 0.991 -- 25 C 0.963 69 1 H 0.995 -- 25 C 0.973 70 1 H 0.995 -- 26 C 0.963 71 1 H 0.988 -- 26 C 0.911 72 1 H 0.998 -- 30 C 0.955 73 1 H 0.996 -- 33 C 0.967 74 1 H 0.997 -- 34 C 0.968 75 1 H 0.998 -- 35 C 0.956 76 1 H 0.995 -- 38 C 0.960 77 1 H 0.998 -- 38 C 0.943 78 1 H 0.993 -- 39 C 0.970 79 1 H 0.995 -- 39 C 0.939 80 1 H 0.998 -- 40 C 0.968 81 1 H 0.989 -- 40 C 0.965 82 1 H 0.963 -- 44 C 0.906 83 1 H 0.996 -- 47 C 0.966 84 1 H 0.991 -- 48 C 0.963 85 1 H 0.993 -- 49 C 0.958 86 1 H 0.986 -- 52 C 0.925 87 1 H 0.998 -- 52 C 0.961 88 1 H 0.994 -- 53 C 0.943 89 1 H 0.992 -- 53 C 0.970 90 1 H 0.996 -- 54 C 0.968 91 1 H 0.991 -- 54 C 0.964 92 1 H 0.997 -- 58 C 0.949 93 1 H 0.998 -- 61 C 0.968 94 1 H 0.997 -- 62 C 0.969 95 1 H 0.999 -- 63 C 0.965 96 7 N 3.414 -- 2 Mo 1.937 97 N 1.295 97 7 N 3.358 -- 96 N 1.295 98 H 0.813 99 H 0.808 2 Mo 0.351 98 1 H 0.878 -- 97 N 0.813 99 1 H 0.886 -- 97 N 0.808 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 9.022 3.630 7.190 full: 8.474 3.322 6.225 28.027 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -277.451 -24.601 49.082 2.502 66.062 228.369 q+dip: -264.833 -17.790 45.518 16.229 65.207 219.314 full: -270.562 -14.427 53.922 15.726 62.575 216.641 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 830.7944368 center of mass at/Å : -5.3978126 0.6895300 3.1125237 moments of inertia/u·Å² : 0.7997333E+04 0.1023353E+05 0.1419572E+05 rotational constants/cm⁻¹ : 0.2107907E-02 0.1647294E-02 0.1187515E-02 * 106 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9370012 (max) 2 42 Mo 3 7 N 1.9325773 3 7 N 4 6 C 1.4522524 4 6 C 5 6 C 1.5298160 5 6 C 6 7 N 1.4737851 6 7 N 7 6 C 1.4707571 1 7 N 8 6 C 1.4550606 7 6 C 8 6 C 1.5257788 6 7 N 9 6 C 1.4721242 9 6 C 10 6 C 1.5284828 2 42 Mo 11 7 N 1.9250181 10 6 C 11 7 N 1.4549987 8 6 C 12 1 H 1.0997180 8 6 C 13 1 H 1.1016309 7 6 C 14 1 H 1.0952034 7 6 C 15 1 H 1.0973951 10 6 C 16 1 H 1.0977850 10 6 C 17 1 H 1.1018101 9 6 C 18 1 H 1.0947723 9 6 C 19 1 H 1.0969726 4 6 C 20 1 H 1.0995063 4 6 C 21 1 H 1.1024288 5 6 C 22 1 H 1.0948218 5 6 C 23 1 H 1.0969695 1 7 N 24 6 C 1.4471437 24 6 C 25 6 C 1.5439631 25 6 C 26 6 C 1.5275924 26 6 C 27 8 O 1.4315166 27 8 O 28 6 C 1.3449200 28 6 C 29 7 N 1.3261508 29 7 N 30 6 C 1.3265104 30 6 C 31 7 N 1.3027193 31 7 N 32 6 C 1.3533171 32 6 C 33 6 C 1.3990233 33 6 C 34 6 C 1.3847941 34 6 C 35 6 C 1.3859656 35 6 C 36 7 N 1.3350647 28 6 C 37 6 C 1.4163193 32 6 C 37 6 C 1.4156983 36 7 N 37 6 C 1.3540441 11 7 N 38 6 C 1.4488043 38 6 C 39 6 C 1.5392492 39 6 C 40 6 C 1.5299455 40 6 C 41 8 O 1.4261778 41 8 O 42 6 C 1.3271960 42 6 C 43 7 N 1.3159024 43 7 N 44 6 C 1.3416443 44 6 C 45 7 N 1.3011207 45 7 N 46 6 C 1.3615018 46 6 C 47 6 C 1.4084343 47 6 C 48 6 C 1.3729339 48 6 C 49 6 C 1.4042378 49 6 C 50 7 N 1.3096725 42 6 C 51 6 C 1.4313388 46 6 C 51 6 C 1.4147827 50 7 N 51 6 C 1.3409755 3 7 N 52 6 C 1.4393693 52 6 C 53 6 C 1.5399401 53 6 C 54 6 C 1.5261636 54 6 C 55 8 O 1.4317337 55 8 O 56 6 C 1.3516504 56 6 C 57 7 N 1.3266068 57 7 N 58 6 C 1.3250812 58 6 C 59 7 N 1.3067691 59 7 N 60 6 C 1.3534342 60 6 C 61 6 C 1.4033117 61 6 C 62 6 C 1.3883773 62 6 C 63 6 C 1.3829227 63 6 C 64 7 N 1.3313613 56 6 C 65 6 C 1.4219083 60 6 C 65 6 C 1.4118216 64 7 N 65 6 C 1.3430737 24 6 C 66 1 H 1.1005025 24 6 C 67 1 H 1.0967585 25 6 C 68 1 H 1.0898475 25 6 C 69 1 H 1.0910741 26 6 C 70 1 H 1.0933688 26 6 C 71 1 H 1.1013705 30 6 C 72 1 H 1.0830272 33 6 C 73 1 H 1.0780594 34 6 C 74 1 H 1.0788772 35 6 C 75 1 H 1.0809098 38 6 C 76 1 H 1.0976180 38 6 C 77 1 H 1.0998648 39 6 C 78 1 H 1.0912544 39 6 C 79 1 H 1.0961996 40 6 C 80 1 H 1.0976319 40 6 C 81 1 H 1.0919991 44 6 C 82 1 H 1.0722522 47 6 C 83 1 H 1.0793885 48 6 C 84 1 H 1.0781053 49 6 C 85 1 H 1.0811296 52 6 C 86 1 H 1.0912220 52 6 C 87 1 H 1.1010823 53 6 C 88 1 H 1.0983070 53 6 C 89 1 H 1.0901347 54 6 C 90 1 H 1.0946674 54 6 C 91 1 H 1.0952918 58 6 C 92 1 H 1.0766999 61 6 C 93 1 H 1.0787523 62 6 C 94 1 H 1.0785678 63 6 C 95 1 H 1.0839345 2 42 Mo 96 7 N 1.7390017 96 7 N 97 7 N 1.2841160 97 7 N 98 1 H 1.0122174 (min) 97 7 N 99 1 H 1.0148973 * 7 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 42 1.0915931 1.1024288 1.0722522 6 C 6 C 24 1.4513667 1.5439631 1.3729339 1 H 7 N 2 1.0135574 1.0148973 1.0122174 6 C 7 N 27 1.3729350 1.4737851 1.3011207 7 N 7 N 1 1.2841160 1.2841160 1.2841160 6 C 8 O 6 1.3855324 1.4317337 1.3271960 7 N 42 Mo 4 1.8833996 1.9370012 1.7390017 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 16.79 22.33 28.85 32.96 37.57 42.75 eigval : 46.44 51.99 56.77 64.44 68.41 73.11 eigval : 80.87 92.87 93.75 98.17 106.38 115.96 eigval : 120.22 120.97 124.76 137.26 143.08 150.65 eigval : 153.80 157.02 163.57 178.17 182.71 193.89 eigval : 195.79 197.13 207.97 211.12 217.97 225.21 eigval : 229.08 234.55 241.38 247.27 254.13 261.71 eigval : 270.98 275.55 285.50 292.64 295.05 306.22 eigval : 316.60 331.60 348.30 359.28 365.88 385.07 eigval : 387.92 389.24 393.50 403.07 408.36 423.94 eigval : 437.23 440.68 445.75 447.08 451.41 456.80 eigval : 462.79 480.84 483.22 484.53 489.85 498.11 eigval : 501.38 504.01 512.12 520.27 521.50 533.75 eigval : 543.24 547.22 556.32 562.51 571.56 582.54 eigval : 588.99 593.36 602.19 608.24 620.65 626.33 eigval : 634.53 636.94 658.64 677.62 725.81 730.28 eigval : 737.82 748.15 748.85 763.91 768.28 778.17 eigval : 782.78 792.70 793.55 795.35 809.08 827.19 eigval : 828.37 828.50 856.91 858.22 861.51 863.45 eigval : 872.93 874.73 881.39 886.12 887.03 896.30 eigval : 899.58 902.86 905.87 906.23 907.39 913.91 eigval : 921.22 934.93 943.11 952.10 976.34 981.33 eigval : 991.36 997.63 1023.31 1026.37 1034.81 1036.47 eigval : 1048.71 1053.73 1060.87 1063.67 1064.92 1065.74 eigval : 1068.81 1073.70 1076.09 1079.35 1082.71 1084.17 eigval : 1094.31 1100.89 1106.75 1107.85 1115.25 1115.82 eigval : 1124.79 1125.93 1127.89 1129.14 1130.28 1134.00 eigval : 1150.08 1153.90 1175.59 1179.80 1182.95 1186.02 eigval : 1194.75 1198.12 1202.37 1207.64 1211.01 1211.44 eigval : 1216.01 1218.20 1225.52 1227.70 1229.19 1231.15 eigval : 1239.00 1247.70 1251.12 1253.23 1258.63 1260.68 eigval : 1269.15 1269.95 1280.31 1289.75 1294.50 1301.86 eigval : 1304.97 1306.33 1313.06 1315.90 1319.10 1319.86 eigval : 1321.13 1322.98 1329.47 1331.20 1332.99 1333.16 eigval : 1333.98 1339.18 1340.83 1345.49 1346.09 1346.50 eigval : 1349.27 1350.85 1363.84 1374.33 1388.83 1391.44 eigval : 1402.40 1407.12 1411.56 1421.86 1422.52 1429.07 eigval : 1432.11 1439.32 1441.48 1445.66 1448.42 1450.14 eigval : 1451.73 1453.46 1454.93 1457.10 1462.89 1463.79 eigval : 1464.32 1474.32 1482.94 1485.53 1487.58 1509.78 eigval : 1522.62 1532.37 1538.21 1552.99 1558.55 1570.19 eigval : 1577.44 2833.19 2839.24 2841.89 2854.81 2860.17 eigval : 2863.50 2864.56 2885.88 2888.29 2902.70 2904.19 eigval : 2905.51 2906.98 2913.55 2918.22 2921.92 2923.98 eigval : 2931.14 2934.40 2942.18 2947.53 2953.82 2955.66 eigval : 2959.54 2980.59 2991.11 2992.03 2993.28 3003.00 eigval : 3004.12 3027.63 3045.55 3074.61 3076.32 3090.49 eigval : 3092.68 3092.98 3101.57 3103.72 3108.15 3109.23 eigval : 3177.23 3286.77 3357.68 reduced masses (amu) 1: 19.11 2: 13.03 3: 22.27 4: 20.50 5: 17.66 6: 19.66 7: 13.05 8: 14.04 9: 14.08 10: 12.37 11: 13.72 12: 15.33 13: 17.10 14: 12.60 15: 13.85 16: 15.61 17: 12.05 18: 16.12 19: 16.68 20: 15.51 21: 12.95 22: 11.14 23: 13.47 24: 12.93 25: 11.98 26: 13.64 27: 11.65 28: 15.50 29: 13.27 30: 14.41 31: 12.82 32: 11.72 33: 11.73 34: 12.19 35: 13.73 36: 12.95 37: 11.81 38: 12.28 39: 15.06 40: 12.59 41: 12.97 42: 12.53 43: 12.22 44: 18.52 45: 11.50 46: 14.78 47: 13.11 48: 14.80 49: 10.12 50: 13.26 51: 17.95 52: 15.73 53: 19.32 54: 24.66 55: 11.12 56: 10.53 57: 7.12 58: 11.97 59: 13.19 60: 10.67 61: 10.76 62: 10.54 63: 10.49 64: 11.10 65: 11.12 66: 11.22 67: 10.70 68: 10.63 69: 13.15 70: 14.56 71: 10.65 72: 10.18 73: 11.57 74: 11.21 75: 11.45 76: 12.14 77: 17.77 78: 12.05 79: 13.02 80: 14.48 81: 10.75 82: 12.02 83: 12.25 84: 13.11 85: 14.72 86: 14.33 87: 11.48 88: 11.60 89: 8.64 90: 11.88 91: 9.64 92: 10.43 93: 10.24 94: 10.77 95: 11.91 96: 11.18 97: 11.42 98: 11.50 99: 11.46 100: 33.21 101: 12.02 102: 12.08 103: 9.98 104: 11.20 105: 10.04 106: 12.12 107: 4.50 108: 4.03 109: 4.58 110: 5.62 111: 4.93 112: 4.10 113: 7.84 114: 11.58 115: 11.75 116: 11.70 117: 4.97 118: 4.16 119: 5.45 120: 5.16 121: 5.06 122: 3.63 123: 8.12 124: 4.48 125: 4.64 126: 10.21 127: 7.15 128: 9.01 129: 9.86 130: 8.10 131: 5.74 132: 3.75 133: 3.61 134: 8.96 135: 9.27 136: 9.16 137: 8.49 138: 8.51 139: 11.96 140: 7.12 141: 7.90 142: 7.82 143: 8.05 144: 9.24 145: 7.97 146: 4.71 147: 9.64 148: 7.64 149: 8.23 150: 8.88 151: 8.80 152: 7.12 153: 8.68 154: 9.73 155: 8.95 156: 8.06 157: 6.96 158: 8.77 159: 9.16 160: 9.72 161: 8.83 162: 8.43 163: 7.86 164: 6.38 165: 6.48 166: 4.68 167: 4.98 168: 7.29 169: 7.38 170: 8.59 171: 4.25 172: 5.08 173: 5.49 174: 7.57 175: 9.23 176: 5.50 177: 5.26 178: 5.56 179: 4.68 180: 5.98 181: 6.24 182: 6.33 183: 6.28 184: 6.04 185: 6.53 186: 4.76 187: 3.24 188: 3.48 189: 5.26 190: 3.15 191: 5.74 192: 4.96 193: 4.18 194: 3.71 195: 6.29 196: 10.72 197: 3.91 198: 5.93 199: 7.74 200: 9.46 201: 3.80 202: 4.48 203: 6.59 204: 5.62 205: 3.75 206: 6.33 207: 5.44 208: 7.88 209: 8.50 210: 4.94 211: 10.77 212: 3.75 213: 4.08 214: 6.91 215: 4.64 216: 5.80 217: 7.25 218: 5.13 219: 9.78 220: 10.95 221: 11.41 222: 6.11 223: 3.86 224: 9.66 225: 9.75 226: 7.40 227: 3.40 228: 3.72 229: 4.98 230: 1.98 231: 3.00 232: 8.10 233: 2.13 234: 2.57 235: 2.10 236: 2.22 237: 2.02 238: 10.72 239: 9.94 240: 11.94 241: 3.71 242: 11.86 243: 1.89 244: 1.88 245: 1.88 246: 11.62 247: 11.15 248: 11.70 249: 12.80 250: 13.08 251: 12.23 252: 12.09 253: 12.15 254: 1.85 255: 1.81 256: 1.88 257: 1.72 258: 1.70 259: 1.77 260: 1.76 261: 1.53 262: 1.57 263: 1.69 264: 1.72 265: 1.66 266: 1.62 267: 1.67 268: 1.75 269: 1.75 270: 1.75 271: 1.72 272: 1.75 273: 1.75 274: 1.72 275: 1.72 276: 1.73 277: 1.73 278: 1.74 279: 1.77 280: 1.73 281: 1.81 282: 1.78 283: 1.68 284: 1.78 285: 1.78 286: 1.81 287: 1.78 288: 1.78 289: 1.81 290: 1.83 291: 1.89 292: 1.79 293: 1.87 294: 1.89 295: 1.86 296: 1.48 297: 2.13 IR intensities (km·mol⁻¹) 1: 7.89 2: 18.78 3: 1.21 4: 3.91 5: 17.77 6: 0.48 7: 6.46 8: 8.61 9: 14.56 10: 3.56 11: 18.97 12: 31.23 13: 65.71 14: 25.21 15: 39.65 16: 21.54 17: 3.70 18: 36.13 19: 0.07 20: 7.40 21: 26.59 22: 45.36 23: 22.60 24: 20.98 25: 27.95 26: 6.57 27: 9.33 28: 6.09 29: 12.43 30: 0.44 31: 16.04 32: 11.11 33: 20.04 34: 14.27 35: 5.03 36: 2.23 37: 2.10 38: 6.41 39: 42.81 40: 4.90 41: 5.65 42: 4.92 43: 25.14 44: 16.49 45: 20.40 46: 3.28 47: 2.16 48: 5.77 49: 20.40 50: 46.46 51: 5.92 52: 5.98 53: 1.74 54: 39.63 55:116.54 56: 5.69 57:121.72 58: 3.80 59: 3.20 60: 3.88 61: 18.45 62: 16.85 63: 39.11 64: 48.99 65: 26.74 66: 22.35 67: 7.94 68: 41.69 69: 8.13 70: 20.09 71: 39.04 72: 48.25 73: 1.86 74: 23.78 75: 5.39 76: 20.89 77: 30.18 78: 32.09 79: 5.88 80: 12.85 81: 7.62 82: 14.77 83: 11.73 84: 3.97 85: 67.02 86: 31.51 87: 47.50 88: 5.95 89: 74.93 90: 11.33 91: 56.91 92: 24.84 93: 11.90 94: 11.38 95: 17.97 96: 8.19 97: 54.61 98: 32.41 99: 26.70 100: 80.39 101: 28.68 102: 32.96 103:713.47 104:170.31 105:248.37 106: 5.12 107: 85.50 108: 19.62 109: 82.30 110: 61.20 111:125.54 112: 14.68 113: 22.69 114: 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206: 7.94 207:458.37 208:438.17 209: 72.10 210: 1.10 211:117.66 212: 22.63 213: 19.15 214:292.40 215: 34.15 216:184.74 217:509.19 218: 26.81 219:423.75 220:185.82 221:137.02 222:153.66 223: 5.48 224:493.44 225:403.86 226:383.98 227:224.94 228:108.15 229:277.62 230: 44.97 231: 80.36 232: 5.32 233: 3.03 234:124.28 235: 15.72 236: 13.10 237: 31.95 238:190.20 239: 94.24 240: 54.26 241: 10.93 242:****** 243: 9.00 244: 6.47 245: 0.96 246:857.11 247:245.05 248:193.02 249:612.80 250:413.43 251:153.86 252:598.70 253:134.04 254: 31.29 255: 31.02 256: 21.99 257: 6.72 258: 89.79 259: 47.81 260: 39.07 261: 18.45 262: 73.72 263:122.04 264: 40.59 265: 79.27 266: 22.36 267: 77.65 268: 16.92 269: 7.11 270: 60.72 271:206.22 272:129.14 273: 75.21 274: 20.51 275: 20.69 276: 7.41 277:177.46 278: 25.17 279:123.20 280:225.20 281: 26.53 282: 6.76 283:105.80 284: 40.06 285:334.44 286: 23.25 287: 55.36 288:122.44 289: 41.18 290: 12.49 291: 72.52 292:322.78 293: 51.87 294: 31.15 295: 9.42 296:900.69 297:110.63 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 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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 291 : : # 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 16.79 -2.08147 ( 1.26%) -1.37975 ( 98.74%) -1.38856 2 22.33 -1.91274 ( 3.83%) -1.29533 ( 96.17%) -1.31895 3 28.85 -1.76106 ( 9.98%) -1.21939 ( 90.02%) -1.27347 4 32.96 -1.68240 ( 15.88%) -1.17999 ( 84.12%) -1.25979 5 37.57 -1.60495 ( 24.18%) -1.14117 ( 75.82%) -1.25332 6 42.75 -1.52874 ( 34.83%) -1.10295 ( 65.17%) -1.25124 7 46.44 -1.47981 ( 42.68%) -1.07839 ( 57.32%) -1.24970 8 51.99 -1.41326 ( 53.90%) -1.04496 ( 46.10%) -1.24348 9 56.77 -1.36146 ( 62.43%) -1.01892 ( 37.57%) -1.23279 10 64.44 -1.28696 ( 73.39%) -0.98140 ( 26.61%) -1.20566 11 68.41 -1.25183 ( 77.80%) -0.96368 ( 22.20%) -1.18785 12 73.11 -1.21286 ( 82.05%) -0.94401 ( 17.95%) -1.16459 13 80.87 -1.15375 ( 87.25%) -0.91411 ( 12.75%) -1.12319 14 92.87 -1.07292 ( 92.25%) -0.87311 ( 7.75%) -1.05744 15 93.75 -1.06745 ( 92.51%) -0.87032 ( 7.49%) -1.05270 16 98.17 -1.04062 ( 93.70%) -0.85667 ( 6.30%) -1.02902 17 106.38 -0.99398 ( 95.35%) -0.83287 ( 4.65%) -0.98649 18 115.96 -0.94413 ( 96.66%) -0.80734 ( 3.34%) -0.93956 19 120.22 -0.92330 ( 97.10%) -0.79664 ( 2.90%) -0.91962 20 120.97 -0.91972 ( 97.16%) -0.79480 ( 2.84%) -0.91618 21 124.76 -0.90196 ( 97.49%) -0.78566 ( 2.51%) -0.89904 22 137.26 -0.84728 ( 98.27%) -0.75740 ( 1.73%) -0.84572 23 143.08 -0.82357 ( 98.53%) -0.74508 ( 1.47%) -0.82241 24 150.65 -0.79427 ( 98.80%) -0.72981 ( 1.20%) -0.79349 25 153.80 -0.78254 ( 98.90%) -0.72368 ( 1.10%) -0.78189 26 157.02 -0.77084 ( 98.98%) -0.71755 ( 1.02%) -0.77030 27 163.57 -0.74778 ( 99.13%) -0.70543 ( 0.87%) -0.74742 28 178.17 -0.69990 ( 99.38%) -0.68011 ( 0.62%) -0.69978 29 182.71 -0.68591 ( 99.44%) -0.67266 ( 0.56%) -0.68584 30 193.89 -0.65303 ( 99.56%) -0.65505 ( 0.44%) -0.65304 31 195.79 -0.64768 ( 99.58%) -0.65218 ( 0.42%) -0.64770 32 197.13 -0.64392 ( 99.59%) -0.65015 ( 0.41%) -0.64395 33 207.97 -0.61462 ( 99.67%) -0.63430 ( 0.33%) -0.61469 34 211.12 -0.60643 ( 99.69%) -0.62984 ( 0.31%) -0.60650 35 217.97 -0.58912 ( 99.72%) -0.62039 ( 0.28%) -0.58921 36 225.21 -0.57150 ( 99.76%) -0.61070 ( 0.24%) -0.57159 37 229.08 -0.56235 ( 99.77%) -0.60565 ( 0.23%) -0.56245 38 234.55 -0.54975 ( 99.79%) -0.59867 ( 0.21%) -0.54985 39 241.38 -0.53448 ( 99.82%) -0.59015 ( 0.18%) -0.53458 40 247.27 -0.52176 ( 99.83%) -0.58302 ( 0.17%) -0.52186 41 254.13 -0.50737 ( 99.85%) -0.57491 ( 0.15%) -0.50747 42 261.71 -0.49206 ( 99.87%) -0.56621 ( 0.13%) -0.49215 43 270.98 -0.47405 ( 99.88%) -0.55590 ( 0.12%) -0.47414 44 275.55 -0.46545 ( 99.89%) -0.55094 ( 0.11%) -0.46555 45 285.50 -0.44736 ( 99.91%) -0.54043 ( 0.09%) -0.44745 46 292.64 -0.43490 ( 99.91%) -0.53312 ( 0.09%) -0.43498 47 295.05 -0.43077 ( 99.92%) -0.53068 ( 0.08%) -0.43085 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.282E+21 29021.394 182.652 178.689 ROT 0.823E+08 888.752 2.981 39.201 INT 0.232E+29 29910.146 185.633 217.890 TR 0.232E+29 1481.254 4.968 46.008 TOT 31391.4003 190.6010 263.8984 1104.1509 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.500254E-01 0.826517E+00 0.125387E+00 0.701130E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -157.240154706405 Eh :: ::.................................................:: :: total energy -157.941285015598 Eh :: :: zero point energy 0.776491570507 Eh :: :: G(RRHO) w/o ZPVE -0.075361261313 Eh :: :: G(RRHO) contrib. 0.701130309193 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -157.941285015598 Eh | | TOTAL ENTHALPY -157.114768064495 Eh | | TOTAL FREE ENERGY -157.240154706405 Eh | | GRADIENT NORM 0.000448897720 Eh/α | | HOMO-LUMO GAP 0.146401782652 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:35:46.397 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 40.919 sec * cpu-time: 0 d, 0 h, 8 min, 1.705 sec * ratio c/w: 11.772 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.339 sec * cpu-time: 0 d, 0 h, 0 min, 4.057 sec * ratio c/w: 11.984 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 14.271 sec * cpu-time: 0 d, 0 h, 2 min, 51.151 sec * ratio c/w: 11.993 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 25.951 sec * cpu-time: 0 d, 0 h, 5 min, 3.835 sec * ratio c/w: 11.708 speedup