----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 09:45:18.839 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 2 --ohess -- orca.xyz hostname : node069 coordinate file : orca.xyz omp threads : 8 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 275 : : # atomic orbitals 274 : : # shells 156 : : # electrons 294 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? true : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -165.2272070 -0.165227E+03 0.594E-05 0.04 0.0 T 2 -165.2272069 0.158896E-07 0.441E-04 0.04 22.9 T 3 -165.2272070 -0.141907E-07 0.158E-04 0.04 63.9 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7739883 -21.0613 ... ... ... ... 142 2.0000 -0.3909147 -10.6373 143 2.0000 -0.3887288 -10.5779 144 2.0000 -0.3818509 -10.3907 145 2.0000 -0.3767336 -10.2514 146 2.0000 -0.3670267 -9.9873 147 0.9997 -0.3255038 -8.8574 148 0.6354 -0.3182479 -8.6600 (HOMO) 149 0.2681 -0.3167660 -8.6196 (LUMO) 150 0.0968 -0.3155983 -8.5879 151 -0.2887105 -7.8562 152 -0.2779467 -7.5633 153 -0.2738921 -7.4530 ... ... ... 274 1.7821345 48.4943 ------------------------------------------------------------- HL-Gap 0.0014819 Eh 0.0403 eV Fermi-level -0.3319928 Eh -9.0340 eV transition dipole moment (au) for excitation: 147 148 X Y Z 1.6556 0.8237 2.4078 total (au/Debye): 3.036 7.717 dE (eV) : 0.197 oscillator strength : 0.63054E-01 SCC (total) 0 d, 0 h, 0 min, 0.171 sec SCC setup ... 0 min, 0.003 sec ( 1.559%) Dispersion ... 0 min, 0.002 sec ( 1.145%) classical contributions ... 0 min, 0.000 sec ( 0.171%) integral evaluation ... 0 min, 0.013 sec ( 7.478%) iterations ... 0 min, 0.073 sec ( 42.410%) molecular gradient ... 0 min, 0.041 sec ( 24.026%) printout ... 0 min, 0.040 sec ( 23.182%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -163.252645447880 Eh :: :: total w/o Gsasa/hb -163.211802803757 Eh :: :: gradient norm 0.090937966152 Eh/a0 :: :: HOMO-LUMO gap 0.040325530254 eV :: ::.................................................:: :: SCC energy -165.227206954413 Eh :: :: -> isotropic ES 0.303871345377 Eh :: :: -> anisotropic ES 0.005733235183 Eh :: :: -> anisotropic XC 0.091730944024 Eh :: :: -> dispersion -0.157480107213 Eh :: :: -> Gsolv -0.088124946770 Eh :: :: -> Gelec -0.047282302647 Eh :: :: -> Gsasa -0.045366523995 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.962767406439 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 294 : : ANC micro-cycles 20 : : degrees of freedom 288 : :.................................................: : 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 9.9079671088613055E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010111 0.010184 0.010286 0.010330 0.010494 0.010555 0.010643 0.010757 0.010808 0.011023 0.011095 Highest eigenvalues 2.116144 2.127584 2.130545 2.175160 2.300396 2.313731 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -165.2272070 -0.165227E+03 0.464E-05 0.04 0.0 T 2 -165.2272069 0.199172E-07 0.586E-04 0.04 17.2 T 3 -165.2272070 -0.196343E-07 0.554E-05 0.04 182.2 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.046 sec * total energy : -163.2526454 Eh change -0.1647635E-08 Eh gradient norm : 0.0909369 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3709338 α lambda -0.1980906E-01 maximum displ.: 0.0867164 α in ANC's #60, #150, #23, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -165.3069340 -0.165307E+03 0.691E-01 0.05 0.0 T 2 -165.1730112 0.133923E+00 0.212E+00 0.62 1.0 T 3 -165.3041216 -0.131110E+00 0.840E-01 0.34 1.0 T 4 -165.3127495 -0.862791E-02 0.623E-01 0.20 1.0 T 5 -165.3336955 -0.209460E-01 0.174E-01 0.03 1.0 T 6 -165.3344346 -0.739095E-03 0.102E-01 0.02 1.0 T 7 -165.3214405 0.129940E-01 0.471E-01 0.01 1.0 T 8 -165.3335380 -0.120975E-01 0.198E-01 0.06 1.0 T 9 -165.3353046 -0.176657E-02 0.663E-02 0.04 1.0 T 10 -165.3355542 -0.249655E-03 0.569E-02 0.04 1.0 T 11 -165.3356662 -0.112013E-03 0.416E-02 0.04 1.0 T 12 -165.3357477 -0.814545E-04 0.173E-02 0.04 1.0 T 13 -165.3357656 -0.178808E-04 0.200E-03 0.03 5.1 T 14 -165.3357656 -0.295066E-08 0.158E-03 0.04 6.4 T 15 -165.3357656 0.939602E-08 0.208E-03 0.03 4.9 T 16 -165.3357658 -0.270164E-06 0.313E-04 0.03 32.2 T 17 -165.3357658 0.339334E-07 0.802E-04 0.04 12.6 T SCC iter. ... 0 min, 0.392 sec gradient ... 0 min, 0.041 sec * total energy : -163.2662674 Eh change -0.1362195E-01 Eh gradient norm : 0.0364237 Eh/α predicted -0.1126964E-01 ( -17.27%) displ. norm : 0.4099226 α lambda -0.6450640E-02 maximum displ.: 0.1450316 α in ANC's #23, #19, #36, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -165.3533126 -0.165353E+03 0.809E-01 0.06 0.0 T 2 -165.1502560 0.203057E+00 0.260E+00 0.65 1.0 T 3 -165.3544987 -0.204243E+00 0.904E-01 0.36 1.0 T 4 -165.3646062 -0.101076E-01 0.686E-01 0.20 1.0 T 5 -165.3858692 -0.212630E-01 0.286E-01 0.06 1.0 T 6 -165.3884434 -0.257419E-02 0.237E-01 0.05 1.0 T 7 -165.3861493 0.229411E-02 0.295E-01 0.01 1.0 T 8 -165.3909347 -0.478540E-02 0.886E-02 0.04 1.0 T 9 -165.3912964 -0.361657E-03 0.269E-02 0.03 1.0 T 10 -165.3913548 -0.583962E-04 0.153E-02 0.03 1.0 T 11 -165.3913616 -0.684105E-05 0.102E-02 0.03 1.0 T 12 -165.3913635 -0.188429E-05 0.833E-03 0.03 1.2 T 13 -165.3913670 -0.347810E-05 0.299E-03 0.03 3.4 T 14 -165.3913673 -0.290282E-06 0.199E-03 0.03 5.1 T 15 -165.3913676 -0.329263E-06 0.395E-04 0.03 25.5 T 16 -165.3913676 0.518872E-08 0.447E-04 0.03 22.6 T SCC iter. ... 0 min, 0.371 sec gradient ... 0 min, 0.044 sec * total energy : -163.2704143 Eh change -0.4146862E-02 Eh gradient norm : 0.0146573 Eh/α predicted -0.3771033E-02 ( -9.06%) displ. norm : 0.4071393 α lambda -0.2214830E-02 maximum displ.: 0.1638424 α in ANC's #23, #19, #11, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -165.3756598 -0.165376E+03 0.659E-01 0.05 0.0 T 2 -165.2530170 0.122643E+00 0.214E+00 0.60 1.0 T 3 -165.3630140 -0.109997E+00 0.865E-01 0.32 1.0 T 4 -165.3761212 -0.131072E-01 0.655E-01 0.16 1.0 T 5 -165.3977845 -0.216633E-01 0.238E-01 0.05 1.0 T 6 -165.4002601 -0.247563E-02 0.967E-02 0.03 1.0 T 7 -165.3963296 0.393058E-02 0.280E-01 0.01 1.0 T 8 -165.4007875 -0.445792E-02 0.363E-02 0.02 1.0 T 9 -165.4009299 -0.142417E-03 0.309E-02 0.03 1.0 T 10 -165.4009359 -0.603533E-05 0.268E-02 0.03 1.0 T 11 -165.4009771 -0.412223E-04 0.599E-03 0.02 1.7 T 12 -165.4009796 -0.250267E-05 0.876E-04 0.02 11.5 T 13 -165.4009797 -0.539537E-07 0.451E-04 0.02 22.4 T 14 -165.4009796 0.600680E-07 0.112E-03 0.02 9.0 T 15 -165.4009797 -0.619961E-07 0.309E-04 0.02 32.7 T SCC iter. ... 0 min, 0.276 sec gradient ... 0 min, 0.045 sec * total energy : -163.2721437 Eh change -0.1729395E-02 Eh gradient norm : 0.0109269 Eh/α predicted -0.1290996E-02 ( -25.35%) displ. norm : 0.5823816 α lambda -0.2176065E-02 maximum displ.: 0.2299763 α in ANC's #19, #23, #11, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -165.3697256 -0.165370E+03 0.725E-01 0.06 0.0 T 2 -165.2271108 0.142615E+00 0.234E+00 0.64 1.0 T 3 -165.3552692 -0.128158E+00 0.923E-01 0.34 1.0 T 4 -165.3708442 -0.155750E-01 0.698E-01 0.16 1.0 T 5 -165.3977950 -0.269509E-01 0.161E-01 0.03 1.0 T 6 -165.3980354 -0.240372E-03 0.870E-02 0.01 1.0 T 7 -165.3901871 0.784834E-02 0.384E-01 0.02 1.0 T 8 -165.3988344 -0.864733E-02 0.443E-02 0.02 1.0 T 9 -165.3989920 -0.157661E-03 0.386E-02 0.02 1.0 T 10 -165.3990138 -0.217509E-04 0.324E-02 0.02 1.0 T 11 -165.3990639 -0.501188E-04 0.125E-02 0.02 1.0 T 12 -165.3990728 -0.884100E-05 0.332E-03 0.02 3.0 T 13 -165.3990716 0.118165E-05 0.528E-03 0.02 1.9 T 14 -165.3990732 -0.163829E-05 0.929E-04 0.02 10.9 T 15 -165.3990733 -0.771544E-07 0.940E-04 0.02 10.7 T 16 -165.3990733 -0.558760E-07 0.253E-04 0.02 40.0 T SCC iter. ... 0 min, 0.410 sec gradient ... 0 min, 0.057 sec * total energy : -163.2738478 Eh change -0.1704120E-02 Eh gradient norm : 0.0106840 Eh/α predicted -0.1457071E-02 ( -14.50%) displ. norm : 0.6292331 α lambda -0.1741958E-02 maximum displ.: 0.2402085 α in ANC's #11, #19, #23, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -165.3744676 -0.165374E+03 0.581E-01 0.06 0.0 T 2 -165.2626412 0.111826E+00 0.201E+00 0.57 1.0 T 3 -165.3510101 -0.883689E-01 0.866E-01 0.26 1.0 T 4 -165.3720037 -0.209936E-01 0.585E-01 0.11 1.0 T 5 -165.3917573 -0.197536E-01 0.118E-01 0.01 1.0 T 6 -165.3740051 0.177522E-01 0.564E-01 0.02 1.0 T 7 -165.3925776 -0.185724E-01 0.114E-01 0.02 1.0 T 8 -165.3929426 -0.365064E-03 0.810E-02 0.02 1.0 T 9 -165.3932678 -0.325135E-03 0.237E-02 0.01 1.0 T 10 -165.3933006 -0.328476E-04 0.170E-02 0.01 1.0 T 11 -165.3933045 -0.390171E-05 0.134E-02 0.01 1.0 T 12 -165.3933144 -0.983992E-05 0.235E-03 0.01 4.3 T 13 -165.3933116 0.277615E-05 0.714E-03 0.01 1.4 T 14 -165.3933146 -0.302095E-05 0.173E-03 0.01 5.8 T 15 -165.3933147 -0.844787E-07 0.148E-03 0.01 6.8 T 16 -165.3933148 -0.103276E-06 0.566E-04 0.01 17.8 T 17 -165.3933148 -0.162079E-07 0.797E-05 0.01 126.7 T SCC iter. ... 0 min, 0.543 sec gradient ... 0 min, 0.043 sec * total energy : -163.2752624 Eh change -0.1414640E-02 Eh gradient norm : 0.0122139 Eh/α predicted -0.1215842E-02 ( -14.05%) displ. norm : 0.6640209 α lambda -0.1608879E-02 maximum displ.: 0.2707770 α in ANC's #11, #12, #9, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -165.3781871 -0.165378E+03 0.469E-01 0.06 0.0 T 2 -165.2854005 0.927866E-01 0.176E+00 0.50 1.0 T 3 -165.3511585 -0.657580E-01 0.805E-01 0.19 1.0 T 4 -165.3789553 -0.277968E-01 0.401E-01 0.06 1.0 T 5 -165.3878107 -0.885539E-02 0.126E-01 0.01 1.0 T 6 -165.3733426 0.144681E-01 0.534E-01 0.04 1.0 T 7 -165.3890559 -0.157132E-01 0.145E-01 0.02 1.0 T 8 -165.3889357 0.120125E-03 0.146E-01 0.02 1.0 T 9 -165.3901225 -0.118675E-02 0.234E-02 0.01 1.0 T 10 -165.3901555 -0.330337E-04 0.104E-02 0.01 1.0 T 11 -165.3901565 -0.101396E-05 0.107E-02 0.01 1.0 T 12 -165.3901568 -0.294424E-06 0.114E-02 0.01 1.0 T 13 -165.3901646 -0.778603E-05 0.131E-03 0.01 7.7 T 14 -165.3901645 0.115495E-06 0.193E-03 0.01 5.2 T 15 -165.3901646 -0.107526E-06 0.155E-03 0.01 6.5 T 16 -165.3901646 0.395147E-09 0.144E-03 0.01 7.0 T 17 -165.3901647 -0.123953E-06 0.242E-04 0.01 41.8 T 18 -165.3901647 0.305184E-08 0.305E-04 0.01 33.1 T SCC iter. ... 0 min, 0.675 sec gradient ... 0 min, 0.049 sec * total energy : -163.2766187 Eh change -0.1356257E-02 Eh gradient norm : 0.0126466 Eh/α predicted -0.1159150E-02 ( -14.53%) displ. norm : 0.6844719 α lambda -0.1644620E-02 maximum displ.: 0.2812712 α in ANC's #11, #9, #12, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -165.3882336 -0.165388E+03 0.260E-01 0.03 0.0 T 2 -165.3269112 0.613224E-01 0.126E+00 0.34 1.0 T 3 -165.3770438 -0.501326E-01 0.471E-01 0.07 1.0 T 4 -165.3850974 -0.805366E-02 0.332E-01 0.04 1.0 T 5 -165.3744665 0.106310E-01 0.521E-01 0.03 1.0 T 6 -165.3804409 -0.597439E-02 0.354E-01 0.06 1.0 T 7 -165.3912120 -0.107711E-01 0.613E-02 0.01 1.0 T 8 -165.3913996 -0.187580E-03 0.244E-02 0.00 1.0 T 9 -165.3914418 -0.422561E-04 0.122E-02 0.00 1.0 T 10 -165.3914515 -0.967072E-05 0.443E-03 0.00 2.3 T 11 -165.3914516 -0.143165E-06 0.402E-03 0.00 2.5 T 12 -165.3914525 -0.838186E-06 0.115E-03 0.00 8.8 T 13 -165.3914526 -0.889779E-07 0.532E-04 0.00 19.0 T 14 -165.3914525 0.605076E-07 0.108E-03 0.00 9.4 T 15 -165.3914525 -0.458136E-07 0.718E-04 0.00 14.1 T SCC iter. ... 0 min, 0.210 sec gradient ... 0 min, 0.042 sec * total energy : -163.2779996 Eh change -0.1380893E-02 Eh gradient norm : 0.0113056 Eh/α predicted -0.1207599E-02 ( -12.55%) displ. norm : 0.7088665 α lambda -0.1655708E-02 maximum displ.: 0.2813177 α in ANC's #11, #9, #12, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -165.3909656 -0.165391E+03 0.270E-01 0.03 0.0 T 2 -165.3261030 0.648626E-01 0.130E+00 0.35 1.0 T 3 -165.3765777 -0.504746E-01 0.521E-01 0.08 1.0 T 4 -165.3879614 -0.113837E-01 0.341E-01 0.05 1.0 T 5 -165.3794231 0.853833E-02 0.494E-01 0.04 1.0 T 6 -165.3855068 -0.608371E-02 0.295E-01 0.05 1.0 T 7 -165.3943656 -0.885887E-02 0.568E-02 0.00 1.0 T 8 -165.3945508 -0.185181E-03 0.213E-02 0.00 1.0 T 9 -165.3945825 -0.316632E-04 0.134E-02 0.00 1.0 T 10 -165.3945924 -0.988035E-05 0.226E-03 0.00 4.5 T 11 -165.3945926 -0.283417E-06 0.217E-03 0.00 4.7 T 12 -165.3945926 -0.185534E-08 0.120E-03 0.00 8.4 T 13 -165.3945927 -0.915834E-07 0.584E-04 0.00 17.3 T 14 -165.3945927 0.610140E-08 0.625E-04 0.00 16.2 T SCC iter. ... 0 min, 0.214 sec gradient ... 0 min, 0.045 sec * total energy : -163.2793446 Eh change -0.1345080E-02 Eh gradient norm : 0.0129686 Eh/α predicted -0.1243852E-02 ( -7.53%) displ. norm : 0.7173380 α lambda -0.1696073E-02 maximum displ.: 0.2876761 α in ANC's #9, #11, #2, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -165.3987914 -0.165399E+03 0.217E-01 0.02 0.0 T 2 -165.3460591 0.527324E-01 0.112E+00 0.17 1.0 T 3 -165.3931618 -0.471027E-01 0.261E-01 0.05 1.0 T 4 -165.3916372 0.152455E-02 0.405E-01 0.05 1.0 T 5 -165.3977370 -0.609980E-02 0.271E-01 0.03 1.0 T 6 -165.3934388 0.429822E-02 0.367E-01 0.04 1.0 T 7 -165.4015431 -0.810432E-02 0.852E-02 0.01 1.0 T 8 -165.4019360 -0.392901E-03 0.262E-02 0.00 1.0 T 9 -165.4019564 -0.203594E-04 0.173E-02 0.00 1.0 T 10 -165.4019693 -0.129279E-04 0.749E-03 0.00 1.3 T 11 -165.4019716 -0.230394E-05 0.376E-03 0.00 2.7 T 12 -165.4019724 -0.793534E-06 0.196E-03 0.00 5.2 T 13 -165.4019727 -0.256412E-06 0.115E-03 0.00 8.8 T 14 -165.4019727 -0.609057E-07 0.846E-04 0.00 11.9 T 15 -165.4019727 0.159076E-07 0.996E-04 0.00 10.1 T SCC iter. ... 0 min, 0.369 sec gradient ... 0 min, 0.042 sec * total energy : -163.2807105 Eh change -0.1365866E-02 Eh gradient norm : 0.0144323 Eh/α predicted -0.1284446E-02 ( -5.96%) displ. norm : 0.7212835 α lambda -0.1684230E-02 maximum displ.: 0.3037327 α in ANC's #9, #2, #11, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -165.3946185 -0.165395E+03 0.367E-01 0.02 0.0 T 2 -165.3074611 0.871574E-01 0.157E+00 0.35 1.0 T 3 -165.3894317 -0.819706E-01 0.482E-01 0.03 1.0 T 4 -165.3999308 -0.104991E-01 0.192E-01 0.01 1.0 T 5 -165.3972026 0.272824E-02 0.318E-01 0.03 1.0 T 6 -165.3917402 0.546238E-02 0.443E-01 0.03 1.0 T 7 -165.4000702 -0.832998E-02 0.222E-01 0.04 1.0 T 8 -165.4029279 -0.285773E-02 0.817E-02 0.01 1.0 T 9 -165.4035340 -0.606084E-03 0.258E-02 0.01 1.0 T 10 -165.4035926 -0.586242E-04 0.123E-02 0.01 1.0 T 11 -165.4036021 -0.945517E-05 0.826E-03 0.01 1.2 T 12 -165.4036050 -0.296122E-05 0.457E-03 0.01 2.2 T 13 -165.4036049 0.189554E-06 0.369E-03 0.01 2.7 T 14 -165.4036060 -0.116958E-05 0.169E-03 0.01 6.0 T 15 -165.4036062 -0.157846E-06 0.112E-03 0.01 9.0 T 16 -165.4036062 -0.310031E-07 0.727E-04 0.01 13.9 T 17 -165.4036063 -0.503495E-07 0.173E-04 0.01 58.3 T SCC iter. ... 0 min, 0.584 sec gradient ... 0 min, 0.052 sec * total energy : -163.2822362 Eh change -0.1525666E-02 Eh gradient norm : 0.0129342 Eh/α predicted -0.1280235E-02 ( -16.09%) displ. norm : 0.7505503 α lambda -0.2113205E-02 maximum displ.: 0.3253990 α in ANC's #9, #2, #7, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -165.3928196 -0.165393E+03 0.455E-01 0.02 0.0 T 2 -165.2868491 0.105971E+00 0.178E+00 0.34 1.0 T 3 -165.3942056 -0.107356E+00 0.464E-01 0.00 1.0 T 4 -165.3952002 -0.994625E-03 0.453E-01 0.03 1.0 T 5 -165.4028806 -0.768044E-02 0.216E-01 0.05 1.0 T 6 -165.4063299 -0.344927E-02 0.160E-01 0.00 1.0 T 7 -165.3959948 0.103351E-01 0.298E-01 0.04 1.0 T 8 -165.4076880 -0.116933E-01 0.753E-02 0.02 1.0 T 9 -165.4079093 -0.221274E-03 0.405E-02 0.01 1.0 T 10 -165.4080015 -0.921941E-04 0.205E-02 0.01 1.0 T 11 -165.4080163 -0.147631E-04 0.159E-02 0.01 1.0 T 12 -165.4080239 -0.762079E-05 0.770E-03 0.01 1.3 T 13 -165.4080309 -0.705080E-05 0.258E-03 0.01 3.9 T 14 -165.4080312 -0.279408E-06 0.192E-03 0.01 5.3 T 15 -165.4080315 -0.241371E-06 0.276E-04 0.01 36.6 T 16 -165.4080314 0.505367E-07 0.618E-04 0.01 16.4 T SCC iter. ... 0 min, 0.505 sec gradient ... 0 min, 0.049 sec * total energy : -163.2840546 Eh change -0.1818453E-02 Eh gradient norm : 0.0116580 Eh/α predicted -0.1651826E-02 ( -9.16%) displ. norm : 0.8364129 α lambda -0.2135715E-02 maximum displ.: 0.3603491 α in ANC's #9, #2, #3, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -165.3686541 -0.165369E+03 0.562E-01 0.07 0.0 T 2 -165.2612926 0.107362E+00 0.188E+00 0.11 1.0 T 3 -165.3629776 -0.101685E+00 0.531E-01 0.19 1.0 T 4 -165.3699225 -0.694485E-02 0.676E-01 0.06 1.0 T 5 -165.3799386 -0.100161E-01 0.379E-01 0.10 1.0 T 6 -165.3897276 -0.978901E-02 0.232E-01 0.05 1.0 T 7 -165.3924033 -0.267578E-02 0.186E-01 0.03 1.0 T 8 -165.3972989 -0.489554E-02 0.705E-02 0.01 1.0 T 9 -165.3975468 -0.247883E-03 0.498E-02 0.01 1.0 T 10 -165.3977289 -0.182112E-03 0.213E-02 0.02 1.0 T 11 -165.3977266 0.229149E-05 0.230E-02 0.01 1.0 T 12 -165.3977608 -0.342399E-04 0.102E-02 0.01 1.0 T 13 -165.3977736 -0.127862E-04 0.629E-03 0.01 1.6 T 14 -165.3977765 -0.292529E-05 0.387E-03 0.01 2.6 T 15 -165.3977783 -0.175180E-05 0.207E-03 0.01 4.9 T 16 -165.3977783 -0.240346E-07 0.189E-03 0.01 5.3 T 17 -165.3977789 -0.555712E-06 0.499E-04 0.01 20.2 T 18 -165.3977789 -0.196669E-07 0.159E-04 0.01 63.5 T SCC iter. ... 0 min, 0.512 sec gradient ... 0 min, 0.043 sec * total energy : -163.2856706 Eh change -0.1615976E-02 Eh gradient norm : 0.0314174 Eh/α predicted -0.1814929E-02 ( 12.31%) displ. norm : 0.6528626 α lambda -0.2461092E-02 maximum displ.: 0.2545638 α in ANC's #9, #2, #10, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -165.3868968 -0.165387E+03 0.394E-01 0.01 0.0 T 2 -165.2746488 0.112248E+00 0.170E+00 0.33 1.0 T 3 -165.3823128 -0.107664E+00 0.450E-01 0.01 1.0 T 4 -165.3843077 -0.199497E-02 0.425E-01 0.02 1.0 T 5 -165.3910227 -0.671498E-02 0.277E-01 0.01 1.0 T 6 -165.3886291 0.239363E-02 0.323E-01 0.05 1.0 T 7 -165.3961483 -0.751926E-02 0.619E-02 0.00 1.0 T 8 -165.3965890 -0.440619E-03 0.230E-02 0.01 1.0 T 9 -165.3965757 0.132559E-04 0.194E-02 0.01 1.0 T 10 -165.3966097 -0.339573E-04 0.294E-03 0.01 3.4 T 11 -165.3966099 -0.208436E-06 0.200E-03 0.01 5.0 T 12 -165.3966078 0.210390E-05 0.553E-03 0.01 1.8 T 13 -165.3966100 -0.227919E-05 0.902E-04 0.01 11.2 T 14 -165.3966102 -0.108415E-06 0.338E-04 0.01 29.9 T 15 -165.3966101 0.644146E-07 0.755E-04 0.01 13.4 T SCC iter. ... 0 min, 0.354 sec gradient ... 0 min, 0.044 sec * total energy : -163.2874311 Eh change -0.1760457E-02 Eh gradient norm : 0.0185030 Eh/α predicted -0.1755052E-02 ( -0.31%) displ. norm : 0.6592264 α lambda -0.1875857E-02 maximum displ.: 0.2729011 α in ANC's #2, #9, #10, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -165.3836125 -0.165384E+03 0.408E-01 0.05 0.0 T 2 -165.2907684 0.928441E-01 0.157E+00 0.11 1.0 T 3 -165.3668212 -0.760528E-01 0.477E-01 0.20 1.0 T 4 -165.3826603 -0.158391E-01 0.457E-01 0.01 1.0 T 5 -165.3915537 -0.889336E-02 0.230E-01 0.07 1.0 T 6 -165.3982821 -0.672836E-02 0.838E-02 0.00 1.0 T 7 -165.3906041 0.767796E-02 0.214E-01 0.05 1.0 T 8 -165.3985348 -0.793065E-02 0.358E-02 0.00 1.0 T 9 -165.3986178 -0.830830E-04 0.196E-02 0.01 1.0 T 10 -165.3986235 -0.564519E-05 0.158E-02 0.01 1.0 T 11 -165.3986583 -0.347684E-04 0.461E-03 0.01 2.2 T 12 -165.3986601 -0.189069E-05 0.215E-03 0.01 4.7 T 13 -165.3986599 0.296852E-06 0.203E-03 0.01 5.0 T 14 -165.3986605 -0.610110E-06 0.428E-04 0.01 23.6 T 15 -165.3986604 0.448239E-07 0.966E-04 0.01 10.5 T SCC iter. ... 0 min, 0.349 sec gradient ... 0 min, 0.043 sec * total energy : -163.2889993 Eh change -0.1568252E-02 Eh gradient norm : 0.0189948 Eh/α predicted -0.1345548E-02 ( -14.20%) displ. norm : 0.5830459 α lambda -0.2184121E-02 maximum displ.: 0.2321373 α in ANC's #2, #3, #10, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -165.4121368 -0.165412E+03 0.249E-01 0.01 0.0 T 2 -165.3189721 0.931647E-01 0.137E+00 0.25 1.0 T 3 -165.4125437 -0.935716E-01 0.129E-01 0.03 1.0 T 4 -165.4043556 0.818815E-02 0.247E-01 0.06 1.0 T 5 -165.4147537 -0.103981E-01 0.104E-01 0.01 1.0 T 6 -165.4147728 -0.191444E-04 0.550E-02 0.00 1.0 T 7 -165.4150239 -0.251062E-03 0.164E-02 0.01 1.0 T 8 -165.4150218 0.209653E-05 0.977E-03 0.01 1.0 T 9 -165.4150265 -0.470226E-05 0.204E-03 0.01 5.0 T 10 -165.4150266 -0.962775E-07 0.130E-03 0.01 7.7 T 11 -165.4150265 0.686923E-07 0.145E-03 0.01 7.0 T 12 -165.4150264 0.983621E-07 0.173E-03 0.01 5.8 T 13 -165.4150265 -0.125047E-06 0.121E-03 0.01 8.3 T 14 -165.4150266 -0.901576E-07 0.286E-04 0.01 35.3 T 15 -165.4150266 -0.224586E-08 0.214E-04 0.01 47.3 T SCC iter. ... 0 min, 0.317 sec gradient ... 0 min, 0.052 sec * total energy : -163.2902953 Eh change -0.1296010E-02 Eh gradient norm : 0.0128676 Eh/α predicted -0.1463307E-02 ( 12.91%) displ. norm : 0.7425546 α lambda -0.1724388E-02 maximum displ.: 0.3029953 α in ANC's #2, #9, #3, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -165.3829257 -0.165383E+03 0.378E-01 0.07 0.0 T 2 -165.3329328 0.499929E-01 0.105E+00 0.06 1.0 T 3 -165.3746164 -0.416836E-01 0.440E-01 0.12 1.0 T 4 -165.3717577 0.285874E-02 0.601E-01 0.03 1.0 T 5 -165.3868051 -0.150474E-01 0.291E-01 0.09 1.0 T 6 -165.3981318 -0.113267E-01 0.159E-01 0.03 1.0 T 7 -165.3921207 0.601101E-02 0.239E-01 0.05 1.0 T 8 -165.3991859 -0.706510E-02 0.871E-02 0.02 1.0 T 9 -165.4003494 -0.116351E-02 0.303E-02 0.01 1.0 T 10 -165.4004632 -0.113861E-03 0.123E-02 0.00 1.0 T 11 -165.4004831 -0.198423E-04 0.287E-03 0.00 3.5 T 12 -165.4004833 -0.261998E-06 0.137E-03 0.00 7.4 T 13 -165.4004816 0.170420E-05 0.320E-03 0.00 3.2 T 14 -165.4004833 -0.163028E-05 0.107E-03 0.00 9.5 T 15 -165.4004834 -0.123865E-06 0.190E-04 0.00 53.2 T 16 -165.4004834 0.243372E-07 0.445E-04 0.00 22.7 T SCC iter. ... 0 min, 0.316 sec gradient ... 0 min, 0.048 sec * total energy : -163.2910202 Eh change -0.7249143E-03 Eh gradient norm : 0.0209251 Eh/α predicted -0.1337605E-02 ( 84.52%) displ. norm : 0.2672231 α lambda -0.9362688E-03 maximum displ.: 0.0968836 α in ANC's #8, #2, #12, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -165.4027417 -0.165403E+03 0.115E-01 0.02 0.0 T 2 -165.3634944 0.392472E-01 0.782E-01 0.04 1.0 T 3 -165.3921271 -0.286326E-01 0.259E-01 0.07 1.0 T 4 -165.4037194 -0.115924E-01 0.508E-02 0.00 1.0 T 5 -165.4036615 0.579286E-04 0.524E-02 0.01 1.0 T 6 -165.4038580 -0.196464E-03 0.274E-02 0.00 1.0 T 7 -165.4039024 -0.443939E-04 0.127E-02 0.00 1.0 T 8 -165.4039121 -0.971989E-05 0.466E-03 0.00 2.2 T 9 -165.4039121 -0.370027E-07 0.294E-03 0.00 3.4 T 10 -165.4039127 -0.546761E-06 0.106E-03 0.00 9.5 T 11 -165.4039126 0.642012E-07 0.967E-04 0.00 10.4 T 12 -165.4039127 -0.762152E-07 0.612E-04 0.00 16.5 T SCC iter. ... 0 min, 0.203 sec gradient ... 0 min, 0.046 sec * total energy : -163.2916800 Eh change -0.6598063E-03 Eh gradient norm : 0.0145471 Eh/α predicted -0.5015673E-03 ( -23.98%) displ. norm : 0.4165489 α lambda -0.9440729E-03 maximum displ.: 0.1833212 α in ANC's #2, #8, #3, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -165.4052915 -0.165405E+03 0.195E-01 0.06 0.0 T 2 -165.3691225 0.361690E-01 0.513E-01 0.15 1.0 T 3 -165.3763533 -0.723079E-02 0.665E-01 0.06 1.0 T 4 -165.3991978 -0.228446E-01 0.302E-01 0.04 1.0 T 5 -165.4109726 -0.117748E-01 0.537E-02 0.00 1.0 T 6 -165.4108920 0.806468E-04 0.660E-02 0.01 1.0 T 7 -165.4110053 -0.113347E-03 0.393E-02 0.02 1.0 T 8 -165.4112295 -0.224179E-03 0.163E-02 0.01 1.0 T 9 -165.4112470 -0.174828E-04 0.694E-03 0.01 1.5 T 10 -165.4112532 -0.622563E-05 0.175E-03 0.01 5.8 T 11 -165.4112527 0.496485E-06 0.225E-03 0.01 4.5 T 12 -165.4112535 -0.731569E-06 0.497E-04 0.01 20.3 T 13 -165.4112535 0.857736E-08 0.562E-04 0.01 18.0 T SCC iter. ... 0 min, 0.229 sec gradient ... 0 min, 0.043 sec * total energy : -163.2921966 Eh change -0.5165662E-03 Eh gradient norm : 0.0139894 Eh/α predicted -0.5539421E-03 ( 7.24%) displ. norm : 0.5411971 α lambda -0.7463130E-03 maximum displ.: 0.2381532 α in ANC's #2, #8, #3, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -165.4102843 -0.165410E+03 0.186E-01 0.01 0.0 T 2 -165.3389989 0.712853E-01 0.106E+00 0.08 1.0 T 3 -165.3929270 -0.539281E-01 0.343E-01 0.13 1.0 T 4 -165.4131319 -0.202049E-01 0.463E-02 0.01 1.0 T 5 -165.4123789 0.752960E-03 0.949E-02 0.00 1.0 T 6 -165.4132309 -0.851984E-03 0.307E-02 0.01 1.0 T 7 -165.4131937 0.372658E-04 0.220E-02 0.00 1.0 T 8 -165.4132487 -0.550031E-04 0.524E-03 0.01 1.9 T 9 -165.4132449 0.372848E-05 0.619E-03 0.01 1.6 T 10 -165.4132493 -0.432116E-05 0.252E-03 0.01 4.0 T 11 -165.4132495 -0.229162E-06 0.168E-03 0.01 6.0 T 12 -165.4132498 -0.323027E-06 0.105E-03 0.01 9.7 T 13 -165.4132499 -0.953293E-07 0.520E-04 0.01 19.4 T 14 -165.4132499 -0.317538E-07 0.126E-04 0.01 80.1 T SCC iter. ... 0 min, 0.155 sec gradient ... 0 min, 0.047 sec * total energy : -163.2926804 Eh change -0.4838045E-03 Eh gradient norm : 0.0076243 Eh/α predicted -0.4824551E-03 ( -0.28%) displ. norm : 0.5062422 α lambda -0.4756035E-03 maximum displ.: 0.2334537 α in ANC's #2, #8, #3, ... * RMSD in coord.: 0.9628562 α energy gain -0.4003497E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9505814402077366E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010176 0.010262 0.010397 0.010469 0.010512 0.010860 0.010876 0.011042 0.011168 0.011375 0.011532 Highest eigenvalues 2.218593 2.243087 2.247663 2.265733 2.329877 2.329956 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -165.4059939 -0.165406E+03 0.117E-01 0.02 0.0 T 2 -165.3522431 0.537508E-01 0.836E-01 0.06 1.0 T 3 -165.4026097 -0.503666E-01 0.169E-01 0.03 1.0 T 4 -165.4015120 0.109773E-02 0.176E-01 0.06 1.0 T 5 -165.4067221 -0.521007E-02 0.564E-02 0.01 1.0 T 6 -165.4068925 -0.170455E-03 0.225E-02 0.01 1.0 T 7 -165.4069096 -0.170157E-04 0.913E-03 0.01 1.1 T 8 -165.4069070 0.260997E-05 0.602E-03 0.01 1.7 T 9 -165.4069107 -0.378395E-05 0.234E-03 0.01 4.3 T 10 -165.4069112 -0.421745E-06 0.101E-03 0.01 10.0 T 11 -165.4069112 -0.119500E-07 0.799E-04 0.01 12.6 T 12 -165.4069112 -0.536240E-07 0.286E-04 0.01 35.3 T SCC iter. ... 0 min, 0.133 sec gradient ... 0 min, 0.045 sec * total energy : -163.2929832 Eh change -0.3027925E-03 Eh gradient norm : 0.0080170 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.1021988 α lambda -0.2358668E-03 maximum displ.: 0.0558674 α in ANC's #10, #5, #2, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -165.4107025 -0.165411E+03 0.464E-02 0.01 0.0 T 2 -165.4071187 0.358384E-02 0.232E-01 0.01 1.0 T 3 -165.4101438 -0.302508E-02 0.739E-02 0.02 1.0 T 4 -165.4107170 -0.573226E-03 0.346E-02 0.01 1.0 T 5 -165.4106310 0.859989E-04 0.465E-02 0.01 1.0 T 6 -165.4108200 -0.189031E-03 0.200E-02 0.01 1.0 T 7 -165.4108530 -0.329659E-04 0.319E-03 0.01 3.2 T 8 -165.4108538 -0.818569E-06 0.149E-03 0.01 6.8 T 9 -165.4108535 0.302539E-06 0.225E-03 0.01 4.5 T 10 -165.4108539 -0.373795E-06 0.238E-04 0.01 42.4 T 11 -165.4108539 0.566331E-08 0.294E-04 0.01 34.3 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.047 sec * total energy : -163.2931676 Eh change -0.1844281E-03 Eh gradient norm : 0.0035722 Eh/α predicted -0.1191658E-03 ( -35.39%) displ. norm : 0.2546765 α lambda -0.3276865E-03 maximum displ.: 0.1335206 α in ANC's #10, #5, #2, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -165.4139974 -0.165414E+03 0.101E-01 0.01 0.0 T 2 -165.4004355 0.135619E-01 0.433E-01 0.04 1.0 T 3 -165.4085043 -0.806880E-02 0.212E-01 0.06 1.0 T 4 -165.4140282 -0.552391E-02 0.854E-02 0.01 1.0 T 5 -165.4143396 -0.311432E-03 0.563E-02 0.02 1.0 T 6 -165.4143068 0.327909E-04 0.627E-02 0.01 1.0 T 7 -165.4146453 -0.338459E-03 0.997E-03 0.01 1.0 T 8 -165.4146547 -0.939498E-05 0.389E-03 0.01 2.6 T 9 -165.4146538 0.875792E-06 0.429E-03 0.01 2.4 T 10 -165.4146549 -0.111073E-05 0.875E-04 0.01 11.5 T 11 -165.4146548 0.124796E-06 0.144E-03 0.01 7.0 T 12 -165.4146550 -0.184081E-06 0.270E-04 0.01 37.3 T 13 -165.4146550 -0.170090E-08 0.126E-04 0.01 80.3 T SCC iter. ... 0 min, 0.146 sec gradient ... 0 min, 0.045 sec * total energy : -163.2934008 Eh change -0.2331666E-03 Eh gradient norm : 0.0040683 Eh/α predicted -0.1744839E-03 ( -25.17%) displ. norm : 0.2844018 α lambda -0.2258211E-03 maximum displ.: 0.1394420 α in ANC's #10, #5, #2, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -165.4143724 -0.165414E+03 0.618E-02 0.02 0.0 T 2 -165.4053585 0.901392E-02 0.296E-01 0.04 1.0 T 3 -165.4127538 -0.739527E-02 0.112E-01 0.04 1.0 T 4 -165.4144717 -0.171794E-02 0.332E-02 0.01 1.0 T 5 -165.4143870 0.846696E-04 0.467E-02 0.01 1.0 T 6 -165.4145331 -0.146077E-03 0.221E-02 0.01 1.0 T 7 -165.4145599 -0.267895E-04 0.125E-02 0.01 1.0 T 8 -165.4145707 -0.107613E-04 0.218E-03 0.01 4.6 T 9 -165.4145703 0.340216E-06 0.280E-03 0.01 3.6 T 10 -165.4145709 -0.562170E-06 0.567E-04 0.01 17.8 T 11 -165.4145708 0.467038E-07 0.811E-04 0.01 12.5 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.047 sec * total energy : -163.2935823 Eh change -0.1815241E-03 Eh gradient norm : 0.0062775 Eh/α predicted -0.1220437E-03 ( -32.77%) displ. norm : 0.3970891 α lambda -0.2786209E-03 maximum displ.: 0.1812077 α in ANC's #10, #5, #2, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -165.4119798 -0.165412E+03 0.670E-02 0.02 0.0 T 2 -165.3989513 0.130285E-01 0.287E-01 0.06 1.0 T 3 -165.4110930 -0.121418E-01 0.851E-02 0.03 1.0 T 4 -165.4113409 -0.247868E-03 0.103E-01 0.00 1.0 T 5 -165.4116662 -0.325330E-03 0.870E-02 0.02 1.0 T 6 -165.4121461 -0.479838E-03 0.116E-02 0.01 1.0 T 7 -165.4121525 -0.646556E-05 0.945E-03 0.01 1.1 T 8 -165.4121591 -0.658157E-05 0.176E-03 0.01 5.7 T 9 -165.4121590 0.132905E-06 0.199E-03 0.01 5.1 T 10 -165.4121592 -0.272896E-06 0.442E-04 0.01 22.9 T 11 -165.4121592 0.533936E-08 0.360E-04 0.01 28.1 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.044 sec * total energy : -163.2938081 Eh change -0.2257559E-03 Eh gradient norm : 0.0064397 Eh/α predicted -0.1612782E-03 ( -28.56%) displ. norm : 0.4460033 α lambda -0.2887767E-03 maximum displ.: 0.2090140 α in ANC's #5, #2, #10, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -165.4089954 -0.165409E+03 0.812E-02 0.02 0.0 T 2 -165.3924659 0.165294E-01 0.398E-01 0.03 1.0 T 3 -165.4091162 -0.166502E-01 0.665E-02 0.02 1.0 T 4 -165.4081375 0.978668E-03 0.916E-02 0.03 1.0 T 5 -165.4054987 0.263885E-02 0.156E-01 0.02 1.0 T 6 -165.4092708 -0.377212E-02 0.115E-02 0.01 1.0 T 7 -165.4092752 -0.444705E-05 0.819E-03 0.01 1.2 T 8 -165.4092773 -0.203190E-05 0.278E-03 0.01 3.6 T 9 -165.4092773 -0.454523E-07 0.290E-03 0.01 3.5 T 10 -165.4092780 -0.701132E-06 0.996E-04 0.01 10.1 T 11 -165.4092781 -0.483329E-07 0.713E-04 0.01 14.2 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.045 sec * total energy : -163.2940422 Eh change -0.2340704E-03 Eh gradient norm : 0.0048333 Eh/α predicted -0.1731130E-03 ( -26.04%) displ. norm : 0.4408323 α lambda -0.2772956E-03 maximum displ.: 0.2207272 α in ANC's #5, #2, #10, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -165.4073010 -0.165407E+03 0.938E-02 0.02 0.0 T 2 -165.3769947 0.303063E-01 0.627E-01 0.02 1.0 T 3 -165.4068737 -0.298790E-01 0.882E-02 0.00 1.0 T 4 -165.4030277 0.384598E-02 0.161E-01 0.06 1.0 T 5 -165.4074598 -0.443212E-02 0.623E-02 0.01 1.0 T 6 -165.4077298 -0.269998E-03 0.112E-02 0.01 1.0 T 7 -165.4077320 -0.220254E-05 0.783E-03 0.01 1.3 T 8 -165.4077360 -0.402762E-05 0.219E-03 0.01 4.6 T 9 -165.4077363 -0.256882E-06 0.143E-03 0.01 7.1 T 10 -165.4077363 -0.176678E-07 0.106E-03 0.01 9.5 T 11 -165.4077363 -0.531287E-08 0.835E-04 0.01 12.1 T 12 -165.4077364 -0.686520E-07 0.295E-04 0.01 34.3 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.045 sec * total energy : -163.2942746 Eh change -0.2324363E-03 Eh gradient norm : 0.0039356 Eh/α predicted -0.1656165E-03 ( -28.75%) displ. norm : 0.4653701 α lambda -0.3020782E-03 maximum displ.: 0.2450057 α in ANC's #5, #2, #1, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -165.4073674 -0.165407E+03 0.107E-01 0.02 0.0 T 2 -165.3672831 0.400843E-01 0.740E-01 0.03 1.0 T 3 -165.4068275 -0.395444E-01 0.982E-02 0.01 1.0 T 4 -165.4027447 0.408280E-02 0.170E-01 0.07 1.0 T 5 -165.4077588 -0.501408E-02 0.565E-02 0.01 1.0 T 6 -165.4079316 -0.172886E-03 0.150E-02 0.02 1.0 T 7 -165.4079374 -0.573668E-05 0.951E-03 0.02 1.1 T 8 -165.4079427 -0.528010E-05 0.320E-03 0.01 3.2 T 9 -165.4079434 -0.762948E-06 0.153E-03 0.01 6.6 T 10 -165.4079434 0.500827E-08 0.926E-04 0.01 10.9 T 11 -165.4079434 -0.230947E-07 0.593E-04 0.01 17.0 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.046 sec * total energy : -163.2945260 Eh change -0.2514597E-03 Eh gradient norm : 0.0056417 Eh/α predicted -0.1837503E-03 ( -26.93%) displ. norm : 0.4741764 α lambda -0.3064616E-03 maximum displ.: 0.2572935 α in ANC's #2, #5, #1, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -165.4089437 -0.165409E+03 0.983E-02 0.02 0.0 T 2 -165.3772240 0.317196E-01 0.648E-01 0.02 1.0 T 3 -165.4090281 -0.318041E-01 0.732E-02 0.01 1.0 T 4 -165.4032199 0.580828E-02 0.184E-01 0.07 1.0 T 5 -165.4088883 -0.566842E-02 0.707E-02 0.01 1.0 T 6 -165.4093801 -0.491832E-03 0.158E-02 0.02 1.0 T 7 -165.4093939 -0.137561E-04 0.956E-03 0.02 1.1 T 8 -165.4094000 -0.615426E-05 0.262E-03 0.02 3.9 T 9 -165.4094004 -0.373923E-06 0.195E-03 0.02 5.2 T 10 -165.4094004 -0.341738E-07 0.106E-03 0.02 9.6 T 11 -165.4094005 -0.448162E-07 0.551E-04 0.02 18.3 T 12 -165.4094005 -0.349384E-07 0.235E-04 0.02 43.0 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.045 sec * total energy : -163.2947900 Eh change -0.2639938E-03 Eh gradient norm : 0.0064593 Eh/α predicted -0.1876866E-03 ( -28.90%) displ. norm : 0.5284872 α lambda -0.3396445E-03 maximum displ.: 0.2998266 α in ANC's #2, #5, #1, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -165.4108821 -0.165411E+03 0.923E-02 0.02 0.0 T 2 -165.3910144 0.198677E-01 0.492E-01 0.01 1.0 T 3 -165.4111128 -0.200983E-01 0.668E-02 0.02 1.0 T 4 -165.4105775 0.535250E-03 0.770E-02 0.03 1.0 T 5 -165.4055859 0.499164E-02 0.177E-01 0.03 1.0 T 6 -165.4111820 -0.559617E-02 0.163E-02 0.02 1.0 T 7 -165.4112034 -0.213709E-04 0.757E-03 0.02 1.3 T 8 -165.4112051 -0.165265E-05 0.174E-03 0.02 5.8 T 9 -165.4112049 0.152796E-06 0.222E-03 0.02 4.6 T 10 -165.4112052 -0.285655E-06 0.934E-04 0.02 10.8 T 11 -165.4112052 -0.150963E-07 0.440E-04 0.02 23.0 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.045 sec * total energy : -163.2950814 Eh change -0.2913939E-03 Eh gradient norm : 0.0053554 Eh/α predicted -0.2172598E-03 ( -25.44%) displ. norm : 0.5648071 α lambda -0.3243431E-03 maximum displ.: 0.3324449 α in ANC's #2, #5, #1, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -165.4118301 -0.165412E+03 0.842E-02 0.03 0.0 T 2 -165.4010312 0.107989E-01 0.299E-01 0.05 1.0 T 3 -165.4106423 -0.961111E-02 0.103E-01 0.04 1.0 T 4 -165.4086686 0.197377E-02 0.154E-01 0.02 1.0 T 5 -165.4113723 -0.270374E-02 0.777E-02 0.04 1.0 T 6 -165.4119988 -0.626516E-03 0.185E-02 0.02 1.0 T 7 -165.4120153 -0.164780E-04 0.644E-03 0.02 1.6 T 8 -165.4120160 -0.734361E-06 0.206E-03 0.02 4.9 T 9 -165.4120160 -0.417887E-08 0.239E-03 0.02 4.2 T 10 -165.4120165 -0.466278E-06 0.622E-04 0.02 16.2 T 11 -165.4120165 -0.569747E-08 0.451E-04 0.02 22.4 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.045 sec * total energy : -163.2953557 Eh change -0.2742895E-03 Eh gradient norm : 0.0037981 Eh/α predicted -0.2139081E-03 ( -22.01%) displ. norm : 0.5267411 α lambda -0.2633582E-03 maximum displ.: 0.3208498 α in ANC's #2, #5, #1, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -165.4123063 -0.165412E+03 0.721E-02 0.03 0.0 T 2 -165.4056207 0.668558E-02 0.198E-01 0.04 1.0 T 3 -165.4098607 -0.424002E-02 0.123E-01 0.05 1.0 T 4 -165.4121456 -0.228485E-02 0.704E-02 0.02 1.0 T 5 -165.4121333 0.123469E-04 0.818E-02 0.03 1.0 T 6 -165.4123814 -0.248117E-03 0.159E-02 0.03 1.0 T 7 -165.4123967 -0.153516E-04 0.471E-03 0.03 2.1 T 8 -165.4123971 -0.339365E-06 0.215E-03 0.03 4.7 T 9 -165.4123974 -0.338831E-06 0.136E-03 0.03 7.4 T 10 -165.4123975 -0.129334E-06 0.555E-04 0.03 18.2 T 11 -165.4123976 -0.273001E-07 0.285E-04 0.03 35.4 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.045 sec * total energy : -163.2955840 Eh change -0.2282430E-03 Eh gradient norm : 0.0033258 Eh/α predicted -0.1682203E-03 ( -26.30%) displ. norm : 0.5073151 α lambda -0.2352583E-03 maximum displ.: 0.3153046 α in ANC's #2, #5, #1, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -165.4120362 -0.165412E+03 0.675E-02 0.03 0.0 T 2 -165.4060372 0.599904E-02 0.192E-01 0.04 1.0 T 3 -165.4101100 -0.407280E-02 0.110E-01 0.05 1.0 T 4 -165.4115609 -0.145090E-02 0.972E-02 0.03 1.0 T 5 -165.4119798 -0.418933E-03 0.590E-02 0.03 1.0 T 6 -165.4121104 -0.130623E-03 0.827E-03 0.03 1.2 T 7 -165.4121146 -0.415416E-05 0.427E-03 0.03 2.4 T 8 -165.4121161 -0.154258E-05 0.176E-03 0.03 5.7 T 9 -165.4121163 -0.188594E-06 0.836E-04 0.03 12.1 T 10 -165.4121163 -0.188386E-07 0.479E-04 0.03 21.1 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.045 sec * total energy : -163.2957890 Eh change -0.2050172E-03 Eh gradient norm : 0.0033936 Eh/α predicted -0.1479049E-03 ( -27.86%) displ. norm : 0.4489644 α lambda -0.2007103E-03 maximum displ.: 0.2857659 α in ANC's #2, #5, #1, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -165.4124349 -0.165412E+03 0.600E-02 0.04 0.0 T 2 -165.4070691 0.536589E-02 0.193E-01 0.04 1.0 T 3 -165.4110206 -0.395157E-02 0.971E-02 0.05 1.0 T 4 -165.4120609 -0.104026E-02 0.771E-02 0.03 1.0 T 5 -165.4124628 -0.401850E-03 0.309E-02 0.03 1.0 T 6 -165.4125241 -0.613462E-04 0.717E-03 0.03 1.4 T 7 -165.4125277 -0.361748E-05 0.327E-03 0.03 3.1 T 8 -165.4125285 -0.777973E-06 0.193E-03 0.03 5.2 T 9 -165.4125287 -0.245661E-06 0.507E-04 0.03 19.9 T 10 -165.4125287 -0.426655E-08 0.507E-04 0.03 19.9 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.045 sec * total energy : -163.2959627 Eh change -0.1737177E-03 Eh gradient norm : 0.0031389 Eh/α predicted -0.1205843E-03 ( -30.59%) displ. norm : 0.4241252 α lambda -0.1726389E-03 maximum displ.: 0.2696064 α in ANC's #2, #5, #1, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -165.4116283 -0.165412E+03 0.574E-02 0.04 0.0 T 2 -165.4033107 0.831756E-02 0.226E-01 0.05 1.0 T 3 -165.4108934 -0.758264E-02 0.782E-02 0.05 1.0 T 4 -165.4113643 -0.470918E-03 0.771E-02 0.03 1.0 T 5 -165.4116039 -0.239671E-03 0.376E-02 0.04 1.0 T 6 -165.4117463 -0.142365E-03 0.839E-03 0.03 1.2 T 7 -165.4117523 -0.596496E-05 0.305E-03 0.03 3.3 T 8 -165.4117526 -0.369782E-06 0.140E-03 0.03 7.2 T 9 -165.4117527 -0.716925E-07 0.551E-04 0.03 18.3 T 10 -165.4117527 0.917737E-09 0.504E-04 0.03 20.0 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.045 sec * total energy : -163.2961135 Eh change -0.1507752E-03 Eh gradient norm : 0.0027942 Eh/α predicted -0.1018473E-03 ( -32.45%) displ. norm : 0.4448412 α lambda -0.1753268E-03 maximum displ.: 0.2878537 α in ANC's #2, #5, #1, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -165.4127326 -0.165413E+03 0.590E-02 0.04 0.0 T 2 -165.4016806 0.110519E-01 0.256E-01 0.06 1.0 T 3 -165.4121844 -0.105038E-01 0.749E-02 0.04 1.0 T 4 -165.4125717 -0.387340E-03 0.737E-02 0.03 1.0 T 5 -165.4124854 0.863786E-04 0.600E-02 0.04 1.0 T 6 -165.4128888 -0.403434E-03 0.121E-02 0.03 1.0 T 7 -165.4128946 -0.579255E-05 0.799E-03 0.04 1.3 T 8 -165.4128998 -0.524897E-05 0.148E-03 0.03 6.8 T 9 -165.4128999 -0.637125E-07 0.103E-03 0.03 9.8 T 10 -165.4128999 -0.625027E-08 0.885E-04 0.03 11.4 T 11 -165.4128999 -0.374660E-07 0.334E-04 0.03 30.3 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.045 sec * total energy : -163.2962606 Eh change -0.1471641E-03 Eh gradient norm : 0.0026918 Eh/α predicted -0.1050155E-03 ( -28.64%) displ. norm : 0.4952777 α lambda -0.1678956E-03 maximum displ.: 0.3135094 α in ANC's #2, #5, #1, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -165.4108643 -0.165411E+03 0.656E-02 0.04 0.0 T 2 -165.3959170 0.149472E-01 0.284E-01 0.08 1.0 T 3 -165.4107172 -0.148001E-01 0.538E-02 0.04 1.0 T 4 -165.4097815 0.935677E-03 0.134E-01 0.03 1.0 T 5 -165.4110362 -0.125472E-02 0.303E-02 0.04 1.0 T 6 -165.4110648 -0.286266E-04 0.535E-03 0.03 1.9 T 7 -165.4110651 -0.234538E-06 0.265E-03 0.03 3.8 T 8 -165.4110655 -0.445377E-06 0.134E-03 0.03 7.5 T 9 -165.4110656 -0.113070E-06 0.839E-04 0.03 12.0 T 10 -165.4110656 0.204639E-08 0.475E-04 0.03 21.3 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.045 sec * total energy : -163.2964025 Eh change -0.1418827E-03 Eh gradient norm : 0.0028356 Eh/α predicted -0.1045426E-03 ( -26.32%) displ. norm : 0.5472647 α lambda -0.1699674E-03 maximum displ.: 0.3527183 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -165.4115170 -0.165412E+03 0.713E-02 0.04 0.0 T 2 -165.3930523 0.184647E-01 0.314E-01 0.09 1.0 T 3 -165.4114282 -0.183759E-01 0.556E-02 0.04 1.0 T 4 -165.4116871 -0.258929E-03 0.444E-02 0.03 1.0 T 5 -165.4116871 0.113772E-07 0.456E-02 0.03 1.0 T 6 -165.4117804 -0.932934E-04 0.537E-03 0.03 1.9 T 7 -165.4117817 -0.125899E-05 0.213E-03 0.03 4.8 T 8 -165.4117817 -0.712498E-07 0.153E-03 0.03 6.6 T 9 -165.4117818 -0.483196E-07 0.677E-04 0.03 14.9 T 10 -165.4117818 0.137680E-07 0.626E-04 0.03 16.1 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.046 sec * total energy : -163.2965474 Eh change -0.1448674E-03 Eh gradient norm : 0.0029492 Eh/α predicted -0.1104439E-03 ( -23.76%) displ. norm : 0.6344546 α lambda -0.1758888E-03 maximum displ.: 0.4063814 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -165.4108082 -0.165411E+03 0.865E-02 0.04 0.0 T 2 -165.3881420 0.226662E-01 0.356E-01 0.10 1.0 T 3 -165.4103109 -0.221689E-01 0.838E-02 0.05 1.0 T 4 -165.4105089 -0.198015E-03 0.117E-01 0.03 1.0 T 5 -165.4111361 -0.627170E-03 0.424E-02 0.03 1.0 T 6 -165.4111933 -0.572378E-04 0.107E-02 0.03 1.0 T 7 -165.4111996 -0.620846E-05 0.334E-03 0.03 3.0 T 8 -165.4112002 -0.679994E-06 0.217E-03 0.03 4.7 T 9 -165.4112006 -0.354288E-06 0.124E-03 0.03 8.2 T 10 -165.4112006 -0.293021E-07 0.541E-04 0.03 18.7 T 11 -165.4112006 0.883708E-08 0.495E-04 0.03 20.4 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.045 sec * total energy : -163.2966992 Eh change -0.1518469E-03 Eh gradient norm : 0.0032200 Eh/α predicted -0.1233491E-03 ( -18.77%) displ. norm : 0.6823506 α lambda -0.1870291E-03 maximum displ.: 0.4357825 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -165.4113799 -0.165411E+03 0.945E-02 0.04 0.0 T 2 -165.3871272 0.242527E-01 0.373E-01 0.10 1.0 T 3 -165.4105688 -0.234415E-01 0.967E-02 0.05 1.0 T 4 -165.4108178 -0.249026E-03 0.128E-01 0.03 1.0 T 5 -165.4117149 -0.897151E-03 0.524E-02 0.03 1.0 T 6 -165.4118191 -0.104148E-03 0.149E-02 0.03 1.0 T 7 -165.4118331 -0.140206E-04 0.358E-03 0.03 2.8 T 8 -165.4118337 -0.618387E-06 0.258E-03 0.03 3.9 T 9 -165.4118342 -0.468133E-06 0.135E-03 0.03 7.5 T 10 -165.4118342 -0.364956E-07 0.593E-04 0.03 17.0 T 11 -165.4118342 0.108501E-07 0.484E-04 0.03 20.9 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.045 sec * total energy : -163.2968576 Eh change -0.1583974E-03 Eh gradient norm : 0.0030741 Eh/α predicted -0.1370562E-03 ( -13.47%) displ. norm : 0.6626308 α lambda -0.1851069E-03 maximum displ.: 0.4156880 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -165.4116423 -0.165412E+03 0.969E-02 0.04 0.0 T 2 -165.3875671 0.240751E-01 0.384E-01 0.09 1.0 T 3 -165.4105105 -0.229434E-01 0.105E-01 0.05 1.0 T 4 -165.4107771 -0.266544E-03 0.126E-01 0.03 1.0 T 5 -165.4119930 -0.121595E-02 0.572E-02 0.03 1.0 T 6 -165.4120999 -0.106914E-03 0.166E-02 0.03 1.0 T 7 -165.4121189 -0.189918E-04 0.362E-03 0.03 2.8 T 8 -165.4121196 -0.705163E-06 0.221E-03 0.03 4.6 T 9 -165.4121198 -0.204019E-06 0.118E-03 0.03 8.6 T 10 -165.4121199 -0.151049E-07 0.581E-04 0.03 17.4 T 11 -165.4121198 0.910842E-08 0.425E-04 0.03 23.8 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.045 sec * total energy : -163.2970222 Eh change -0.1645470E-03 Eh gradient norm : 0.0030271 Eh/α predicted -0.1331920E-03 ( -19.06%) displ. norm : 0.7134178 α lambda -0.2227708E-03 maximum displ.: 0.4368124 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -165.4127257 -0.165413E+03 0.105E-01 0.05 0.0 T 2 -165.3894993 0.232264E-01 0.372E-01 0.10 1.0 T 3 -165.4106906 -0.211913E-01 0.127E-01 0.06 1.0 T 4 -165.4119345 -0.124384E-02 0.131E-01 0.03 1.0 T 5 -165.4130755 -0.114100E-02 0.587E-02 0.04 1.0 T 6 -165.4131572 -0.817123E-04 0.156E-02 0.04 1.0 T 7 -165.4131710 -0.138148E-04 0.388E-03 0.04 2.6 T 8 -165.4131716 -0.600502E-06 0.206E-03 0.04 4.9 T 9 -165.4131717 -0.997169E-07 0.123E-03 0.04 8.2 T 10 -165.4131717 -0.274432E-07 0.734E-04 0.04 13.8 T 11 -165.4131717 0.314685E-08 0.424E-04 0.04 23.8 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.046 sec * total energy : -163.2972139 Eh change -0.1917046E-03 Eh gradient norm : 0.0041844 Eh/α predicted -0.1680778E-03 ( -12.32%) displ. norm : 0.6999051 α lambda -0.2285036E-03 maximum displ.: 0.4203272 α in ANC's #2, #1, #5, ... * RMSD in coord.: 0.9960677 α energy gain -0.4533474E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9875311428857180E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010234 0.010327 0.010433 0.010460 0.010547 0.010879 0.010963 0.011028 0.011220 0.011424 0.011716 Highest eigenvalues 2.228925 2.239446 2.252811 2.269366 2.311980 2.338925 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -165.4116398 -0.165412E+03 0.104E-01 0.05 0.0 T 2 -165.3893535 0.222863E-01 0.355E-01 0.10 1.0 T 3 -165.4097244 -0.203709E-01 0.123E-01 0.07 1.0 T 4 -165.4113023 -0.157795E-02 0.117E-01 0.04 1.0 T 5 -165.4120105 -0.708202E-03 0.522E-02 0.04 1.0 T 6 -165.4120406 -0.301201E-04 0.125E-02 0.04 1.0 T 7 -165.4120476 -0.698648E-05 0.376E-03 0.04 2.7 T 8 -165.4120483 -0.634072E-06 0.171E-03 0.04 5.9 T 9 -165.4120483 -0.221746E-07 0.110E-03 0.04 9.2 T 10 -165.4120483 -0.314764E-07 0.702E-04 0.04 14.4 T 11 -165.4120483 -0.114474E-07 0.329E-04 0.04 30.7 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.046 sec * total energy : -163.2974193 Eh change -0.2053713E-03 Eh gradient norm : 0.0051697 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0784124 α lambda -0.1064761E-03 maximum displ.: 0.0341490 α in ANC's #10, #19, #11, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -165.4133392 -0.165413E+03 0.261E-02 0.04 0.0 T 2 -165.4096311 0.370808E-02 0.146E-01 0.08 1.0 T 3 -165.4133786 -0.374750E-02 0.244E-02 0.05 1.0 T 4 -165.4132832 0.954100E-04 0.308E-02 0.05 1.0 T 5 -165.4133797 -0.964532E-04 0.160E-02 0.05 1.0 T 6 -165.4134076 -0.279451E-04 0.360E-03 0.05 2.8 T 7 -165.4134078 -0.189865E-06 0.122E-03 0.05 8.3 T 8 -165.4134079 -0.110268E-06 0.469E-04 0.05 21.6 T 9 -165.4134079 -0.139778E-09 0.359E-04 0.05 28.1 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.045 sec * total energy : -163.2975216 Eh change -0.1023782E-03 Eh gradient norm : 0.0027942 Eh/α predicted -0.6167919E-04 ( -39.75%) displ. norm : 0.2620810 α lambda -0.2689959E-03 maximum displ.: 0.1173280 α in ANC's #10, #5, #19, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -165.4147234 -0.165415E+03 0.653E-02 0.05 0.0 T 2 -165.4110480 0.367537E-02 0.194E-01 0.08 1.0 T 3 -165.4130369 -0.198885E-02 0.105E-01 0.05 1.0 T 4 -165.4139460 -0.909136E-03 0.787E-02 0.07 1.0 T 5 -165.4145926 -0.646602E-03 0.578E-02 0.06 1.0 T 6 -165.4149122 -0.319553E-03 0.158E-02 0.06 1.0 T 7 -165.4149235 -0.112989E-04 0.626E-03 0.06 1.6 T 8 -165.4149273 -0.382807E-05 0.161E-03 0.06 6.3 T 9 -165.4149274 -0.128605E-06 0.123E-03 0.05 8.2 T 10 -165.4149275 -0.188219E-07 0.454E-04 0.05 22.2 T 11 -165.4149275 0.498662E-08 0.407E-04 0.05 24.8 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.045 sec * total energy : -163.2977003 Eh change -0.1786174E-03 Eh gradient norm : 0.0031175 Eh/α predicted -0.1437425E-03 ( -19.52%) displ. norm : 0.2169245 α lambda -0.1208802E-03 maximum displ.: 0.0949297 α in ANC's #10, #5, #11, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -165.4145077 -0.165415E+03 0.466E-02 0.06 0.0 T 2 -165.4100999 0.440777E-02 0.168E-01 0.06 1.0 T 3 -165.4137848 -0.368491E-02 0.727E-02 0.07 1.0 T 4 -165.4145280 -0.743207E-03 0.388E-02 0.06 1.0 T 5 -165.4144390 0.889963E-04 0.373E-02 0.06 1.0 T 6 -165.4145953 -0.156313E-03 0.993E-03 0.06 1.0 T 7 -165.4145981 -0.273537E-05 0.439E-03 0.06 2.3 T 8 -165.4145998 -0.169188E-05 0.869E-04 0.06 11.6 T 9 -165.4145998 -0.195311E-07 0.728E-04 0.06 13.9 T 10 -165.4145998 -0.105366E-07 0.361E-04 0.06 28.0 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.045 sec * total energy : -163.2977949 Eh change -0.9468598E-04 Eh gradient norm : 0.0039135 Eh/α predicted -0.6328481E-04 ( -33.16%) displ. norm : 0.3099795 α lambda -0.1549820E-03 maximum displ.: 0.1303092 α in ANC's #5, #10, #2, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -165.4132991 -0.165413E+03 0.641E-02 0.08 0.0 T 2 -165.3980943 0.152047E-01 0.289E-01 0.10 1.0 T 3 -165.4131502 -0.150559E-01 0.604E-02 0.08 1.0 T 4 -165.4133592 -0.208963E-03 0.703E-02 0.07 1.0 T 5 -165.4135201 -0.160961E-03 0.216E-02 0.07 1.0 T 6 -165.4135703 -0.501805E-04 0.945E-03 0.07 1.1 T 7 -165.4135762 -0.587689E-05 0.277E-03 0.07 3.6 T 8 -165.4135767 -0.481200E-06 0.104E-03 0.07 9.7 T 9 -165.4135767 0.223066E-07 0.845E-04 0.07 12.0 T 10 -165.4135767 -0.337846E-07 0.400E-04 0.07 25.2 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.045 sec * total energy : -163.2979150 Eh change -0.1201001E-03 Eh gradient norm : 0.0035378 Eh/α predicted -0.8493755E-04 ( -29.28%) displ. norm : 0.3253335 α lambda -0.1602118E-03 maximum displ.: 0.1499823 α in ANC's #2, #5, #10, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -165.4125158 -0.165413E+03 0.600E-02 0.09 0.0 T 2 -165.4001660 0.123497E-01 0.255E-01 0.10 1.0 T 3 -165.4125165 -0.123504E-01 0.437E-02 0.09 1.0 T 4 -165.4126989 -0.182483E-03 0.438E-02 0.08 1.0 T 5 -165.4127274 -0.284761E-04 0.171E-02 0.09 1.0 T 6 -165.4127332 -0.580573E-05 0.107E-02 0.08 1.0 T 7 -165.4127366 -0.339762E-05 0.213E-03 0.09 4.7 T 8 -165.4127368 -0.172781E-06 0.115E-03 0.09 8.8 T 9 -165.4127368 -0.100339E-07 0.601E-04 0.09 16.8 T 10 -165.4127368 -0.566715E-08 0.395E-04 0.09 25.6 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.045 sec * total energy : -163.2980422 Eh change -0.1271260E-03 Eh gradient norm : 0.0031914 Eh/α predicted -0.8860130E-04 ( -30.30%) displ. norm : 0.3232871 α lambda -0.1769891E-03 maximum displ.: 0.1662807 α in ANC's #2, #5, #11, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -165.4125155 -0.165413E+03 0.510E-02 0.10 0.0 T 2 -165.4097935 0.272199E-02 0.126E-01 0.09 1.0 T 3 -165.4118153 -0.202183E-02 0.680E-02 0.10 1.0 T 4 -165.4123624 -0.547144E-03 0.648E-02 0.09 1.0 T 5 -165.4125573 -0.194829E-03 0.253E-02 0.10 1.0 T 6 -165.4125750 -0.177736E-04 0.674E-03 0.09 1.5 T 7 -165.4125765 -0.141257E-05 0.193E-03 0.09 5.2 T 8 -165.4125767 -0.236938E-06 0.101E-03 0.09 10.0 T 9 -165.4125767 -0.184696E-07 0.650E-04 0.09 15.6 T 10 -165.4125767 -0.118628E-07 0.425E-04 0.09 23.8 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.045 sec * total energy : -163.2981829 Eh change -0.1407750E-03 Eh gradient norm : 0.0035429 Eh/α predicted -0.9774454E-04 ( -30.57%) displ. norm : 0.3131593 α lambda -0.1592396E-03 maximum displ.: 0.1739058 α in ANC's #2, #5, #11, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -165.4130194 -0.165413E+03 0.471E-02 0.10 0.0 T 2 -165.4128061 0.213298E-03 0.669E-02 0.10 1.0 T 3 -165.4127284 0.777256E-04 0.522E-02 0.10 1.0 T 4 -165.4115509 0.117749E-02 0.934E-02 0.12 1.0 T 5 -165.4129828 -0.143186E-02 0.307E-02 0.10 1.0 T 6 -165.4130404 -0.576573E-04 0.731E-03 0.10 1.4 T 7 -165.4130443 -0.390998E-05 0.187E-03 0.10 5.4 T 8 -165.4130445 -0.198167E-06 0.975E-04 0.10 10.4 T 9 -165.4130445 -0.116626E-07 0.569E-04 0.10 17.8 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.045 sec * total energy : -163.2983060 Eh change -0.1230470E-03 Eh gradient norm : 0.0037014 Eh/α predicted -0.8742888E-04 ( -28.95%) displ. norm : 0.2711096 α lambda -0.1197839E-03 maximum displ.: 0.1605542 α in ANC's #2, #5, #3, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -165.4135689 -0.165414E+03 0.404E-02 0.11 0.0 T 2 -165.4127895 0.779313E-03 0.783E-02 0.11 1.0 T 3 -165.4131148 -0.325294E-03 0.529E-02 0.10 1.0 T 4 -165.4131705 -0.556697E-04 0.611E-02 0.11 1.0 T 5 -165.4135908 -0.420284E-03 0.215E-02 0.11 1.0 T 6 -165.4135954 -0.457860E-05 0.575E-03 0.11 1.8 T 7 -165.4135982 -0.284771E-05 0.127E-03 0.11 8.0 T 8 -165.4135983 -0.124477E-06 0.695E-04 0.11 14.5 T 9 -165.4135984 -0.505773E-08 0.528E-04 0.11 19.1 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.045 sec * total energy : -163.2984023 Eh change -0.9635198E-04 Eh gradient norm : 0.0030055 Eh/α predicted -0.6430023E-04 ( -33.27%) displ. norm : 0.2639848 α lambda -0.1133654E-03 maximum displ.: 0.1632592 α in ANC's #2, #5, #3, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -165.4143055 -0.165414E+03 0.397E-02 0.11 0.0 T 2 -165.4132977 0.100781E-02 0.802E-02 0.12 1.0 T 3 -165.4138966 -0.598937E-03 0.508E-02 0.11 1.0 T 4 -165.4141634 -0.266783E-03 0.471E-02 0.11 1.0 T 5 -165.4143295 -0.166092E-03 0.184E-02 0.11 1.0 T 6 -165.4143326 -0.308081E-05 0.528E-03 0.11 1.9 T 7 -165.4143351 -0.254618E-05 0.114E-03 0.11 8.8 T 8 -165.4143353 -0.132740E-06 0.549E-04 0.11 18.4 T 9 -165.4143353 0.417540E-08 0.467E-04 0.11 21.6 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.045 sec * total energy : -163.2984968 Eh change -0.9444357E-04 Eh gradient norm : 0.0023431 Eh/α predicted -0.6063317E-04 ( -35.80%) displ. norm : 0.3001112 α lambda -0.1269622E-03 maximum displ.: 0.1874260 α in ANC's #2, #5, #3, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -165.4146321 -0.165415E+03 0.459E-02 0.11 0.0 T 2 -165.4140582 0.573903E-03 0.647E-02 0.12 1.0 T 3 -165.4133965 0.661745E-03 0.820E-02 0.11 1.0 T 4 -165.4144926 -0.109615E-02 0.446E-02 0.12 1.0 T 5 -165.4146433 -0.150693E-03 0.758E-03 0.11 1.3 T 6 -165.4146500 -0.668751E-05 0.328E-03 0.11 3.1 T 7 -165.4146508 -0.783611E-06 0.201E-03 0.11 5.0 T 8 -165.4146510 -0.164893E-06 0.646E-04 0.11 15.6 T 9 -165.4146509 0.133299E-07 0.534E-04 0.11 18.9 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.045 sec * total energy : -163.2986039 Eh change -0.1071344E-03 Eh gradient norm : 0.0026416 Eh/α predicted -0.6919961E-04 ( -35.41%) displ. norm : 0.3493138 α lambda -0.1403950E-03 maximum displ.: 0.2181442 α in ANC's #2, #5, #7, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -165.4145910 -0.165415E+03 0.546E-02 0.12 0.0 T 2 -165.4144732 0.117785E-03 0.529E-02 0.12 1.0 T 3 -165.4135355 0.937730E-03 0.834E-02 0.11 1.0 T 4 -165.4133358 0.199683E-03 0.892E-02 0.13 1.0 T 5 -165.4145846 -0.124881E-02 0.262E-02 0.12 1.0 T 6 -165.4145989 -0.142699E-04 0.638E-03 0.12 1.6 T 7 -165.4146025 -0.359050E-05 0.203E-03 0.12 5.0 T 8 -165.4146029 -0.416028E-06 0.795E-04 0.12 12.7 T 9 -165.4146029 0.199019E-07 0.615E-04 0.12 16.4 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.045 sec * total energy : -163.2987201 Eh change -0.1161614E-03 Eh gradient norm : 0.0031491 Eh/α predicted -0.7876669E-04 ( -32.19%) displ. norm : 0.3644089 α lambda -0.1306155E-03 maximum displ.: 0.2271744 α in ANC's #2, #5, #7, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -165.4140293 -0.165414E+03 0.597E-02 0.12 0.0 T 2 -165.4137068 0.322422E-03 0.707E-02 0.12 1.0 T 3 -165.4129087 0.798167E-03 0.866E-02 0.13 1.0 T 4 -165.4127615 0.147145E-03 0.935E-02 0.12 1.0 T 5 -165.4139709 -0.120933E-02 0.340E-02 0.12 1.0 T 6 -165.4140468 -0.759767E-04 0.630E-03 0.12 1.6 T 7 -165.4140497 -0.282956E-05 0.210E-03 0.12 4.8 T 8 -165.4140501 -0.474786E-06 0.849E-04 0.12 11.9 T 9 -165.4140501 0.283528E-07 0.661E-04 0.12 15.3 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.045 sec * total energy : -163.2988252 Eh change -0.1050961E-03 Eh gradient norm : 0.0031787 Eh/α predicted -0.7398049E-04 ( -29.61%) displ. norm : 0.3284823 α lambda -0.1044817E-03 maximum displ.: 0.2052865 α in ANC's #2, #5, #7, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -165.4137640 -0.165414E+03 0.561E-02 0.12 0.0 T 2 -165.4122127 0.155130E-02 0.105E-01 0.12 1.0 T 3 -165.4127451 -0.532394E-03 0.790E-02 0.13 1.0 T 4 -165.4135058 -0.760666E-03 0.691E-02 0.12 1.0 T 5 -165.4137865 -0.280716E-03 0.276E-02 0.12 1.0 T 6 -165.4138082 -0.216840E-04 0.563E-03 0.12 1.8 T 7 -165.4138101 -0.190634E-05 0.187E-03 0.12 5.4 T 8 -165.4138104 -0.338800E-06 0.773E-04 0.12 13.1 T 9 -165.4138104 0.189711E-07 0.568E-04 0.12 17.8 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.045 sec * total energy : -163.2989088 Eh change -0.8357506E-04 Eh gradient norm : 0.0024636 Eh/α predicted -0.5788234E-04 ( -30.74%) displ. norm : 0.3012008 α lambda -0.8976053E-04 maximum displ.: 0.1864646 α in ANC's #2, #7, #5, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -165.4135861 -0.165414E+03 0.544E-02 0.13 0.0 T 2 -165.4103943 0.319174E-02 0.135E-01 0.12 1.0 T 3 -165.4130597 -0.266541E-02 0.625E-02 0.13 1.0 T 4 -165.4135320 -0.472227E-03 0.623E-02 0.12 1.0 T 5 -165.4136528 -0.120801E-03 0.236E-02 0.12 1.0 T 6 -165.4136654 -0.126704E-04 0.455E-03 0.12 2.2 T 7 -165.4136662 -0.802057E-06 0.143E-03 0.12 7.1 T 8 -165.4136664 -0.149543E-06 0.794E-04 0.12 12.7 T 9 -165.4136664 0.972489E-08 0.509E-04 0.12 19.8 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.045 sec * total energy : -163.2989810 Eh change -0.7222714E-04 Eh gradient norm : 0.0018222 Eh/α predicted -0.4895208E-04 ( -32.22%) displ. norm : 0.4439465 α lambda -0.8653677E-04 maximum displ.: 0.2680484 α in ANC's #2, #6, #7, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -165.4132217 -0.165413E+03 0.825E-02 0.13 0.0 T 2 -165.4037535 0.946814E-02 0.226E-01 0.13 1.0 T 3 -165.4125698 -0.881627E-02 0.796E-02 0.14 1.0 T 4 -165.4134025 -0.832680E-03 0.634E-02 0.12 1.0 T 5 -165.4134518 -0.493402E-04 0.221E-02 0.13 1.0 T 6 -165.4134668 -0.150222E-04 0.838E-03 0.13 1.2 T 7 -165.4134688 -0.197180E-05 0.198E-03 0.13 5.1 T 8 -165.4134690 -0.229644E-06 0.126E-03 0.13 8.0 T 9 -165.4134690 0.754773E-08 0.817E-04 0.13 12.4 T 10 -165.4134691 -0.247550E-07 0.394E-04 0.13 25.7 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.045 sec * total energy : -163.2990740 Eh change -0.9305984E-04 Eh gradient norm : 0.0028614 Eh/α predicted -0.4705924E-04 ( -49.43%) displ. norm : 0.2078689 α lambda -0.6227707E-04 maximum displ.: 0.1184738 α in ANC's #2, #6, #1, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -165.4135014 -0.165414E+03 0.399E-02 0.13 0.0 T 2 -165.4105589 0.294248E-02 0.125E-01 0.12 1.0 T 3 -165.4134270 -0.286812E-02 0.339E-02 0.13 1.0 T 4 -165.4135310 -0.103956E-03 0.400E-02 0.13 1.0 T 5 -165.4135705 -0.394902E-04 0.117E-02 0.13 1.0 T 6 -165.4135733 -0.278831E-05 0.310E-03 0.13 3.3 T 7 -165.4135735 -0.240770E-06 0.782E-04 0.13 12.9 T 8 -165.4135735 -0.313634E-07 0.588E-04 0.13 17.2 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.045 sec * total energy : -163.2991276 Eh change -0.5353767E-04 Eh gradient norm : 0.0027086 Eh/α predicted -0.3248460E-04 ( -39.32%) displ. norm : 0.3474587 α lambda -0.1073974E-03 maximum displ.: 0.1828530 α in ANC's #2, #6, #1, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -165.4142492 -0.165414E+03 0.619E-02 0.13 0.0 T 2 -165.4107997 0.344945E-02 0.141E-01 0.12 1.0 T 3 -165.4135683 -0.276854E-02 0.706E-02 0.14 1.0 T 4 -165.4141567 -0.588447E-03 0.723E-02 0.13 1.0 T 5 -165.4143281 -0.171354E-03 0.194E-02 0.13 1.0 T 6 -165.4143395 -0.114602E-04 0.493E-03 0.13 2.1 T 7 -165.4143403 -0.790728E-06 0.158E-03 0.13 6.4 T 8 -165.4143406 -0.282830E-06 0.900E-04 0.13 11.2 T 9 -165.4143406 -0.705151E-08 0.653E-04 0.13 15.5 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.045 sec * total energy : -163.2992065 Eh change -0.7895865E-04 Eh gradient norm : 0.0023179 Eh/α predicted -0.6018389E-04 ( -23.78%) displ. norm : 0.2824341 α lambda -0.6085046E-04 maximum displ.: 0.1461440 α in ANC's #2, #6, #1, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -165.4138890 -0.165414E+03 0.486E-02 0.13 0.0 T 2 -165.4126560 0.123297E-02 0.869E-02 0.12 1.0 T 3 -165.4132500 -0.594019E-03 0.636E-02 0.14 1.0 T 4 -165.4138310 -0.581004E-03 0.522E-02 0.13 1.0 T 5 -165.4139140 -0.829992E-04 0.151E-02 0.13 1.0 T 6 -165.4139226 -0.854800E-05 0.418E-03 0.13 2.4 T 7 -165.4139232 -0.657220E-06 0.117E-03 0.13 8.6 T 8 -165.4139234 -0.162606E-06 0.704E-04 0.13 14.3 T 9 -165.4139234 0.734042E-08 0.512E-04 0.13 19.7 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.045 sec * total energy : -163.2992495 Eh change -0.4297400E-04 Eh gradient norm : 0.0021190 Eh/α predicted -0.3285685E-04 ( -23.54%) displ. norm : 0.1934547 α lambda -0.3709519E-04 maximum displ.: 0.0913318 α in ANC's #6, #2, #1, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -165.4148350 -0.165415E+03 0.322E-02 0.13 0.0 T 2 -165.4146126 0.222471E-03 0.398E-02 0.13 1.0 T 3 -165.4142154 0.397169E-03 0.582E-02 0.12 1.0 T 4 -165.4148100 -0.594647E-03 0.229E-02 0.13 1.0 T 5 -165.4148410 -0.309108E-04 0.526E-03 0.13 1.9 T 6 -165.4148422 -0.123198E-05 0.319E-03 0.13 3.2 T 7 -165.4148426 -0.372595E-06 0.686E-04 0.13 14.7 T 8 -165.4148426 -0.412584E-07 0.389E-04 0.13 26.0 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.045 sec * total energy : -163.2992773 Eh change -0.2778024E-04 Eh gradient norm : 0.0016890 Eh/α predicted -0.1924631E-04 ( -30.72%) displ. norm : 0.2799423 α lambda -0.3696072E-04 maximum displ.: 0.1337021 α in ANC's #2, #6, #1, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -165.4150750 -0.165415E+03 0.475E-02 0.13 0.0 T 2 -165.4149099 0.165164E-03 0.475E-02 0.13 1.0 T 3 -165.4139476 0.962245E-03 0.853E-02 0.12 1.0 T 4 -165.4142678 -0.320216E-03 0.801E-02 0.13 1.0 T 5 -165.4150818 -0.813951E-03 0.121E-02 0.13 1.0 T 6 -165.4150841 -0.227196E-05 0.365E-03 0.13 2.8 T 7 -165.4150852 -0.115120E-05 0.106E-03 0.13 9.6 T 8 -165.4150853 -0.441894E-07 0.758E-04 0.13 13.3 T 9 -165.4150853 -0.300932E-08 0.340E-04 0.13 29.7 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.045 sec * total energy : -163.2993111 Eh change -0.3384155E-04 Eh gradient norm : 0.0018147 Eh/α predicted -0.1912680E-04 ( -43.48%) displ. norm : 0.1355146 α lambda -0.2195011E-04 maximum displ.: 0.0656615 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -165.4153993 -0.165415E+03 0.352E-02 0.12 0.0 T 2 -165.4118663 0.353302E-02 0.143E-01 0.15 1.0 T 3 -165.4155026 -0.363635E-02 0.187E-02 0.12 1.0 T 4 -165.4154380 0.645811E-04 0.350E-02 0.12 1.0 T 5 -165.4155171 -0.790666E-04 0.995E-03 0.12 1.0 T 6 -165.4155190 -0.194218E-05 0.275E-03 0.12 3.7 T 7 -165.4155191 -0.511778E-07 0.978E-04 0.12 10.3 T 8 -165.4155192 -0.130401E-06 0.418E-04 0.12 24.2 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.045 sec * total energy : -163.2993326 Eh change -0.2145664E-04 Eh gradient norm : 0.0019845 Eh/α predicted -0.1106627E-04 ( -48.42%) displ. norm : 0.1361783 α lambda 0.2511687E-05 maximum displ.: 0.0659984 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -165.4156414 -0.165416E+03 0.356E-02 0.12 0.0 T 2 -165.4119045 0.373686E-02 0.146E-01 0.15 1.0 T 3 -165.4157503 -0.384575E-02 0.187E-02 0.12 1.0 T 4 -165.4156802 0.700762E-04 0.357E-02 0.12 1.0 T 5 -165.4157633 -0.831272E-04 0.100E-02 0.12 1.0 T 6 -165.4157652 -0.189215E-05 0.283E-03 0.12 3.6 T 7 -165.4157653 -0.356306E-07 0.103E-03 0.12 9.8 T 8 -165.4157654 -0.152621E-06 0.422E-04 0.12 23.9 T 9 -165.4157654 -0.602253E-08 0.320E-04 0.12 31.5 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.045 sec * total energy : -163.2993311 Eh change 0.1449605E-05 Eh gradient norm : 0.0033619 Eh/α predicted 0.1266067E-05 ( -12.66%) displ. norm : 0.0489016 α lambda -0.2565606E-04 maximum displ.: 0.0198013 α in ANC's #11, #10, #9, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -165.4152254 -0.165415E+03 0.169E-02 0.12 0.0 T 2 -165.4133896 0.183574E-02 0.982E-02 0.12 1.0 T 3 -165.4152674 -0.187775E-02 0.654E-03 0.12 1.5 T 4 -165.4152641 0.331198E-05 0.876E-03 0.12 1.2 T 5 -165.4152664 -0.233059E-05 0.312E-03 0.12 3.2 T 6 -165.4152678 -0.135137E-05 0.134E-03 0.12 7.5 T 7 -165.4152679 -0.110447E-06 0.535E-04 0.12 18.9 T 8 -165.4152679 -0.144769E-07 0.347E-04 0.12 29.1 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.045 sec * total energy : -163.2993489 Eh change -0.1773428E-04 Eh gradient norm : 0.0018124 Eh/α predicted -0.1286195E-04 ( -27.47%) displ. norm : 0.0729886 α lambda -0.1533540E-04 maximum displ.: 0.0264677 α in ANC's #2, #1, #9, ... * RMSD in coord.: 0.4897320 α energy gain -0.2134984E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9588447059274412E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010229 0.010346 0.010403 0.010497 0.010579 0.010826 0.010841 0.010995 0.011199 0.011373 0.011742 Highest eigenvalues 2.227074 2.238425 2.252503 2.268858 2.310571 2.333615 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -165.4142287 -0.165414E+03 0.242E-02 0.13 0.0 T 2 -165.4109570 0.327173E-02 0.131E-01 0.12 1.0 T 3 -165.4142978 -0.334083E-02 0.127E-02 0.12 1.0 T 4 -165.4143022 -0.437525E-05 0.137E-02 0.13 1.0 T 5 -165.4143060 -0.387580E-05 0.887E-03 0.12 1.1 T 6 -165.4143066 -0.504904E-06 0.347E-03 0.12 2.9 T 7 -165.4143074 -0.882570E-06 0.962E-04 0.12 10.5 T 8 -165.4143075 -0.528325E-07 0.477E-04 0.12 21.2 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.045 sec * total energy : -163.2993615 Eh change -0.1262409E-04 Eh gradient norm : 0.0014598 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0270370 α lambda -0.7195182E-05 maximum displ.: 0.0160569 α in ANC's #1, #9, #16, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -165.4151895 -0.165415E+03 0.818E-03 0.12 0.0 T 2 -165.4148587 0.330869E-03 0.422E-02 0.13 1.0 T 3 -165.4151966 -0.337908E-03 0.498E-03 0.12 2.0 T 4 -165.4151954 0.117526E-05 0.614E-03 0.12 1.6 T 5 -165.4151977 -0.229623E-05 0.420E-03 0.12 2.4 T 6 -165.4151983 -0.629740E-06 0.115E-03 0.12 8.8 T 7 -165.4151984 -0.109077E-06 0.332E-04 0.12 30.4 T 8 -165.4151984 -0.306207E-08 0.188E-04 0.12 53.8 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.046 sec * total energy : -163.2993689 Eh change -0.7430629E-05 Eh gradient norm : 0.0004835 Eh/α predicted -0.3904732E-05 ( -47.45%) displ. norm : 0.0445297 α lambda -0.5686312E-05 maximum displ.: 0.0267751 α in ANC's #1, #9, #11, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -165.4154410 -0.165415E+03 0.794E-03 0.12 0.0 T 2 -165.4154088 0.321592E-04 0.161E-02 0.12 1.0 T 3 -165.4154261 -0.173174E-04 0.983E-03 0.12 1.0 T 4 -165.4154329 -0.679362E-05 0.900E-03 0.12 1.1 T 5 -165.4154418 -0.889062E-05 0.569E-03 0.12 1.8 T 6 -165.4154421 -0.235203E-06 0.131E-03 0.12 7.7 T 7 -165.4154422 -0.120793E-06 0.431E-04 0.12 23.4 T 8 -165.4154422 -0.492184E-08 0.135E-04 0.12 74.9 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.045 sec * total energy : -163.2993753 Eh change -0.6332032E-05 Eh gradient norm : 0.0008294 Eh/α predicted -0.2857156E-05 ( -54.88%) displ. norm : 0.0863622 α lambda -0.8613879E-05 maximum displ.: 0.0503600 α in ANC's #1, #9, #11, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -165.4152857 -0.165415E+03 0.132E-02 0.12 0.0 T 2 -165.4151766 0.109135E-03 0.284E-02 0.12 1.0 T 3 -165.4152451 -0.685335E-04 0.165E-02 0.12 1.0 T 4 -165.4152678 -0.227046E-04 0.157E-02 0.12 1.0 T 5 -165.4152881 -0.203060E-04 0.810E-03 0.12 1.2 T 6 -165.4152896 -0.148758E-05 0.190E-03 0.12 5.3 T 7 -165.4152897 -0.161295E-06 0.728E-04 0.12 13.9 T 8 -165.4152898 -0.276570E-07 0.269E-04 0.12 37.5 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.045 sec * total energy : -163.2993843 Eh change -0.9023229E-05 Eh gradient norm : 0.0011833 Eh/α predicted -0.4321415E-05 ( -52.11%) displ. norm : 0.0977791 α lambda -0.8025082E-05 maximum displ.: 0.0574812 α in ANC's #1, #9, #11, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -165.4149117 -0.165415E+03 0.146E-02 0.12 0.0 T 2 -165.4145857 0.326068E-03 0.437E-02 0.12 1.0 T 3 -165.4148842 -0.298496E-03 0.161E-02 0.12 1.0 T 4 -165.4149147 -0.305265E-04 0.110E-02 0.12 1.0 T 5 -165.4149185 -0.378268E-05 0.102E-02 0.12 1.0 T 6 -165.4149201 -0.157761E-05 0.202E-03 0.12 5.0 T 7 -165.4149203 -0.201876E-06 0.642E-04 0.12 15.7 T 8 -165.4149203 -0.317056E-08 0.232E-04 0.12 43.6 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.045 sec * total energy : -163.2993925 Eh change -0.8207475E-05 Eh gradient norm : 0.0010145 Eh/α predicted -0.4032589E-05 ( -50.87%) displ. norm : 0.1002631 α lambda -0.7471928E-05 maximum displ.: 0.0608146 α in ANC's #1, #9, #6, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -165.4147563 -0.165415E+03 0.117E-02 0.12 0.0 T 2 -165.4147526 0.374842E-05 0.125E-02 0.12 1.0 T 3 -165.4147341 0.185036E-04 0.126E-02 0.12 1.0 T 4 -165.4146704 0.636430E-04 0.221E-02 0.12 1.0 T 5 -165.4147569 -0.865082E-04 0.270E-03 0.12 3.7 T 6 -165.4147572 -0.318889E-06 0.137E-03 0.12 7.4 T 7 -165.4147573 -0.231473E-07 0.603E-04 0.12 16.7 T 8 -165.4147573 -0.104473E-07 0.386E-04 0.12 26.1 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.045 sec * total energy : -163.2994004 Eh change -0.7927373E-05 Eh gradient norm : 0.0006946 Eh/α predicted -0.3752781E-05 ( -52.66%) displ. norm : 0.0847130 α lambda -0.5750856E-05 maximum displ.: 0.0539976 α in ANC's #1, #9, #6, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -165.4146516 -0.165415E+03 0.106E-02 0.12 0.0 T 2 -165.4145415 0.110043E-03 0.254E-02 0.12 1.0 T 3 -165.4146284 -0.868464E-04 0.128E-02 0.12 1.0 T 4 -165.4146516 -0.232471E-04 0.898E-03 0.12 1.1 T 5 -165.4146539 -0.229282E-05 0.493E-03 0.12 2.0 T 6 -165.4146547 -0.815562E-06 0.910E-04 0.12 11.1 T 7 -165.4146547 -0.300506E-07 0.342E-04 0.12 29.5 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.045 sec * total energy : -163.2994072 Eh change -0.6800837E-05 Eh gradient norm : 0.0006573 Eh/α predicted -0.2886238E-05 ( -57.56%) displ. norm : 0.0851069 α lambda -0.5617840E-05 maximum displ.: 0.0560793 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -165.4146735 -0.165415E+03 0.156E-02 0.12 0.0 T 2 -165.4136809 0.992596E-03 0.729E-02 0.13 1.0 T 3 -165.4146940 -0.101311E-02 0.850E-03 0.12 1.2 T 4 -165.4146959 -0.189455E-05 0.107E-02 0.12 1.0 T 5 -165.4146999 -0.400717E-05 0.633E-03 0.12 1.6 T 6 -165.4147004 -0.513212E-06 0.906E-04 0.12 11.1 T 7 -165.4147005 -0.478846E-07 0.586E-04 0.12 17.2 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.045 sec * total energy : -163.2994138 Eh change -0.6592984E-05 Eh gradient norm : 0.0006621 Eh/α predicted -0.2821798E-05 ( -57.20%) displ. norm : 0.0872898 α lambda -0.5263551E-05 maximum displ.: 0.0591880 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -165.4147713 -0.165415E+03 0.175E-02 0.12 0.0 T 2 -165.4134211 0.135020E-02 0.848E-02 0.13 1.0 T 3 -165.4148028 -0.138173E-02 0.859E-03 0.12 1.2 T 4 -165.4148048 -0.196437E-05 0.107E-02 0.12 1.0 T 5 -165.4148081 -0.324626E-05 0.569E-03 0.12 1.8 T 6 -165.4148086 -0.545846E-06 0.104E-03 0.12 9.7 T 7 -165.4148086 -0.153273E-07 0.417E-04 0.12 24.2 T 8 -165.4148086 -0.928981E-08 0.241E-04 0.12 41.9 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.045 sec * total energy : -163.2994200 Eh change -0.6158375E-05 Eh gradient norm : 0.0006029 Eh/α predicted -0.2644653E-05 ( -57.06%) displ. norm : 0.0821645 α lambda -0.4742916E-05 maximum displ.: 0.0562879 α in ANC's #1, #2, #7, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -165.4148091 -0.165415E+03 0.161E-02 0.12 0.0 T 2 -165.4137468 0.106231E-02 0.750E-02 0.13 1.0 T 3 -165.4148301 -0.108333E-02 0.883E-03 0.12 1.1 T 4 -165.4148362 -0.607533E-05 0.780E-03 0.12 1.3 T 5 -165.4148365 -0.362719E-06 0.594E-03 0.12 1.7 T 6 -165.4148377 -0.113591E-05 0.844E-04 0.12 12.0 T 7 -165.4148377 -0.229715E-07 0.623E-04 0.12 16.2 T 8 -165.4148377 -0.154805E-07 0.250E-04 0.12 40.4 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.045 sec * total energy : -163.2994260 Eh change -0.5992737E-05 Eh gradient norm : 0.0005238 Eh/α predicted -0.2383263E-05 ( -60.23%) displ. norm : 0.0877565 α lambda -0.5171726E-05 maximum displ.: 0.0613027 α in ANC's #1, #2, #7, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -165.4148741 -0.165415E+03 0.147E-02 0.12 0.0 T 2 -165.4144078 0.466237E-03 0.502E-02 0.13 1.0 T 3 -165.4148646 -0.456749E-03 0.126E-02 0.12 1.0 T 4 -165.4148845 -0.199278E-04 0.887E-03 0.12 1.1 T 5 -165.4148860 -0.148218E-05 0.250E-03 0.12 4.0 T 6 -165.4148862 -0.194293E-06 0.177E-03 0.12 5.7 T 7 -165.4148863 -0.665733E-07 0.457E-04 0.12 22.1 T 8 -165.4148863 -0.337985E-08 0.256E-04 0.12 39.4 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.045 sec * total energy : -163.2994326 Eh change -0.6631116E-05 Eh gradient norm : 0.0005397 Eh/α predicted -0.2597237E-05 ( -60.83%) displ. norm : 0.0773177 α lambda -0.4725923E-05 maximum displ.: 0.0550895 α in ANC's #1, #2, #15, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -165.4149060 -0.165415E+03 0.125E-02 0.12 0.0 T 2 -165.4148760 0.300263E-04 0.162E-02 0.12 1.0 T 3 -165.4148178 0.581997E-04 0.221E-02 0.12 1.0 T 4 -165.4148933 -0.755976E-04 0.121E-02 0.12 1.0 T 5 -165.4149069 -0.135437E-04 0.225E-03 0.12 4.5 T 6 -165.4149070 -0.873256E-07 0.952E-04 0.12 10.6 T 7 -165.4149070 -0.923421E-08 0.414E-04 0.12 24.4 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.045 sec * total energy : -163.2994387 Eh change -0.6062776E-05 Eh gradient norm : 0.0004995 Eh/α predicted -0.2371987E-05 ( -60.88%) displ. norm : 0.0696321 α lambda -0.4481346E-05 maximum displ.: 0.0500549 α in ANC's #1, #2, #12, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -165.4149041 -0.165415E+03 0.124E-02 0.12 0.0 T 2 -165.4147973 0.106778E-03 0.250E-02 0.12 1.0 T 3 -165.4148675 -0.701849E-04 0.155E-02 0.12 1.0 T 4 -165.4149043 -0.368410E-04 0.102E-02 0.12 1.0 T 5 -165.4149067 -0.230950E-05 0.322E-03 0.12 3.1 T 6 -165.4149069 -0.198823E-06 0.107E-03 0.12 9.5 T 7 -165.4149069 -0.225307E-07 0.376E-04 0.12 26.9 T 8 -165.4149069 -0.506293E-08 0.257E-04 0.12 39.3 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.045 sec * total energy : -163.2994446 Eh change -0.5900509E-05 Eh gradient norm : 0.0004148 Eh/α predicted -0.2246425E-05 ( -61.93%) displ. norm : 0.0690377 α lambda -0.4658154E-05 maximum displ.: 0.0486038 α in ANC's #1, #2, #12, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -165.4148992 -0.165415E+03 0.129E-02 0.12 0.0 T 2 -165.4147395 0.159640E-03 0.300E-02 0.12 1.0 T 3 -165.4148746 -0.135053E-03 0.137E-02 0.12 1.0 T 4 -165.4149012 -0.265966E-04 0.108E-02 0.12 1.0 T 5 -165.4149031 -0.193190E-05 0.148E-03 0.12 6.8 T 6 -165.4149033 -0.170655E-06 0.879E-04 0.12 11.5 T 7 -165.4149033 -0.896574E-08 0.340E-04 0.12 29.7 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.045 sec * total energy : -163.2994508 Eh change -0.6260816E-05 Eh gradient norm : 0.0003793 Eh/α predicted -0.2337702E-05 ( -62.66%) displ. norm : 0.0777780 α lambda -0.5349951E-05 maximum displ.: 0.0533317 α in ANC's #1, #3, #12, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -165.4149093 -0.165415E+03 0.145E-02 0.13 0.0 T 2 -165.4146884 0.220914E-03 0.349E-02 0.12 1.0 T 3 -165.4148871 -0.198689E-03 0.139E-02 0.13 1.0 T 4 -165.4149137 -0.266055E-04 0.868E-03 0.12 1.2 T 5 -165.4149148 -0.111524E-05 0.130E-03 0.12 7.8 T 6 -165.4149149 -0.958850E-07 0.739E-04 0.12 13.7 T 7 -165.4149149 -0.829019E-08 0.561E-04 0.12 18.0 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.045 sec * total energy : -163.2994580 Eh change -0.7200612E-05 Eh gradient norm : 0.0004151 Eh/α predicted -0.2684122E-05 ( -62.72%) displ. norm : 0.0892256 α lambda -0.5953054E-05 maximum displ.: 0.0607451 α in ANC's #1, #3, #12, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -165.4148889 -0.165415E+03 0.154E-02 0.13 0.0 T 2 -165.4148227 0.661709E-04 0.208E-02 0.12 1.0 T 3 -165.4147781 0.446269E-04 0.249E-02 0.13 1.0 T 4 -165.4148872 -0.109122E-03 0.106E-02 0.13 1.0 T 5 -165.4148905 -0.329706E-05 0.330E-03 0.13 3.1 T 6 -165.4148908 -0.294275E-06 0.151E-03 0.13 6.7 T 7 -165.4148908 -0.726955E-07 0.351E-04 0.13 28.8 T 8 -165.4148908 -0.230619E-08 0.260E-04 0.13 38.9 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.045 sec * total energy : -163.2994659 Eh change -0.7904924E-05 Eh gradient norm : 0.0004820 Eh/α predicted -0.2988508E-05 ( -62.19%) displ. norm : 0.0923224 α lambda -0.5772353E-05 maximum displ.: 0.0639170 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -165.4149077 -0.165415E+03 0.151E-02 0.13 0.0 T 2 -165.4149050 0.276169E-05 0.103E-02 0.13 1.0 T 3 -165.4147647 0.140227E-03 0.306E-02 0.12 1.0 T 4 -165.4148674 -0.102637E-03 0.166E-02 0.13 1.0 T 5 -165.4149068 -0.393920E-04 0.477E-03 0.13 2.1 T 6 -165.4149081 -0.129966E-05 0.964E-04 0.13 10.5 T 7 -165.4149081 -0.222029E-07 0.242E-04 0.13 41.8 T 8 -165.4149081 -0.105132E-08 0.169E-04 0.13 59.7 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.045 sec * total energy : -163.2994736 Eh change -0.7664770E-05 Eh gradient norm : 0.0004477 Eh/α predicted -0.2898728E-05 ( -62.18%) displ. norm : 0.0858484 α lambda -0.5211240E-05 maximum displ.: 0.0617205 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -165.4149319 -0.165415E+03 0.134E-02 0.13 0.0 T 2 -165.4148334 0.984291E-04 0.244E-02 0.13 1.0 T 3 -165.4148779 -0.444484E-04 0.183E-02 0.13 1.0 T 4 -165.4149264 -0.485318E-04 0.137E-02 0.13 1.0 T 5 -165.4149343 -0.784801E-05 0.530E-03 0.13 1.9 T 6 -165.4149348 -0.509458E-06 0.902E-04 0.13 11.2 T 7 -165.4149348 -0.216745E-07 0.271E-04 0.13 37.2 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.045 sec * total energy : -163.2994807 Eh change -0.7065649E-05 Eh gradient norm : 0.0003519 Eh/α predicted -0.2616034E-05 ( -62.98%) displ. norm : 0.0801331 α lambda -0.4988612E-05 maximum displ.: 0.0593052 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -165.4149485 -0.165415E+03 0.119E-02 0.13 0.0 T 2 -165.4147702 0.178243E-03 0.314E-02 0.13 1.0 T 3 -165.4149308 -0.160503E-03 0.123E-02 0.13 1.0 T 4 -165.4149509 -0.201277E-04 0.102E-02 0.13 1.0 T 5 -165.4149531 -0.222243E-05 0.403E-03 0.13 2.5 T 6 -165.4149535 -0.392227E-06 0.656E-04 0.13 15.4 T 7 -165.4149535 -0.232085E-07 0.183E-04 0.13 55.3 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.045 sec * total energy : -163.2994875 Eh change -0.6884522E-05 Eh gradient norm : 0.0002766 Eh/α predicted -0.2504044E-05 ( -63.63%) displ. norm : 0.0815650 α lambda -0.5263791E-05 maximum displ.: 0.0610938 α in ANC's #1, #5, #4, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -165.4149425 -0.165415E+03 0.120E-02 0.13 0.0 T 2 -165.4146443 0.298275E-03 0.402E-02 0.13 1.0 T 3 -165.4149370 -0.292719E-03 0.102E-02 0.13 1.0 T 4 -165.4149495 -0.124940E-04 0.882E-03 0.13 1.1 T 5 -165.4149506 -0.115005E-05 0.392E-03 0.13 2.6 T 6 -165.4149510 -0.421756E-06 0.821E-04 0.13 12.3 T 7 -165.4149511 -0.291382E-07 0.269E-04 0.13 37.5 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.045 sec * total energy : -163.2994949 Eh change -0.7317271E-05 Eh gradient norm : 0.0002635 Eh/α predicted -0.2642834E-05 ( -63.88%) displ. norm : 0.0924972 α lambda -0.5842268E-05 maximum displ.: 0.0692408 α in ANC's #1, #5, #8, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -165.4149321 -0.165415E+03 0.130E-02 0.13 0.0 T 2 -165.4145976 0.334500E-03 0.427E-02 0.14 1.0 T 3 -165.4149254 -0.327836E-03 0.110E-02 0.13 1.0 T 4 -165.4149392 -0.138192E-04 0.101E-02 0.13 1.0 T 5 -165.4149412 -0.199607E-05 0.422E-03 0.13 2.4 T 6 -165.4149417 -0.524789E-06 0.822E-04 0.13 12.3 T 7 -165.4149418 -0.375752E-07 0.290E-04 0.13 34.9 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.045 sec * total energy : -163.2995031 Eh change -0.8285720E-05 Eh gradient norm : 0.0003069 Eh/α predicted -0.2936529E-05 ( -64.56%) displ. norm : 0.1007182 α lambda -0.6279609E-05 maximum displ.: 0.0757175 α in ANC's #1, #8, #5, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -165.4149114 -0.165415E+03 0.133E-02 0.13 0.0 T 2 -165.4146649 0.246518E-03 0.371E-02 0.14 1.0 T 3 -165.4148936 -0.228743E-03 0.130E-02 0.13 1.0 T 4 -165.4149155 -0.218520E-04 0.106E-02 0.13 1.0 T 5 -165.4149181 -0.263027E-05 0.396E-03 0.13 2.6 T 6 -165.4149186 -0.523024E-06 0.102E-03 0.13 9.9 T 7 -165.4149187 -0.463442E-07 0.358E-04 0.13 28.2 T 8 -165.4149187 -0.155305E-08 0.234E-04 0.13 43.2 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.045 sec * total energy : -163.2995121 Eh change -0.8948104E-05 Eh gradient norm : 0.0003393 Eh/α predicted -0.3155951E-05 ( -64.73%) displ. norm : 0.1020768 α lambda -0.6408697E-05 maximum displ.: 0.0772997 α in ANC's #1, #8, #5, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -165.4149024 -0.165415E+03 0.132E-02 0.13 0.0 T 2 -165.4147385 0.163867E-03 0.307E-02 0.14 1.0 T 3 -165.4148748 -0.136331E-03 0.144E-02 0.13 1.0 T 4 -165.4149028 -0.279313E-04 0.111E-02 0.13 1.0 T 5 -165.4149068 -0.404062E-05 0.371E-03 0.13 2.7 T 6 -165.4149073 -0.466286E-06 0.123E-03 0.13 8.2 T 7 -165.4149073 -0.474998E-07 0.393E-04 0.13 25.7 T 8 -165.4149073 -0.347256E-08 0.229E-04 0.13 44.1 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.045 sec * total energy : -163.2995213 Eh change -0.9201098E-05 Eh gradient norm : 0.0003673 Eh/α predicted -0.3223059E-05 ( -64.97%) displ. norm : 0.0966907 α lambda -0.6297926E-05 maximum displ.: 0.0738564 α in ANC's #1, #8, #5, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ 1 -165.4148969 -0.165415E+03 0.122E-02 0.13 0.0 T 2 -165.4148503 0.465790E-04 0.178E-02 0.14 1.0 T 3 -165.4148340 0.163280E-04 0.190E-02 0.13 1.0 T 4 -165.4148921 -0.581384E-04 0.105E-02 0.13 1.0 T 5 -165.4148982 -0.610030E-05 0.217E-03 0.13 4.6 T 6 -165.4148984 -0.151813E-06 0.147E-03 0.13 6.9 T 7 -165.4148984 -0.622955E-07 0.370E-04 0.13 27.3 T 8 -165.4148984 -0.301173E-08 0.196E-04 0.13 51.5 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.045 sec * total energy : -163.2995302 Eh change -0.8922980E-05 Eh gradient norm : 0.0003372 Eh/α predicted -0.3165903E-05 ( -64.52%) displ. norm : 0.0822972 α lambda -0.5504514E-05 maximum displ.: 0.0635028 α in ANC's #1, #8, #6, ... ........................................................................ .............................. CYCLE 91 .............................. ........................................................................ 1 -165.4149084 -0.165415E+03 0.106E-02 0.13 0.0 T 2 -165.4149036 0.488496E-05 0.893E-03 0.14 1.1 T 3 -165.4148387 0.648982E-04 0.198E-02 0.13 1.0 T 4 -165.4148911 -0.524864E-04 0.116E-02 0.14 1.0 T 5 -165.4149087 -0.175428E-04 0.116E-03 0.13 8.7 T 6 -165.4149087 -0.340468E-07 0.707E-04 0.13 14.3 T 7 -165.4149087 -0.180853E-07 0.425E-04 0.13 23.8 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.045 sec * total energy : -163.2995381 Eh change -0.7855513E-05 Eh gradient norm : 0.0002827 Eh/α predicted -0.2761861E-05 ( -64.84%) displ. norm : 0.0734787 α lambda -0.5055974E-05 maximum displ.: 0.0570312 α in ANC's #1, #8, #6, ... ........................................................................ .............................. CYCLE 92 .............................. ........................................................................ 1 -165.4149034 -0.165415E+03 0.974E-03 0.14 0.0 T 2 -165.4149030 0.353251E-06 0.670E-03 0.14 1.5 T 3 -165.4148912 0.118108E-04 0.112E-02 0.14 1.0 T 4 -165.4148731 0.181343E-04 0.133E-02 0.13 1.0 T 5 -165.4149017 -0.285934E-04 0.448E-03 0.14 2.3 T 6 -165.4149035 -0.182130E-05 0.558E-04 0.14 18.1 T 7 -165.4149035 -0.135530E-07 0.268E-04 0.14 37.7 T 8 -165.4149035 -0.164124E-08 0.192E-04 0.14 52.6 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.045 sec * total energy : -163.2995452 Eh change -0.7171813E-05 Eh gradient norm : 0.0002071 Eh/α predicted -0.2536390E-05 ( -64.63%) displ. norm : 0.0681624 α lambda -0.4648895E-05 maximum displ.: 0.0532213 α in ANC's #1, #8, #6, ... * RMSD in coord.: 0.1803102 α energy gain -0.1963680E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9700638785488183E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010213 0.010320 0.010414 0.010510 0.010602 0.010802 0.010850 0.010971 0.011217 0.011369 0.011607 Highest eigenvalues 2.226860 2.240460 2.252202 2.268576 2.312383 2.332637 ........................................................................ .............................. CYCLE 93 .............................. ........................................................................ 1 -165.4148965 -0.165415E+03 0.920E-03 0.14 0.0 T 2 -165.4148963 0.124054E-06 0.617E-03 0.14 1.6 T 3 -165.4148940 0.228672E-05 0.976E-03 0.14 1.0 T 4 -165.4148955 -0.143907E-05 0.607E-03 0.14 1.7 T 5 -165.4148954 0.595911E-07 0.249E-03 0.14 4.1 T 6 -165.4148964 -0.997768E-06 0.982E-04 0.14 10.3 T 7 -165.4148966 -0.171974E-06 0.215E-04 0.14 47.0 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.045 sec * total energy : -163.2995518 Eh change -0.6540905E-05 Eh gradient norm : 0.0001884 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0194005 α lambda -0.5351244E-07 maximum displ.: 0.0175951 α in ANC's #1, #5, #19, ... ........................................................................ .............................. CYCLE 94 .............................. ........................................................................ 1 -165.4149025 -0.165415E+03 0.203E-03 0.14 0.0 T 2 -165.4149023 0.259608E-06 0.192E-03 0.14 5.3 T 3 -165.4149004 0.184973E-05 0.353E-03 0.14 2.9 T 4 -165.4149020 -0.153064E-05 0.231E-03 0.14 4.4 T 5 -165.4149025 -0.572108E-06 0.919E-04 0.14 11.0 T 6 -165.4149026 -0.398870E-07 0.397E-04 0.14 25.5 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.045 sec * total energy : -163.2995543 Eh change -0.2514146E-05 Eh gradient norm : 0.0001569 Eh/α predicted -0.8965904E-06 ( -64.34%) displ. norm : 0.0300713 α lambda -0.2503909E-05 maximum displ.: 0.0240874 α in ANC's #1, #5, #4, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 94 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0469088 Eh -29.4357 kcal/mol total RMSD : 1.9073630 a0 1.0093 Å total power (kW/mol): -1.3102039 (step) -5.7546 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 21.402 sec optimizer setup ... 0 min, 0.001 sec ( 0.004%) model hessian ... 0 min, 0.547 sec ( 2.555%) ANC generation ... 0 min, 0.051 sec ( 0.240%) coordinate transformation ... 0 min, 0.008 sec ( 0.036%) single point calculation ... 0 min, 20.591 sec ( 96.210%) optimization log ... 0 min, 0.035 sec ( 0.166%) hessian update ... 0 min, 0.009 sec ( 0.044%) rational function ... 0 min, 0.022 sec ( 0.104%) ================ final structure: ================ 98 xtb: 6.5.1 (b24c23e) N -2.20809070332931 3.09756880847622 6.87151642581851 Mo -2.27426465906018 1.63683775697304 5.60759667503319 N -3.03180442591064 0.10237547985609 6.47662330403416 C -2.39676661839528 -0.75422675184432 7.46193610552759 C -1.41048719190583 0.09858267984948 8.24413713565127 N -0.74965030227564 1.01452315021653 7.31030239690999 C -0.24860049899146 2.20813598775711 8.00744981665572 C -0.88240373347452 3.45578544081717 7.36689184796253 C 0.31645676094301 0.33777120576053 6.56963361443284 C 0.71650257939902 1.24826315811148 5.41920725145029 N -0.49568762433283 1.80214211749300 4.84216642290049 H -0.26286129353409 3.81534879013268 6.53397313824700 H -0.93838764439846 4.25383296181613 8.11298182876020 H 0.84118872100896 2.26665143317388 7.96321815766733 H -0.53846624982343 2.16911179394486 9.05946429044139 H 1.27001707617934 0.66590570119700 4.67043080057038 H 1.37815011852972 2.06069314910505 5.75593006730545 H -0.08222031585822 -0.59524442909870 6.15731207198697 H 1.17242627062273 0.10889313735179 7.21874158925203 H -3.13720598495713 -1.17571583195563 8.15204360351356 H -1.90205005135159 -1.59703026323067 6.95522285125951 H -1.98027047677178 0.69411897182383 8.96337233226975 H -0.68042741553639 -0.51871489979612 8.78172926252408 C -3.22645954937350 3.95573743119413 7.43431713007821 C -3.03117392642386 5.46080836509413 7.09354863613705 O -4.06711765503811 5.98593736936223 6.27089380381342 C -4.04057928635445 5.66655940315294 4.97341305329781 O -3.15645840714791 4.96622331993738 4.48591003098029 C -5.12214671706043 6.30100616083756 4.21324685002977 N -5.55762213955561 7.46701142176487 4.68725060103043 C -6.51519645865760 8.07969867011260 4.00560627994024 N -7.07979330407257 7.69048879905386 2.89198956659316 C -6.67273439013031 6.50492676926473 2.38584017836626 C -7.27646589094630 6.02153431617976 1.21076474987205 C -6.90463134937430 4.80662789945342 0.69662395709057 C -5.91226148922772 4.04592167092599 1.32325757267331 C -5.28896186138791 4.50484014211192 2.45765835430869 C -5.65171903084650 5.73925779133151 3.01704816767983 C -0.24004505499202 2.18680334934738 3.47040652358500 C -1.42770409598580 2.84811563483875 2.77779341738273 O -2.30441745571546 1.96467067580338 2.07515257735404 C -2.89612927388323 0.91780495861974 2.70387538629867 O -2.48462771748820 0.49137540367678 3.81022570707855 C -4.05550904171020 0.35410085023391 2.06790156675892 N -4.73925228374422 -0.46973554910003 2.88875675032436 C -5.89854833101861 -0.94248328816094 2.46473780419837 N -6.49251313146652 -0.68750447450735 1.32685493470843 C -5.81921132616744 0.09162930741252 0.44633166510656 C -6.40345033703957 0.34775680424108 -0.80736169541398 C -5.72737755186990 1.08478772905814 -1.74532767996988 C -4.44999607001136 1.58225058850134 -1.46620617820222 C -3.86148643303769 1.36395941634594 -0.24286044534831 C -4.53575134002228 0.63605939092101 0.74900110586753 C -4.31703309725745 -0.43283359523291 6.07845940448832 C -5.48411319095892 0.14093186121803 6.90194867541634 O -5.79775129896239 1.47930624749458 6.53671432256520 C -6.53166047930543 1.62348551996829 5.39723631281366 O -6.91430365609786 0.64591979061750 4.76085862025915 C -6.88929344149254 3.00399165438438 5.11661932105233 N -6.32503054825922 3.94731574661201 5.89540859680246 C -6.91071112591521 5.13774373538070 5.91147616512543 N -7.98790508936037 5.51186110085167 5.27229813479259 C -8.47003647413364 4.64880235657828 4.34014745562221 C -9.54143503470476 5.05113459707738 3.53049382370847 C -10.02724632347265 4.20624445416447 2.56164872524633 C -9.46219722444703 2.94344301976636 2.37802586779961 C -8.42275277597928 2.51625144876784 3.17295112231572 C -7.91508074551562 3.34656851927698 4.18054676246678 H -3.22342059284184 3.85048787303259 8.52970002903356 H -4.21302279467881 3.64821264508395 7.07467159739390 H -2.07655099252543 5.60568723043426 6.57562424088689 H -3.07457981281870 6.08159116367148 7.98936314010626 H -6.85025273273984 9.02450344838351 4.41602211633339 H -8.04042412249147 6.62642488339618 0.74977401730452 H -7.37650946234545 4.42537993037188 -0.19555442739528 H -5.63142268686406 3.08949304186451 0.90887912489034 H -4.51146780681463 3.92070162094046 2.92576108309207 H 0.05474385552908 1.30060810002646 2.87985122892227 H 0.59742118858598 2.90037710713411 3.44504582868396 H -1.07563534909234 3.50957191192189 1.98198676656793 H -2.00008572277751 3.44309421814099 3.50673655397886 H -6.42043836779555 -1.59467889207256 3.15311078998297 H -7.38068045719274 -0.06628682415037 -0.99840952288671 H -6.17552884380328 1.27648742265717 -2.70831597092624 H -3.92124620676440 2.14570996840569 -2.21954416077868 H -2.87813830600681 1.75160465169215 -0.03612355684812 H -4.50190285238582 -0.22289702141307 5.01876672621908 H -4.32420566022556 -1.52266498307307 6.20428193113755 H -6.37004123172103 -0.48585569990161 6.74725177803002 H -5.23503697305308 0.19740648770303 7.96472320042711 H -6.47745290141749 5.86219101463338 6.58746668904878 H -9.94127396799033 6.04161958960616 3.67924369661336 H -10.84647540220577 4.52116369302317 1.93362467501767 H -9.83999850760736 2.29152086433180 1.60523380196918 H -7.99257822875623 1.53717127310986 3.02986077814004 N -3.83143439382021 2.33745860121772 4.81938796350315 H -4.36011617413699 1.90956174656542 4.07361900888267 H -4.38079042448180 3.09041560148929 5.19799720037364 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9328 N1-C8=1.4599 N1-C24=1.4458 Mo2-N1=1.9328 Mo2-N3=1.9193 Mo2-N6=2.3687 Mo2-N11=1.9433 Mo2-O43=2.1417 Mo2-N96=1.8807 N3-Mo2=1.9193 N3-C4=1.4519 N3-C54=1.4480 C4-N3=1.4519 C4-C5=1.5205 C4-H20=1.0964 C4-H21=1.1008 C5-C4=1.5205 C5-N6=1.4655 C5-H22=1.0939 C5-H23=1.0968 N6-Mo2=2.3687 N6-C5=1.4655 N6-C7=1.4703 N6-C9=1.4640 C7-N6=1.4703 C7-C8=1.5390 C7-H14=1.0923 C7-H15=1.0919 C8-N1=1.4599 C8-C7=1.5390 C8-H12=1.0986 C8-H13=1.0939 C9-N6=1.4640 C9-C10=1.5207 C9-H18=1.0952 C9-H19=1.0984 C10-C9=1.5207 C10-N11=1.4523 C10-H16=1.0983 C10-H17=1.1005 N11-Mo2=1.9433 N11-C10=1.4523 N11-C39=1.4474 H12-C8=1.0986 H13-C8=1.0939 H14-C7=1.0923 H15-C7=1.0919 H16-C10=1.0983 H17-C10=1.1005 H18-C9=1.0952 H19-C9=1.0984 H20-C4=1.0964 H21-C4=1.1008 H22-C5=1.0939 H23-C5=1.0968 C24-N1=1.4458 C24-C25=1.5555 C24-H69=1.1004 C24-H70=1.0942 C25-C24=1.5555 C25-O26=1.4233 C25-H71=1.0957 C25-H72=1.0908 O26-C25=1.4233 O26-C27=1.3365 C27-O26=1.3365 C27-O28=1.2287 C27-C29=1.4663 O28-C27=1.2287 C29-C27=1.4663 C29-N30=1.3319 C29-C38=1.4237 N30-C29=1.3319 N30-C31=1.3255 C31-N30=1.3255 C31-N32=1.3078 C31-H73=1.0832 N32-C31=1.3078 N32-C33=1.3518 C33-N32=1.3518 C33-C34=1.4068 C33-C38=1.4238 C34-C33=1.4068 C34-C35=1.3706 C34-H74=1.0780 C35-C34=1.3706 C35-C36=1.3986 C35-H75=1.0789 C36-C35=1.3986 C36-C37=1.3733 C36-H76=1.0795 C37-C36=1.3733 C37-C38=1.4030 C37-H77=1.0793 C38-C29=1.4237 C38-C33=1.4238 C38-C37=1.4030 C39-N11=1.4474 C39-C40=1.5256 C39-H78=1.1050 C39-H79=1.1005 C40-C39=1.5256 C40-O41=1.4293 C40-H80=1.0931 C40-H81=1.1014 O41-C40=1.4293 O41-C42=1.3570 C42-O41=1.3570 C42-O43=1.2551 C42-C44=1.4375 O43-Mo2=2.1417 O43-C42=1.2551 C44-C42=1.4375 C44-N45=1.3491 C44-C53=1.4317 N45-C44=1.3491 N45-C46=1.3218 C46-N45=1.3218 C46-N47=1.3087 C46-H82=1.0824 N47-C46=1.3087 N47-C48=1.3549 C48-N47=1.3549 C48-C49=1.4067 C48-C53=1.4266 C49-C48=1.4067 C49-C50=1.3712 C49-H83=1.0784 C50-C49=1.3712 C50-C51=1.3990 C50-H84=1.0793 C51-C50=1.3990 C51-C52=1.3750 C51-H85=1.0792 C52-C51=1.3750 C52-C53=1.4029 C52-H86=1.0770 C53-C44=1.4317 C53-C48=1.4266 C53-C52=1.4029 C54-N3=1.4480 C54-C55=1.5393 C54-H87=1.0960 C54-H88=1.0971 C55-C54=1.5393 C55-O56=1.4223 C55-H89=1.0962 C55-H90=1.0930 O56-C55=1.4223 O56-C57=1.3630 C57-O56=1.3630 C57-O58=1.2276 C57-C59=1.4534 O58-C57=1.2276 C59-C57=1.4534 C59-N60=1.3471 C59-C68=1.4303 N60-C59=1.3471 N60-C61=1.3268 C61-N60=1.3268 C61-N62=1.3072 C61-H91=1.0814 N62-C61=1.3072 N62-C63=1.3588 C63-N62=1.3588 C63-C64=1.4019 C63-C68=1.4245 C64-C63=1.4019 C64-C65=1.3742 C64-H92=1.0785 C65-C64=1.3742 C65-C66=1.3956 C65-H93=1.0792 C66-C65=1.3956 C66-C67=1.3765 C66-H94=1.0793 C67-C66=1.3765 C67-C68=1.4009 C67-H95=1.0789 C68-C59=1.4303 C68-C63=1.4245 C68-C67=1.4009 H69-C24=1.1004 H70-C24=1.0942 H71-C25=1.0957 H72-C25=1.0908 H73-C31=1.0832 H74-C34=1.0780 H75-C35=1.0789 H76-C36=1.0795 H77-C37=1.0793 H78-C39=1.1050 H79-C39=1.1005 H80-C40=1.0931 H81-C40=1.1014 H82-C46=1.0824 H83-C49=1.0784 H84-C50=1.0793 H85-C51=1.0792 H86-C52=1.0770 H87-C54=1.0960 H88-C54=1.0971 H89-C55=1.0962 H90-C55=1.0930 H91-C61=1.0814 H92-C64=1.0785 H93-C65=1.0792 H94-C66=1.0793 H95-C67=1.0789 N96-Mo2=1.8807 N96-H97=1.0093 N96-H98=1.0060 H97-N96=1.0093 H98-N96=1.0060 C H Rav=1.0901 sigma=0.0088 Rmin=1.0770 Rmax=1.1050 39 C C Rav=1.4325 sigma=0.0558 Rmin=1.3706 Rmax=1.5555 30 N H Rav=1.0077 sigma=0.0017 Rmin=1.0060 Rmax=1.0093 2 N C Rav=1.3855 sigma=0.0629 Rmin=1.3072 Rmax=1.4703 21 O C Rav=1.3381 sigma=0.0780 Rmin=1.2276 Rmax=1.4293 9 Mo N Rav=2.0090 sigma=0.1811 Rmin=1.8807 Rmax=2.3687 5 Mo O Rav=2.1417 sigma=0.0000 Rmin=2.1417 Rmax=2.1417 1 selected bond angles (degree) -------------------- C8-N1-Mo2=116.00 C24-N1-Mo2=132.77 C24-N1-C8=111.22 N3-Mo2-N1=108.76 N6-Mo2-N1= 72.93 N6-Mo2-N3= 73.65 N11-Mo2-N1= 99.32 N11-Mo2-N3=127.42 N11-Mo2-N6= 73.52 O43-Mo2-N1=163.02 O43-Mo2-N3= 85.04 O43-Mo2-N6=121.73 O43-Mo2-N11= 78.75 N96-Mo2-N1= 91.20 N96-Mo2-N3= 99.25 N96-Mo2-N6=158.76 N96-Mo2-N11=124.13 N96-Mo2-O43= 76.48 C4-N3-Mo2=127.33 C54-N3-Mo2=121.42 C54-N3-C4=110.90 C5-C4-N3=107.57 H20-C4-N3=111.01 H20-C4-C5=109.26 H21-C4-N3=109.63 H21-C4-C5=112.01 H21-C4-H20=107.39 N6-C5-C4=108.38 H22-C5-C4=107.80 H22-C5-N6=108.28 H23-C5-C4=111.61 H23-C5-N6=111.34 H23-C5-H22=109.32 C5-N6-Mo2=109.39 C7-N6-Mo2=110.30 C7-N6-C5=111.03 C9-N6-Mo2=103.09 C9-N6-C5=111.21 C9-N6-C7=111.53 C8-C7-N6=108.69 H14-C7-N6=111.36 H14-C7-C8=110.52 H15-C7-N6=109.72 H15-C7-C8=108.70 H15-C7-H14=107.81 C7-C8-N1=108.44 H12-C8-N1=109.58 H12-C8-C7=110.40 H13-C8-N1=111.34 H13-C8-C7=109.18 H13-C8-H12=107.89 C10-C9-N6=107.31 H18-C9-N6=108.61 H18-C9-C10=108.72 H19-C9-N6=111.40 H19-C9-C10=111.52 H19-C9-H18=109.19 N11-C10-C9=108.02 H16-C10-C9=109.32 H16-C10-N11=110.61 H17-C10-C9=111.63 H17-C10-N11=109.99 H17-C10-H16=107.28 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=107.78 N3-Mo2-N1-C24=286.56 N6-Mo2-N1-C8= 42.32 N6-Mo2-N1-C24=221.10 N11-Mo2-N1-C8=332.87 N11-Mo2-N1-C24=151.65 O43-Mo2-N1-C8=250.90 O43-Mo2-N1-C24= 69.68 N96-Mo2-N1-C8=207.98 N96-Mo2-N1-C24= 26.75 C4-N3-Mo2-N1=286.03 C4-N3-Mo2-N6=351.02 C4-N3-Mo2-N11= 44.40 C4-N3-Mo2-O43=116.16 C4-N3-Mo2-N96=191.57 C54-N3-Mo2-N1=113.47 C54-N3-Mo2-N6=178.47 C54-N3-Mo2-N11=231.85 C54-N3-Mo2-O43=303.61 C54-N3-Mo2-N96= 19.02 C5-C4-N3-Mo2= 30.29 C5-C4-N3-C54=203.49 H20-C4-N3-Mo2=149.78 H20-C4-N3-C54=322.99 H21-C4-N3-Mo2=268.27 H21-C4-N3-C54= 81.47 N6-C5-C4-N3=320.60 N6-C5-C4-H20=200.00 N6-C5-C4-H21= 81.14 H22-C5-C4-N3= 77.59 H22-C5-C4-H20=316.98 H22-C5-C4-H21=198.12 H23-C5-C4-N3=197.65 H23-C5-C4-H20= 77.04 H23-C5-C4-H21=318.18 C5-N6-Mo2-N1=100.77 C5-N6-Mo2-N3=344.62 C5-N6-Mo2-N11=206.29 C5-N6-Mo2-O43=271.32 C5-N6-Mo2-N96= 57.64 C7-N6-Mo2-N1=338.37 C7-N6-Mo2-N3=222.22 C7-N6-Mo2-N11= 83.88 C7-N6-Mo2-O43=148.91 C7-N6-Mo2-N96=295.24 C9-N6-Mo2-N1=219.18 C9-N6-Mo2-N3=103.03 C9-N6-Mo2-N11=324.69 C9-N6-Mo2-O43= 29.72 C9-N6-Mo2-N96=176.04 Mo2-N6-C5-C4= 33.72 Mo2-N6-C5-H22=277.04 Mo2-N6-C5-H23=156.84 C7-N6-C5-C4=155.68 C7-N6-C5-H22= 39.00 C7-N6-C5-H23=278.80 C9-N6-C5-C4=280.50 C9-N6-C5-H22=163.82 C9-N6-C5-H23= 43.62 C8-C7-N6-Mo2=359.23 C8-C7-N6-C5=237.80 C8-C7-N6-C9=113.15 H14-C7-N6-Mo2=237.24 H14-C7-N6-C5=115.81 H14-C7-N6-C9=351.17 H15-C7-N6-Mo2=117.97 H15-C7-N6-C5=356.54 H15-C7-N6-C9=231.89 C7-C8-N1-Mo2=303.06 C7-C8-N1-C24=124.02 H12-C8-N1-Mo2= 63.63 H12-C8-N1-C24=244.60 H13-C8-N1-Mo2=182.91 H13-C8-N1-C24= 3.87 N1-C8-C7-N6= 30.92 N1-C8-C7-H14=153.42 N1-C8-C7-H15=271.55 H12-C8-C7-N6=270.86 H12-C8-C7-H14= 33.36 H12-C8-C7-H15=151.49 H13-C8-C7-N6=152.41 H13-C8-C7-H14=274.90 H13-C8-C7-H15= 33.03 C10-C9-N6-Mo2= 49.88 C10-C9-N6-C5=167.01 C10-C9-N6-C7=291.55 H18-C9-N6-Mo2=292.51 H18-C9-N6-C5= 49.63 H18-C9-N6-C7=174.18 H19-C9-N6-Mo2=172.22 H19-C9-N6-C5=289.34 H19-C9-N6-C7= 53.88 N11-C10-C9-N6=318.05 N11-C10-C9-H18= 75.35 N11-C10-C9-H19=195.79 H16-C10-C9-N6=197.63 H16-C10-C9-H18=314.93 H16-C10-C9-H19= 75.37 H17-C10-C9-N6= 79.09 H17-C10-C9-H18=196.39 H17-C10-C9-H19=316.84 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 275 : : # atomic orbitals 274 : : # shells 156 : : # electrons 294 : : 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 -165.4149026 -0.165415E+03 0.101E-04 0.14 0.0 T 2 -165.4149026 0.767585E-08 0.328E-04 0.14 30.8 T 3 -165.4149026 -0.642856E-08 0.104E-04 0.14 97.0 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7769000 -21.1405 ... ... ... ... 142 2.0000 -0.4071091 -11.0780 143 2.0000 -0.3887724 -10.5790 144 2.0000 -0.3790635 -10.3148 145 2.0000 -0.3776620 -10.2767 146 2.0000 -0.3767218 -10.2511 147 1.0000 -0.3423514 -9.3159 148 0.9257 -0.3240577 -8.8181 (HOMO) 149 0.0613 -0.3190695 -8.6823 (LUMO) 150 0.0130 -0.3175489 -8.6409 151 -0.3018481 -8.2137 152 -0.2637663 -7.1774 153 -0.2617917 -7.1237 ... ... ... 274 2.2342703 60.7976 ------------------------------------------------------------- HL-Gap 0.0049882 Eh 0.1357 eV Fermi-level -0.3405097 Eh -9.2657 eV transition dipole moment (au) for excitation: 147 148 X Y Z -0.3520 0.5313 0.4824 total (au/Debye): 0.799 2.032 dE (eV) : 0.498 oscillator strength : 0.11020E-01 SCC (total) 0 d, 0 h, 0 min, 0.135 sec SCC setup ... 0 min, 0.002 sec ( 1.452%) Dispersion ... 0 min, 0.002 sec ( 1.323%) classical contributions ... 0 min, 0.000 sec ( 0.146%) integral evaluation ... 0 min, 0.011 sec ( 8.526%) iterations ... 0 min, 0.034 sec ( 25.355%) molecular gradient ... 0 min, 0.045 sec ( 33.615%) printout ... 0 min, 0.040 sec ( 29.538%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -163.299554298576 Eh :: :: total w/o Gsasa/hb -163.259473813549 Eh :: :: gradient norm 0.000159565863 Eh/a0 :: :: HOMO-LUMO gap 0.135735772116 eV :: ::.................................................:: :: SCC energy -165.414902574547 Eh :: :: -> isotropic ES 0.354778270937 Eh :: :: -> anisotropic ES -0.009762581564 Eh :: :: -> anisotropic XC 0.083772813973 Eh :: :: -> dispersion -0.169078130359 Eh :: :: -> Gsolv -0.122158108226 Eh :: :: -> Gelec -0.082077623199 Eh :: :: -> Gsasa -0.044604364899 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.103860016345 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000292 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00016 estimated CPU time 34.23 min estimated wall time 4.28 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 1.53 8.37 24.18 29.30 36.77 40.96 eigval : 49.22 55.52 57.87 60.86 63.97 70.52 eigval : 79.32 83.30 88.48 91.52 96.01 103.18 eigval : 111.64 115.06 123.12 125.30 129.74 137.90 eigval : 153.63 161.64 168.33 173.04 174.13 178.91 eigval : 192.29 196.97 202.86 203.93 213.99 218.30 eigval : 235.03 238.40 242.02 250.68 266.89 272.05 eigval : 275.58 279.78 282.54 291.90 298.69 322.16 eigval : 330.04 343.87 348.21 354.67 362.76 369.89 eigval : 373.89 378.99 384.98 387.13 392.90 393.35 eigval : 422.95 429.15 430.44 435.49 439.65 444.03 eigval : 450.27 458.39 465.77 468.91 473.06 479.33 eigval : 484.64 494.22 505.99 514.09 516.86 517.64 eigval : 521.41 534.94 540.05 551.40 552.85 556.92 eigval : 575.69 586.75 590.33 597.22 607.63 612.46 eigval : 615.60 634.13 638.46 641.85 646.01 661.76 eigval : 670.31 680.18 697.12 734.09 739.82 746.93 eigval : 747.34 761.79 767.51 769.08 772.09 775.03 eigval : 804.45 804.65 806.52 810.43 838.49 849.83 eigval : 852.28 859.67 867.72 869.00 870.49 871.58 eigval : 888.67 891.32 892.90 893.77 897.34 905.81 eigval : 906.46 907.08 909.26 913.69 922.15 923.02 eigval : 923.63 936.07 947.20 954.98 972.00 975.64 eigval : 979.87 990.64 999.90 1002.10 1018.03 1031.43 eigval : 1033.22 1044.27 1048.18 1054.16 1058.43 1072.95 eigval : 1073.48 1076.30 1077.28 1081.18 1087.80 1093.20 eigval : 1098.38 1108.92 1118.57 1120.19 1127.48 1128.63 eigval : 1130.97 1142.69 1144.67 1147.23 1148.22 1152.45 eigval : 1173.84 1175.07 1176.76 1178.46 1193.60 1199.44 eigval : 1206.17 1208.15 1213.19 1214.13 1216.73 1219.19 eigval : 1221.58 1222.94 1229.75 1234.83 1238.10 1248.94 eigval : 1249.46 1250.95 1253.95 1257.20 1258.57 1269.86 eigval : 1289.97 1291.14 1294.11 1300.57 1306.34 1307.76 eigval : 1310.03 1311.34 1311.99 1314.30 1316.27 1322.16 eigval : 1324.54 1331.15 1334.31 1340.53 1341.17 1347.38 eigval : 1350.34 1359.25 1362.58 1365.29 1374.34 1376.21 eigval : 1404.91 1406.46 1408.72 1410.39 1415.61 1428.32 eigval : 1437.55 1438.19 1438.99 1445.87 1447.88 1448.92 eigval : 1449.64 1458.35 1461.97 1466.38 1472.87 1480.24 eigval : 1482.30 1489.30 1492.88 1498.82 1501.73 1531.29 eigval : 1532.27 1540.41 1580.51 1585.83 1587.12 1624.37 eigval : 1634.73 2822.35 2853.65 2857.66 2860.57 2871.90 eigval : 2873.43 2887.56 2901.39 2905.00 2911.63 2918.38 eigval : 2921.80 2923.62 2928.74 2928.87 2946.07 2951.26 eigval : 2957.90 2959.71 2963.22 2968.03 2975.44 2981.19 eigval : 2985.61 3043.98 3051.74 3060.09 3085.82 3087.22 eigval : 3090.09 3094.06 3096.10 3097.78 3104.77 3106.44 eigval : 3108.98 3109.91 3113.75 3126.71 3416.30 3483.88 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7769000 -21.1405 ... ... ... ... 136 2.0000 -0.4167303 -11.3398 137 2.0000 -0.4156382 -11.3101 138 2.0000 -0.4134394 -11.2503 139 2.0000 -0.4127292 -11.2309 140 2.0000 -0.4123954 -11.2219 141 2.0000 -0.4105507 -11.1717 142 2.0000 -0.4071094 -11.0780 143 2.0000 -0.3887724 -10.5790 144 2.0000 -0.3790636 -10.3148 145 2.0000 -0.3776611 -10.2767 146 2.0000 -0.3767219 -10.2511 147 1.0000 -0.3423515 -9.3159 148 0.9257 -0.3240574 -8.8180 (HOMO) 149 0.0613 -0.3190689 -8.6823 (LUMO) 150 0.0130 -0.3175487 -8.6409 151 -0.3018480 -8.2137 152 -0.2637654 -7.1774 153 -0.2617919 -7.1237 154 -0.2589269 -7.0458 155 -0.2574736 -7.0062 156 -0.2572170 -6.9992 157 -0.2471048 -6.7241 158 -0.2351833 -6.3997 159 -0.2116300 -5.7587 ... ... ... 274 2.2342705 60.7976 ------------------------------------------------------------- HL-Gap 0.0049885 Eh 0.1357 eV Fermi-level -0.3405095 Eh -9.2657 eV # Z covCN q C6AA α(0) 1 7 N 2.673 -0.258 26.696 7.674 2 42 Mo 5.542 0.755 348.452 38.393 3 7 N 2.677 -0.229 26.011 7.575 4 6 C 3.815 -0.012 20.780 6.488 5 6 C 3.779 -0.029 21.111 6.546 6 7 N 3.442 -0.119 23.584 7.213 7 6 C 3.771 -0.039 21.313 6.579 8 6 C 3.909 -0.021 20.887 6.496 9 6 C 3.811 -0.028 21.070 6.534 10 6 C 3.826 -0.007 20.681 6.471 11 7 N 2.676 -0.253 26.566 7.655 12 1 H 0.923 0.074 2.039 2.233 13 1 H 0.924 0.084 1.938 2.177 14 1 H 0.924 0.107 1.724 2.054 15 1 H 0.924 0.101 1.776 2.084 16 1 H 0.923 0.084 1.941 2.179 17 1 H 0.923 0.083 1.949 2.183 18 1 H 0.924 0.097 1.815 2.107 19 1 H 0.923 0.102 1.770 2.080 20 1 H 0.924 0.082 1.954 2.186 21 1 H 0.923 0.079 1.991 2.207 22 1 H 0.924 0.096 1.824 2.112 23 1 H 0.924 0.103 1.754 2.071 24 6 C 3.778 -0.013 20.828 6.502 25 6 C 3.698 0.058 19.762 6.358 26 8 O 1.705 -0.268 18.445 5.799 27 6 C 2.728 0.337 21.277 7.552 28 8 O 0.856 -0.491 23.585 6.511 29 6 C 2.965 0.100 25.791 8.330 30 7 N 1.839 -0.304 28.729 7.943 31 6 C 2.900 0.166 24.417 8.102 32 7 N 1.837 -0.289 28.340 7.889 33 6 C 2.990 0.108 25.608 8.301 34 6 C 2.920 -0.053 29.326 8.880 35 6 C 2.916 -0.030 28.749 8.792 36 6 C 2.917 -0.038 28.938 8.821 37 6 C 2.915 -0.059 29.465 8.901 38 6 C 2.976 -0.004 28.117 8.698 39 6 C 3.830 0.006 20.456 6.435 40 6 C 3.697 0.058 19.765 6.359 41 8 O 1.702 -0.293 18.871 5.865 42 6 C 2.772 0.302 21.880 7.661 43 8 O 1.607 -0.367 20.239 6.072 44 6 C 2.950 0.065 26.534 8.449 45 7 N 1.850 -0.318 29.084 7.993 46 6 C 2.883 0.170 24.339 8.088 47 7 N 1.838 -0.303 28.709 7.940 48 6 C 2.985 0.104 25.699 8.316 49 6 C 2.920 -0.049 29.218 8.864 50 6 C 2.915 -0.026 28.655 8.778 51 6 C 2.917 -0.030 28.758 8.794 52 6 C 2.914 -0.049 29.207 8.862 53 6 C 2.972 -0.022 28.556 8.765 54 6 C 3.860 -0.020 20.897 6.501 55 6 C 3.700 0.066 19.626 6.335 56 8 O 1.703 -0.279 18.634 5.828 57 6 C 2.726 0.322 21.522 7.595 58 8 O 0.856 -0.513 24.069 6.578 59 6 C 2.958 0.076 26.295 8.411 60 7 N 1.837 -0.365 30.353 8.165 61 6 C 2.892 0.185 24.056 8.041 62 7 N 1.837 -0.340 29.685 8.074 63 6 C 2.988 0.110 25.573 8.295 64 6 C 2.920 -0.058 29.445 8.898 65 6 C 2.917 -0.032 28.788 8.798 66 6 C 2.917 -0.037 28.908 8.817 67 6 C 2.915 -0.054 29.342 8.882 68 6 C 2.975 -0.023 28.566 8.767 69 1 H 0.923 0.072 2.065 2.247 70 1 H 0.924 0.091 1.865 2.135 71 1 H 0.924 0.074 2.037 2.232 72 1 H 0.924 0.088 1.894 2.152 73 1 H 0.925 0.040 2.446 2.446 74 1 H 0.926 0.069 2.099 2.266 75 1 H 0.926 0.060 2.195 2.317 76 1 H 0.926 0.026 2.644 2.543 77 1 H 0.926 0.014 2.820 2.626 78 1 H 0.922 0.078 2.000 2.212 79 1 H 0.923 0.077 2.013 2.219 80 1 H 0.924 0.089 1.892 2.151 81 1 H 0.923 0.103 1.760 2.075 82 1 H 0.925 0.032 2.554 2.499 83 1 H 0.926 0.059 2.213 2.326 84 1 H 0.926 0.060 2.198 2.318 85 1 H 0.926 0.057 2.235 2.338 86 1 H 0.926 0.050 2.315 2.379 87 1 H 0.924 0.120 1.616 1.988 88 1 H 0.924 0.066 2.129 2.282 89 1 H 0.924 0.063 2.162 2.299 90 1 H 0.924 0.083 1.944 2.180 91 1 H 0.925 0.037 2.494 2.470 92 1 H 0.926 0.054 2.276 2.359 93 1 H 0.926 0.060 2.200 2.320 94 1 H 0.926 0.052 2.299 2.371 95 1 H 0.926 0.031 2.573 2.508 96 7 N 2.576 -0.517 33.875 8.644 97 1 H 0.864 0.197 1.121 1.658 98 1 H 0.865 0.256 0.860 1.452 Mol. C6AA /au·bohr⁶ : 126711.993400 Mol. C8AA /au·bohr⁸ : 3379980.345827 Mol. α(0) /au : 559.915589 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 3.358 -- 2 Mo 1.095 24 C 1.018 8 C 0.994 2 42 Mo 6.825 -- 96 N 1.236 3 N 1.175 11 N 1.139 1 N 1.095 43 O 0.522 6 N 0.396 3 7 N 3.415 -- 2 Mo 1.175 54 C 1.004 4 C 0.991 4 6 C 3.974 -- 3 N 0.991 5 C 0.990 20 H 0.956 21 H 0.941 5 6 C 3.959 -- 4 C 0.990 6 N 0.970 23 H 0.957 22 H 0.951 6 7 N 3.472 -- 5 C 0.970 9 C 0.969 7 C 0.968 2 Mo 0.396 7 6 C 3.954 -- 8 C 0.972 6 N 0.968 15 H 0.960 14 H 0.955 8 6 C 3.974 -- 1 N 0.994 7 C 0.972 13 H 0.962 12 H 0.935 9 6 C 3.959 -- 10 C 0.993 6 N 0.969 19 H 0.956 18 H 0.940 10 6 C 3.972 -- 11 N 0.995 9 C 0.993 16 H 0.951 17 H 0.941 11 7 N 3.330 -- 2 Mo 1.139 39 C 1.007 10 C 0.995 12 1 H 0.993 -- 8 C 0.935 13 1 H 0.992 -- 8 C 0.962 14 1 H 0.987 -- 7 C 0.955 15 1 H 0.989 -- 7 C 0.960 16 1 H 0.990 -- 10 C 0.951 17 1 H 0.987 -- 10 C 0.941 18 1 H 0.990 -- 9 C 0.940 19 1 H 0.988 -- 9 C 0.956 20 1 H 0.992 -- 4 C 0.956 21 1 H 0.993 -- 4 C 0.941 22 1 H 0.990 -- 5 C 0.951 23 1 H 0.987 -- 5 C 0.957 24 6 C 3.975 -- 1 N 1.018 25 C 0.966 69 H 0.949 70 H 0.931 25 6 C 3.907 -- 72 H 0.970 24 C 0.966 71 H 0.960 26 O 0.939 26 8 O 2.291 -- 27 C 1.131 25 C 0.939 28 O 0.151 27 6 C 3.860 -- 28 O 1.591 26 O 1.131 29 C 1.029 28 8 O 1.925 -- 27 C 1.591 26 O 0.151 29 6 C 3.887 -- 30 N 1.384 38 C 1.220 27 C 1.029 30 7 N 2.981 -- 29 C 1.384 31 C 1.374 31 6 C 3.954 -- 32 N 1.483 30 N 1.374 73 H 0.955 32 7 N 2.969 -- 31 C 1.483 33 C 1.271 33 6 C 3.970 -- 34 C 1.283 32 N 1.271 38 C 1.232 34 6 C 3.956 -- 35 C 1.527 33 C 1.283 74 H 0.965 37 C 0.105 35 6 C 3.971 -- 34 C 1.527 36 C 1.344 75 H 0.968 36 6 C 3.969 -- 37 C 1.514 35 C 1.344 76 H 0.967 37 6 C 3.963 -- 36 C 1.514 38 C 1.306 77 H 0.958 34 C 0.105 38 6 C 3.979 -- 37 C 1.306 33 C 1.232 29 C 1.220 39 6 C 3.980 -- 11 N 1.007 40 C 0.986 79 H 0.949 78 H 0.937 40 6 C 3.918 -- 39 C 0.986 80 H 0.965 41 O 0.934 81 H 0.900 41 8 O 2.209 -- 42 C 1.060 40 C 0.934 43 O 0.102 42 6 C 3.752 -- 43 O 1.392 44 C 1.127 41 O 1.060 43 8 O 2.207 -- 42 C 1.392 2 Mo 0.522 41 O 0.102 44 6 C 3.894 -- 45 N 1.312 53 C 1.193 42 C 1.127 45 7 N 2.956 -- 46 C 1.394 44 C 1.312 46 6 C 3.960 -- 47 N 1.472 45 N 1.394 82 H 0.955 47 7 N 2.923 -- 46 C 1.472 48 C 1.261 48 6 C 3.959 -- 49 C 1.287 47 N 1.261 53 C 1.233 49 6 C 3.957 -- 50 C 1.526 48 C 1.287 83 H 0.966 52 C 0.107 50 6 C 3.969 -- 49 C 1.526 51 C 1.347 84 H 0.968 51 6 C 3.954 -- 52 C 1.509 50 C 1.347 85 H 0.969 52 6 C 3.968 -- 51 C 1.509 53 C 1.317 86 H 0.962 49 C 0.107 53 6 C 3.953 -- 52 C 1.317 48 C 1.233 44 C 1.193 54 6 C 3.968 -- 3 N 1.004 55 C 0.971 88 H 0.958 87 H 0.906 55 6 C 3.922 -- 54 C 0.971 89 H 0.965 90 H 0.960 56 O 0.948 56 8 O 2.261 -- 57 C 1.069 55 C 0.948 58 O 0.138 57 6 C 3.839 -- 58 O 1.595 59 C 1.076 56 O 1.069 58 8 O 1.858 -- 57 C 1.595 56 O 0.138 59 6 C 3.849 -- 60 N 1.327 68 C 1.200 57 C 1.076 60 7 N 2.967 -- 61 C 1.373 59 C 1.327 61 6 C 3.957 -- 62 N 1.472 60 N 1.373 91 H 0.952 62 7 N 2.928 -- 61 C 1.472 63 C 1.241 63 6 C 3.956 -- 64 C 1.304 62 N 1.241 68 C 1.232 64 6 C 3.949 -- 65 C 1.501 63 C 1.304 92 H 0.967 67 C 0.101 65 6 C 3.959 -- 64 C 1.501 66 C 1.363 93 H 0.968 66 6 C 3.958 -- 67 C 1.494 65 C 1.363 94 H 0.969 67 6 C 3.953 -- 66 C 1.494 68 C 1.323 95 H 0.965 64 C 0.101 68 6 C 3.971 -- 67 C 1.323 63 C 1.232 59 C 1.200 69 1 H 0.993 -- 24 C 0.949 70 1 H 0.991 -- 24 C 0.931 71 1 H 0.993 -- 25 C 0.960 72 1 H 0.991 -- 25 C 0.970 73 1 H 0.997 -- 31 C 0.955 74 1 H 0.995 -- 34 C 0.965 75 1 H 0.995 -- 35 C 0.968 76 1 H 0.999 -- 36 C 0.967 77 1 H 1.000 -- 37 C 0.958 78 1 H 0.988 -- 39 C 0.937 79 1 H 0.989 -- 39 C 0.949 80 1 H 0.991 -- 40 C 0.965 81 1 H 0.984 -- 40 C 0.900 82 1 H 0.998 -- 46 C 0.955 83 1 H 0.996 -- 49 C 0.966 84 1 H 0.995 -- 50 C 0.968 85 1 H 0.996 -- 51 C 0.969 86 1 H 0.997 -- 52 C 0.962 87 1 H 0.985 -- 54 C 0.906 88 1 H 0.995 -- 54 C 0.958 89 1 H 0.994 -- 55 C 0.965 90 1 H 0.992 -- 55 C 0.960 91 1 H 0.997 -- 61 C 0.952 92 1 H 0.997 -- 64 C 0.967 93 1 H 0.995 -- 65 C 0.968 94 1 H 0.997 -- 66 C 0.969 95 1 H 0.999 -- 67 C 0.965 96 7 N 3.251 -- 2 Mo 1.236 97 H 0.899 98 H 0.870 97 1 H 0.956 -- 96 N 0.899 98 1 H 0.931 -- 96 N 0.870 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 9.856 -3.547 4.631 full: 9.707 -3.864 3.943 28.385 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -154.589 100.313 -56.961 123.008 -43.008 211.550 q+dip: -144.139 107.970 -58.506 122.167 -48.391 202.645 full: -143.230 109.221 -57.998 116.610 -50.040 201.228 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 855.7742242 center of mass at/Å : -4.3980405 2.6566984 4.2361997 moments of inertia/u·Å² : 0.7004477E+04 0.1059505E+05 0.1294690E+05 rotational constants/cm⁻¹ : 0.2406694E-02 0.1591086E-02 0.1302059E-02 * 102 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9327721 2 42 Mo 3 7 N 1.9192834 3 7 N 4 6 C 1.4518547 4 6 C 5 6 C 1.5204834 5 6 C 6 7 N 1.4655033 6 7 N 7 6 C 1.4702984 1 7 N 8 6 C 1.4598501 7 6 C 8 6 C 1.5390421 6 7 N 9 6 C 1.4639563 9 6 C 10 6 C 1.5206951 2 42 Mo 11 7 N 1.9433337 (max) 10 6 C 11 7 N 1.4522959 8 6 C 12 1 H 1.0985775 8 6 C 13 1 H 1.0939216 7 6 C 14 1 H 1.0922551 7 6 C 15 1 H 1.0919156 10 6 C 16 1 H 1.0982645 10 6 C 17 1 H 1.1005464 9 6 C 18 1 H 1.0952036 9 6 C 19 1 H 1.0983671 4 6 C 20 1 H 1.0964270 4 6 C 21 1 H 1.1008273 5 6 C 22 1 H 1.0938994 5 6 C 23 1 H 1.0968359 1 7 N 24 6 C 1.4457778 25 6 C 26 8 O 1.4232713 26 8 O 27 6 C 1.3364742 27 6 C 28 8 O 1.2287391 29 6 C 30 7 N 1.3318735 30 7 N 31 6 C 1.3255088 31 6 C 32 7 N 1.3078213 32 7 N 33 6 C 1.3518291 33 6 C 34 6 C 1.4067561 34 6 C 35 6 C 1.3706202 35 6 C 36 6 C 1.3986214 36 6 C 37 6 C 1.3733077 29 6 C 38 6 C 1.4236923 33 6 C 38 6 C 1.4237785 37 6 C 38 6 C 1.4029601 11 7 N 39 6 C 1.4474263 39 6 C 40 6 C 1.5256413 40 6 C 41 8 O 1.4292676 41 8 O 42 6 C 1.3569611 42 6 C 43 8 O 1.2550645 42 6 C 44 6 C 1.4374933 44 6 C 45 7 N 1.3490792 45 7 N 46 6 C 1.3218359 46 6 C 47 7 N 1.3086581 47 7 N 48 6 C 1.3548824 48 6 C 49 6 C 1.4066570 49 6 C 50 6 C 1.3711563 50 6 C 51 6 C 1.3989574 51 6 C 52 6 C 1.3749799 44 6 C 53 6 C 1.4316536 48 6 C 53 6 C 1.4266334 52 6 C 53 6 C 1.4029474 3 7 N 54 6 C 1.4480319 54 6 C 55 6 C 1.5392913 55 6 C 56 8 O 1.4223260 56 8 O 57 6 C 1.3630190 57 6 C 58 8 O 1.2276104 59 6 C 60 7 N 1.3471325 60 7 N 61 6 C 1.3268003 61 6 C 62 7 N 1.3072335 62 7 N 63 6 C 1.3587591 63 6 C 64 6 C 1.4018935 64 6 C 65 6 C 1.3742318 65 6 C 66 6 C 1.3955879 66 6 C 67 6 C 1.3765333 59 6 C 68 6 C 1.4303254 63 6 C 68 6 C 1.4245215 67 6 C 68 6 C 1.4008593 24 6 C 69 1 H 1.1004320 24 6 C 70 1 H 1.0941772 25 6 C 71 1 H 1.0956919 25 6 C 72 1 H 1.0907517 31 6 C 73 1 H 1.0832175 34 6 C 74 1 H 1.0779784 35 6 C 75 1 H 1.0788890 36 6 C 76 1 H 1.0795072 37 6 C 77 1 H 1.0792753 39 6 C 78 1 H 1.1049879 39 6 C 79 1 H 1.1005365 40 6 C 80 1 H 1.0930623 40 6 C 81 1 H 1.1013531 46 6 C 82 1 H 1.0823982 49 6 C 83 1 H 1.0783832 50 6 C 84 1 H 1.0793216 51 6 C 85 1 H 1.0791576 52 6 C 86 1 H 1.0770249 54 6 C 87 1 H 1.0959922 54 6 C 88 1 H 1.0970941 55 6 C 89 1 H 1.0962037 55 6 C 90 1 H 1.0930317 61 6 C 91 1 H 1.0814342 64 6 C 92 1 H 1.0784519 65 6 C 93 1 H 1.0792242 66 6 C 94 1 H 1.0793258 67 6 C 95 1 H 1.0789454 2 42 Mo 96 7 N 1.8806703 96 7 N 97 1 H 1.0093422 96 7 N 98 1 H 1.0060226 (min) * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 39 1.0900741 1.1049879 1.0770249 6 C 6 C 27 1.4259008 1.5392913 1.3706202 1 H 7 N 2 1.0076824 1.0093422 1.0060226 6 C 7 N 21 1.3855433 1.4702984 1.3072335 6 C 8 O 9 1.3380815 1.4292676 1.2276104 7 N 42 Mo 4 1.9190149 1.9433337 1.8806703 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 1.53 8.37 24.18 29.30 36.77 40.96 eigval : 49.22 55.52 57.87 60.86 63.97 70.52 eigval : 79.32 83.30 88.48 91.52 96.01 103.18 eigval : 111.64 115.06 123.12 125.30 129.74 137.90 eigval : 153.63 161.64 168.33 173.04 174.13 178.91 eigval : 192.29 196.97 202.86 203.93 213.99 218.30 eigval : 235.03 238.40 242.02 250.68 266.89 272.05 eigval : 275.58 279.78 282.54 291.90 298.69 322.16 eigval : 330.04 343.87 348.21 354.67 362.76 369.89 eigval : 373.89 378.99 384.98 387.13 392.90 393.35 eigval : 422.95 429.15 430.44 435.49 439.65 444.03 eigval : 450.27 458.39 465.77 468.91 473.06 479.33 eigval : 484.64 494.22 505.99 514.09 516.86 517.64 eigval : 521.41 534.94 540.05 551.40 552.85 556.92 eigval : 575.69 586.75 590.33 597.22 607.63 612.46 eigval : 615.60 634.13 638.46 641.85 646.01 661.76 eigval : 670.31 680.18 697.12 734.09 739.82 746.93 eigval : 747.34 761.79 767.51 769.08 772.09 775.03 eigval : 804.45 804.65 806.52 810.43 838.49 849.83 eigval : 852.28 859.67 867.72 869.00 870.49 871.58 eigval : 888.67 891.32 892.90 893.77 897.34 905.81 eigval : 906.46 907.08 909.26 913.69 922.15 923.02 eigval : 923.63 936.07 947.20 954.98 972.00 975.64 eigval : 979.87 990.64 999.90 1002.10 1018.03 1031.43 eigval : 1033.22 1044.27 1048.18 1054.16 1058.43 1072.95 eigval : 1073.48 1076.30 1077.28 1081.18 1087.80 1093.20 eigval : 1098.38 1108.92 1118.57 1120.19 1127.48 1128.63 eigval : 1130.97 1142.69 1144.67 1147.23 1148.22 1152.45 eigval : 1173.84 1175.07 1176.76 1178.46 1193.60 1199.44 eigval : 1206.17 1208.15 1213.19 1214.13 1216.73 1219.19 eigval : 1221.58 1222.94 1229.75 1234.83 1238.10 1248.94 eigval : 1249.46 1250.95 1253.95 1257.20 1258.57 1269.86 eigval : 1289.97 1291.14 1294.11 1300.57 1306.34 1307.76 eigval : 1310.03 1311.34 1311.99 1314.30 1316.27 1322.16 eigval : 1324.54 1331.15 1334.31 1340.53 1341.17 1347.38 eigval : 1350.34 1359.25 1362.58 1365.29 1374.34 1376.21 eigval : 1404.91 1406.46 1408.72 1410.39 1415.61 1428.32 eigval : 1437.55 1438.19 1438.99 1445.87 1447.88 1448.92 eigval : 1449.64 1458.35 1461.97 1466.38 1472.87 1480.24 eigval : 1482.30 1489.30 1492.88 1498.82 1501.73 1531.29 eigval : 1532.27 1540.41 1580.51 1585.83 1587.12 1624.37 eigval : 1634.73 2822.35 2853.65 2857.66 2860.57 2871.90 eigval : 2873.43 2887.56 2901.39 2905.00 2911.63 2918.38 eigval : 2921.80 2923.62 2928.74 2928.87 2946.07 2951.26 eigval : 2957.90 2959.71 2963.22 2968.03 2975.44 2981.19 eigval : 2985.61 3043.98 3051.74 3060.09 3085.82 3087.22 eigval : 3090.09 3094.06 3096.10 3097.78 3104.77 3106.44 eigval : 3108.98 3109.91 3113.75 3126.71 3416.30 3483.88 reduced masses (amu) 1: 18.70 2: 16.53 3: 21.53 4: 16.81 5: 15.94 6: 21.34 7: 11.50 8: 12.36 9: 13.10 10: 11.98 11: 12.06 12: 12.16 13: 13.43 14: 12.81 15: 14.36 16: 15.76 17: 11.26 18: 14.76 19: 13.81 20: 13.16 21: 18.94 22: 12.14 23: 12.79 24: 14.22 25: 16.73 26: 15.45 27: 14.96 28: 20.57 29: 13.23 30: 11.09 31: 14.77 32: 24.19 33: 12.98 34: 13.50 35: 14.35 36: 20.66 37: 11.91 38: 11.72 39: 13.61 40: 20.19 41: 13.39 42: 23.72 43: 14.32 44: 13.08 45: 13.05 46: 13.40 47: 13.66 48: 15.51 49: 12.72 50: 12.56 51: 11.80 52: 19.40 53: 19.59 54: 12.34 55: 15.59 56: 16.78 57: 13.34 58: 12.59 59: 15.58 60: 14.10 61: 11.55 62: 11.43 63: 12.93 64: 12.92 65: 15.26 66: 13.87 67: 14.99 68: 9.86 69: 9.93 70: 10.39 71: 10.39 72: 10.19 73: 11.15 74: 7.39 75: 9.97 76: 10.47 77: 11.42 78: 10.52 79: 11.62 80: 11.78 81: 10.80 82: 11.65 83: 11.52 84: 11.33 85: 12.29 86: 13.42 87: 11.90 88: 12.66 89: 12.81 90: 11.85 91: 9.76 92: 11.28 93: 10.16 94: 11.67 95: 15.26 96: 15.14 97: 14.45 98: 11.72 99: 12.17 100: 11.75 101: 12.05 102: 5.60 103: 8.83 104: 11.58 105: 6.40 106: 11.98 107: 11.90 108: 12.03 109: 12.15 110: 10.62 111: 5.84 112: 5.13 113: 4.57 114: 10.70 115: 11.34 116: 11.38 117: 11.34 118: 5.94 119: 7.64 120: 7.32 121: 7.78 122: 10.24 123: 3.94 124: 6.59 125: 4.32 126: 4.42 127: 9.23 128: 5.35 129: 9.63 130: 10.08 131: 5.86 132: 4.21 133: 4.33 134: 3.82 135: 3.93 136: 9.27 137: 3.29 138: 3.49 139: 3.29 140: 8.69 141: 8.82 142: 9.89 143: 9.45 144: 10.68 145: 10.52 146: 8.20 147: 8.96 148: 8.75 149: 7.96 150: 9.28 151: 10.48 152: 9.07 153: 7.38 154: 10.30 155: 9.55 156: 6.27 157: 6.53 158: 8.78 159: 6.92 160: 8.69 161: 9.89 162: 9.45 163: 9.76 164: 9.12 165: 10.65 166: 10.67 167: 10.60 168: 8.67 169: 9.01 170: 5.15 171: 5.43 172: 5.58 173: 8.82 174: 8.25 175: 3.19 176: 2.95 177: 2.73 178: 2.98 179: 3.06 180: 3.44 181: 7.23 182: 6.09 183: 8.74 184: 6.40 185: 8.90 186: 5.94 187: 5.07 188: 6.53 189: 5.31 190: 5.92 191: 3.62 192: 5.49 193: 3.41 194: 3.50 195: 4.62 196: 4.92 197: 6.01 198: 5.86 199: 3.48 200: 8.74 201: 10.61 202: 9.04 203: 3.63 204: 5.22 205: 3.72 206: 9.57 207: 3.89 208: 3.63 209: 9.87 210: 4.51 211: 4.65 212: 9.61 213: 4.70 214: 5.69 215: 8.54 216: 10.38 217: 10.93 218: 3.46 219: 4.47 220: 9.81 221: 9.87 222: 10.66 223: 3.88 224: 2.16 225: 7.26 226: 5.09 227: 7.35 228: 9.62 229: 3.16 230: 3.14 231: 2.47 232: 8.99 233: 9.46 234: 3.03 235: 2.34 236: 2.73 237: 9.99 238: 11.70 239: 3.24 240: 1.97 241: 2.01 242: 7.42 243: 10.99 244: 10.11 245: 7.51 246: 11.54 247: 11.49 248: 11.63 249: 11.47 250: 11.46 251: 11.44 252: 13.19 253: 13.24 254: 1.81 255: 1.81 256: 1.74 257: 1.86 258: 1.75 259: 1.62 260: 1.73 261: 1.68 262: 1.63 263: 1.80 264: 1.71 265: 1.67 266: 1.75 267: 1.69 268: 1.59 269: 1.74 270: 1.69 271: 1.77 272: 1.73 273: 1.79 274: 1.83 275: 1.74 276: 1.66 277: 1.78 278: 1.78 279: 1.78 280: 1.78 281: 1.77 282: 1.78 283: 1.75 284: 1.83 285: 1.85 286: 1.80 287: 1.86 288: 1.85 289: 1.88 290: 1.87 291: 1.88 292: 1.84 293: 1.71 294: 1.92 IR intensities (km·mol⁻¹) 1: 45.51 2: 24.05 3: 0.79 4: 4.03 5: 1.56 6: 1.60 7:123.36 8: 37.59 9: 34.31 10: 7.52 11: 14.53 12: 16.42 13: 5.53 14: 1.41 15: 5.56 16: 3.71 17: 0.04 18: 3.05 19: 2.35 20: 25.52 21: 4.85 22: 9.84 23: 4.46 24: 8.06 25: 17.60 26: 31.82 27: 6.14 28: 8.07 29: 16.73 30: 5.25 31: 2.25 32: 28.96 33:117.51 34: 14.19 35: 10.16 36: 27.20 37: 8.35 38: 40.86 39: 26.82 40: 0.83 41: 2.17 42: 34.89 43:140.71 44: 21.15 45: 98.39 46: 42.97 47: 30.26 48: 13.43 49: 61.76 50: 34.94 51: 10.73 52: 19.07 53: 71.75 54:133.79 55: 79.84 56: 22.30 57: 55.73 58: 44.74 59: 31.31 60: 57.90 61:106.15 62: 3.39 63: 10.38 64: 23.41 65: 37.77 66: 89.20 67:112.19 68: 26.91 69: 8.85 70: 55.77 71: 6.39 72: 17.23 73: 24.63 74: 92.86 75: 25.09 76: 27.25 77: 12.67 78: 11.18 79: 34.84 80: 16.79 81: 19.05 82: 0.80 83: 18.32 84: 11.73 85: 24.54 86: 24.01 87: 15.17 88: 33.16 89: 8.63 90: 3.17 91:444.63 92: 46.94 93: 10.80 94: 13.06 95: 5.52 96: 1.74 97: 24.24 98:151.76 99: 38.21 100: 31.44 101: 51.91 102: 45.02 103: 12.33 104: 13.02 105:137.53 106: 44.98 107: 59.87 108: 1.99 109: 16.70 110:228.68 111: 6.03 112:233.17 113: 38.15 114: 34.23 115: 65.22 116: 4.88 117: 15.60 118:125.97 119:120.84 120: 95.52 121:129.60 122:130.88 123: 9.27 124:165.28 125: 50.15 126:125.25 127:206.49 128: 9.08 129: 97.26 130: 38.10 131: 22.86 132:120.62 133:210.53 134: 70.48 135: 6.88 136:217.36 137: 3.28 138:134.90 139: 10.00 140: 68.03 141:195.44 142: 62.74 143:163.08 144:475.48 145:140.43 146: 36.98 147: 21.51 148: 86.97 149: 74.78 150: 26.75 151:103.75 152: 8.98 153:246.12 154: 75.58 155: 96.86 156: 60.16 157:158.68 158:138.71 159: 59.52 160:134.44 161:749.51 162: 98.83 163: 23.84 164: 24.43 165: 51.06 166:845.73 167:451.65 168: 37.04 169: 42.27 170: 91.87 171: 11.21 172: 92.24 173: 68.17 174: 8.97 175:516.54 176: 46.62 177: 32.16 178: 25.42 179: 97.55 180: 60.58 181:183.97 182:200.05 183:249.07 184:126.73 185:147.35 186: 83.26 187:269.61 188:118.70 189: 42.67 190: 77.90 191:102.51 192:157.08 193:138.71 194: 39.56 195:197.20 196: 63.32 197:134.82 198:201.59 199: 46.64 200: 50.68 201: 93.53 202:481.69 203: 34.04 204: 94.36 205: 7.63 206: 91.66 207: 16.26 208: 42.17 209:487.55 210: 87.71 211: 30.52 212: 26.75 213: 4.71 214: 52.49 215: 59.37 216:139.89 217: 41.39 218: 11.35 219: 67.82 220: 73.31 221: 20.94 222: 25.82 223:102.96 224: 19.03 225:137.26 226:307.03 227: 53.29 228:220.10 229:212.51 230:102.43 231: 18.36 232: 89.55 233:338.84 234:105.76 235: 17.27 236: 84.65 237:431.32 238: 72.71 239: 72.65 240: 33.47 241: 79.19 242:415.94 243:376.12 244:104.74 245: 95.58 246:198.32 247:162.87 248:573.80 249: 50.72 250: 18.79 251: 25.71 252:****** 253: 42.86 254: 75.24 255:140.60 256: 81.90 257: 34.18 258: 29.69 259: 49.14 260: 2.69 261:581.82 262:570.48 263: 25.17 264: 5.85 265: 59.27 266:231.76 267: 1.84 268: 44.91 269:245.26 270:401.12 271:117.18 272: 62.56 273: 7.61 274: 27.44 275: 21.78 276: 28.78 277: 94.92 278:137.43 279:134.24 280: 51.12 281: 15.46 282:862.78 283: 3.90 284: 34.36 285:265.91 286: 47.38 287: 9.93 288: 67.24 289: 66.99 290: 54.26 291: 29.35 292: 18.26 293: 26.90 294: 65.42 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 0.00 286: 0.00 287: 0.00 288: 0.00 289: 0.00 290: 0.00 291: 0.00 292: 0.00 293: 0.00 294: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo ................................................... : SETUP : :.................................................: : # frequencies 288 : : # 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 1.53 -3.50143 ( 0.00%) -2.08951 (100.00%) -2.08951 2 8.37 -2.49406 ( 0.08%) -1.58607 ( 99.92%) -1.58678 3 24.18 -1.86574 ( 5.18%) -1.27180 ( 94.82%) -1.30258 4 29.30 -1.75203 ( 10.55%) -1.21487 ( 89.45%) -1.27152 5 36.77 -1.61777 ( 22.63%) -1.14760 ( 77.37%) -1.25398 6 40.96 -1.55401 ( 31.05%) -1.11563 ( 68.95%) -1.25174 7 49.22 -1.44555 ( 48.43%) -1.06119 ( 51.57%) -1.24734 8 55.52 -1.37463 ( 60.32%) -1.02554 ( 39.68%) -1.23609 9 57.87 -1.35015 ( 64.22%) -1.01322 ( 35.78%) -1.22960 10 60.86 -1.32049 ( 68.71%) -0.99829 ( 31.29%) -1.21967 11 63.97 -1.29126 ( 72.82%) -0.98357 ( 27.18%) -1.20762 12 70.52 -1.23400 ( 79.82%) -0.95468 ( 20.18%) -1.17764 13 79.32 -1.16506 ( 86.36%) -0.91984 ( 13.64%) -1.13162 14 83.30 -1.13642 ( 88.51%) -0.90533 ( 11.49%) -1.10987 15 88.48 -1.10119 ( 90.75%) -0.88747 ( 9.25%) -1.08141 16 91.52 -1.08146 ( 91.82%) -0.87745 ( 8.18%) -1.06477 17 96.01 -1.05359 ( 93.15%) -0.86327 ( 6.85%) -1.04055 18 103.18 -1.01172 ( 94.77%) -0.84193 ( 5.23%) -1.00284 19 111.64 -0.96605 ( 96.13%) -0.81858 ( 3.87%) -0.96034 20 115.06 -0.94861 ( 96.56%) -0.80964 ( 3.44%) -0.94382 21 123.12 -0.90959 ( 97.35%) -0.78959 ( 2.65%) -0.90641 22 125.30 -0.89951 ( 97.53%) -0.78439 ( 2.47%) -0.89666 23 129.74 -0.87950 ( 97.84%) -0.77407 ( 2.16%) -0.87722 24 137.90 -0.84459 ( 98.30%) -0.75600 ( 1.70%) -0.84308 25 153.63 -0.78318 ( 98.89%) -0.72401 ( 1.11%) -0.78252 26 161.64 -0.75447 ( 99.09%) -0.70895 ( 0.91%) -0.75405 27 168.33 -0.73166 ( 99.23%) -0.69693 ( 0.77%) -0.73139 28 173.04 -0.71620 ( 99.31%) -0.68876 ( 0.69%) -0.71601 29 174.13 -0.71269 ( 99.32%) -0.68690 ( 0.68%) -0.71252 30 178.91 -0.69760 ( 99.39%) -0.67888 ( 0.61%) -0.69748 31 192.29 -0.65761 ( 99.54%) -0.65752 ( 0.46%) -0.65761 32 196.97 -0.64436 ( 99.59%) -0.65039 ( 0.41%) -0.64438 33 202.86 -0.62821 ( 99.63%) -0.64167 ( 0.37%) -0.62826 34 203.93 -0.62531 ( 99.64%) -0.64010 ( 0.36%) -0.62537 35 213.99 -0.59909 ( 99.70%) -0.62584 ( 0.30%) -0.59917 36 218.30 -0.58831 ( 99.73%) -0.61994 ( 0.27%) -0.58839 37 235.03 -0.54865 ( 99.80%) -0.59806 ( 0.20%) -0.54875 38 238.40 -0.54108 ( 99.81%) -0.59384 ( 0.19%) -0.54118 39 242.02 -0.53308 ( 99.82%) -0.58937 ( 0.18%) -0.53318 40 250.68 -0.51454 ( 99.84%) -0.57896 ( 0.16%) -0.51464 41 266.89 -0.48189 ( 99.88%) -0.56040 ( 0.12%) -0.48199 42 272.05 -0.47202 ( 99.89%) -0.55473 ( 0.11%) -0.47211 43 275.58 -0.46540 ( 99.89%) -0.55091 ( 0.11%) -0.46549 44 279.78 -0.45766 ( 99.90%) -0.54642 ( 0.10%) -0.45775 45 282.54 -0.45266 ( 99.90%) -0.54352 ( 0.10%) -0.45275 46 291.90 -0.43617 ( 99.91%) -0.53386 ( 0.09%) -0.43625 47 298.69 -0.42463 ( 99.92%) -0.52705 ( 0.08%) -0.42471 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.345E+23 29795.567 187.154 186.746 ROT 0.749E+08 888.752 2.981 39.013 INT 0.258E+31 30684.319 190.135 225.758 TR 0.242E+29 1481.254 4.968 46.096 TOT 32165.5729 195.1032 271.8545 1137.4394 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.512591E-01 0.801328E+00 0.129167E+00 0.672161E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -162.627393501371 Eh :: ::.................................................:: :: total energy -163.299554300636 Eh :: :: zero point energy 0.750068561012 Eh :: :: G(RRHO) w/o ZPVE -0.077907761746 Eh :: :: G(RRHO) contrib. 0.672160799265 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -163.299554300636 Eh | | TOTAL ENTHALPY -162.498226636358 Eh | | TOTAL FREE ENERGY -162.627393501371 Eh | | GRADIENT NORM 0.000156482351 Eh/α | | HOMO-LUMO GAP 0.135742771755 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:46:12.741 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 53.902 sec * cpu-time: 0 d, 0 h, 6 min, 52.884 sec * ratio c/w: 7.660 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.172 sec * cpu-time: 0 d, 0 h, 0 min, 1.201 sec * ratio c/w: 6.987 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 21.546 sec * cpu-time: 0 d, 0 h, 2 min, 43.946 sec * ratio c/w: 7.609 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 32.020 sec * cpu-time: 0 d, 0 h, 4 min, 6.527 sec * ratio c/w: 7.699 speedup