----------------------------------------------------------- | ===================== | | 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 09:46:59.657 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node312 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 263 : : # atomic orbitals 262 : : # shells 152 : : # electrons 275 : : 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 -152.0614165 -0.152061E+03 0.438E-05 0.10 0.0 T 2 -152.0614164 0.871890E-08 0.412E-04 0.10 24.5 T 3 -152.0614165 -0.874238E-08 0.380E-05 0.10 265.9 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7296843 -19.8557 ... ... ... ... 132 2.0000 -0.3642958 -9.9130 133 2.0000 -0.3636376 -9.8951 134 2.0000 -0.3614218 -9.8348 135 2.0000 -0.3551505 -9.6641 136 2.0000 -0.3395774 -9.2404 137 1.9932 -0.3011111 -8.1937 138 0.8658 -0.2916149 -7.9352 (HOMO) 139 0.1111 -0.2879190 -7.8347 (LUMO) 140 0.0299 -0.2865898 -7.7985 141 -0.2694900 -7.3332 142 -0.2498791 -6.7996 143 -0.2493863 -6.7861 ... ... ... 262 1.7600023 47.8921 ------------------------------------------------------------- HL-Gap 0.0036959 Eh 0.1006 eV Fermi-level -0.2931358 Eh -7.9766 eV SCC (total) 0 d, 0 h, 0 min, 0.139 sec SCC setup ... 0 min, 0.004 sec ( 2.852%) Dispersion ... 0 min, 0.004 sec ( 2.672%) classical contributions ... 0 min, 0.000 sec ( 0.293%) integral evaluation ... 0 min, 0.014 sec ( 10.360%) iterations ... 0 min, 0.051 sec ( 36.296%) molecular gradient ... 0 min, 0.064 sec ( 46.199%) printout ... 0 min, 0.002 sec ( 1.291%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -150.149134195143 Eh :: :: total w/o Gsasa/hb -150.110321442098 Eh :: :: gradient norm 0.083648640674 Eh/a0 :: :: HOMO-LUMO gap 0.100571115030 eV :: ::.................................................:: :: SCC energy -152.061416457208 Eh :: :: -> isotropic ES 0.164508867217 Eh :: :: -> anisotropic ES 0.026403575078 Eh :: :: -> anisotropic XC 0.093780336860 Eh :: :: -> dispersion -0.157724166066 Eh :: :: -> Gsolv -0.061866862182 Eh :: :: -> Gelec -0.023054109137 Eh :: :: -> Gsasa -0.043336632917 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.900646396429 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 9.9955615720892770E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010068 0.010147 0.010297 0.010350 0.010448 0.010550 0.010725 0.010792 0.011079 0.011114 0.011196 Highest eigenvalues 2.055891 2.067383 2.089614 2.097015 2.126754 2.134642 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -152.0614165 -0.152061E+03 0.152E-05 0.10 0.0 T 2 -152.0614165 0.827384E-09 0.121E-04 0.10 83.8 T 3 -152.0614165 -0.820734E-09 0.198E-05 0.10 510.2 T SCC iter. ... 0 min, 0.044 sec gradient ... 0 min, 0.064 sec * total energy : -150.1491342 Eh change -0.5857714E-10 Eh gradient norm : 0.0836486 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3582093 α lambda -0.1723491E-01 maximum displ.: 0.1252116 α in ANC's #54, #85, #73, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -152.1546559 -0.152155E+03 0.319E-01 0.06 0.0 T 2 -152.1099900 0.446659E-01 0.108E+00 0.52 1.0 T 3 -152.1564340 -0.464440E-01 0.252E-01 0.18 1.0 T 4 -152.1574699 -0.103593E-02 0.129E-01 0.15 1.0 T 5 -152.1396000 0.178699E-01 0.669E-01 0.01 1.0 T 6 -152.1583051 -0.187051E-01 0.916E-02 0.10 1.0 T 7 -152.1580520 0.253113E-03 0.864E-02 0.13 1.0 T 8 -152.1578223 0.229666E-03 0.116E-01 0.13 1.0 T 9 -152.1582812 -0.458854E-03 0.575E-02 0.11 1.0 T 10 -152.1583040 -0.228788E-04 0.407E-02 0.11 1.0 T 11 -152.1583944 -0.903764E-04 0.668E-03 0.10 1.5 T 12 -152.1583935 0.901235E-06 0.678E-03 0.10 1.5 T 13 -152.1583961 -0.259082E-05 0.103E-03 0.10 9.8 T 14 -152.1583961 0.113262E-07 0.116E-03 0.10 8.7 T 15 -152.1583962 -0.532635E-07 0.439E-04 0.10 23.0 T 16 -152.1583962 -0.117582E-07 0.128E-04 0.10 79.1 T SCC iter. ... 0 min, 0.223 sec gradient ... 0 min, 0.064 sec * total energy : -150.1609247 Eh change -0.1179046E-01 Eh gradient norm : 0.0348899 Eh/α predicted -0.9724908E-02 ( -17.52%) displ. norm : 0.3875190 α lambda -0.5630828E-02 maximum displ.: 0.1268499 α in ANC's #21, #54, #23, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -152.2060956 -0.152206E+03 0.292E-01 0.07 0.0 T 2 -152.1733406 0.327551E-01 0.976E-01 0.49 1.0 T 3 -152.2073162 -0.339756E-01 0.264E-01 0.18 1.0 T 4 -152.2078494 -0.533272E-03 0.171E-01 0.16 1.0 T 5 -152.2049457 0.290371E-02 0.316E-01 0.05 1.0 T 6 -152.2086017 -0.365601E-02 0.964E-02 0.12 1.0 T 7 -152.2090442 -0.442451E-03 0.214E-02 0.10 1.0 T 8 -152.2089208 0.123389E-03 0.533E-02 0.11 1.0 T 9 -152.2090866 -0.165810E-03 0.133E-02 0.10 1.0 T 10 -152.2090945 -0.787641E-05 0.477E-03 0.10 2.1 T 11 -152.2090941 0.370730E-06 0.429E-03 0.10 2.4 T 12 -152.2090948 -0.730380E-06 0.320E-03 0.10 3.2 T 13 -152.2090951 -0.289027E-06 0.242E-03 0.10 4.2 T 14 -152.2090952 -0.100992E-06 0.141E-03 0.10 7.2 T 15 -152.2090953 -0.306123E-07 0.124E-03 0.10 8.2 T 16 -152.2090953 -0.534578E-07 0.527E-04 0.10 19.2 T 17 -152.2090953 -0.130258E-07 0.195E-04 0.10 51.8 T SCC iter. ... 0 min, 0.236 sec gradient ... 0 min, 0.064 sec * total energy : -150.1644075 Eh change -0.3482802E-02 Eh gradient norm : 0.0112278 Eh/α predicted -0.3242112E-02 ( -6.91%) displ. norm : 0.3195920 α lambda -0.1489399E-02 maximum displ.: 0.1137787 α in ANC's #10, #21, #23, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -152.2079539 -0.152208E+03 0.363E-01 0.05 0.0 T 2 -152.1465531 0.614008E-01 0.137E+00 0.66 1.0 T 3 -152.2094288 -0.628757E-01 0.340E-01 0.27 1.0 T 4 -152.2104909 -0.106211E-02 0.271E-01 0.23 1.0 T 5 -152.2135301 -0.303919E-02 0.114E-01 0.13 1.0 T 6 -152.2139016 -0.371473E-03 0.683E-02 0.09 1.0 T 7 -152.2142078 -0.306187E-03 0.258E-02 0.10 1.0 T 8 -152.2141630 0.447634E-04 0.331E-02 0.09 1.0 T 9 -152.2141589 0.407497E-05 0.393E-02 0.11 1.0 T 10 -152.2142157 -0.567565E-04 0.667E-03 0.10 1.5 T 11 -152.2142151 0.551327E-06 0.705E-03 0.10 1.4 T 12 -152.2142169 -0.172712E-05 0.150E-03 0.10 6.7 T 13 -152.2142169 -0.682905E-07 0.756E-04 0.10 13.4 T 14 -152.2142169 0.475529E-08 0.561E-04 0.10 18.0 T SCC iter. ... 0 min, 0.193 sec gradient ... 0 min, 0.064 sec * total energy : -150.1654920 Eh change -0.1084567E-02 Eh gradient norm : 0.0087477 Eh/α predicted -0.8208181E-03 ( -24.32%) displ. norm : 0.4138514 α lambda -0.1179461E-02 maximum displ.: 0.1759965 α in ANC's #10, #21, #16, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -152.2054305 -0.152205E+03 0.302E-01 0.06 0.0 T 2 -152.1632108 0.422198E-01 0.109E+00 0.57 1.0 T 3 -152.2060196 -0.428089E-01 0.316E-01 0.24 1.0 T 4 -152.2066313 -0.611638E-03 0.248E-01 0.21 1.0 T 5 -152.2097022 -0.307096E-02 0.377E-02 0.10 1.0 T 6 -152.2096196 0.826606E-04 0.639E-02 0.11 1.0 T 7 -152.2094621 0.157480E-03 0.809E-02 0.08 1.0 T 8 -152.2096758 -0.213681E-03 0.305E-02 0.09 1.0 T 9 -152.2096938 -0.180491E-04 0.194E-02 0.10 1.0 T 10 -152.2097118 -0.179527E-04 0.324E-03 0.10 3.1 T 11 -152.2097115 0.295586E-06 0.492E-03 0.10 2.1 T 12 -152.2097129 -0.139503E-05 0.704E-04 0.10 14.4 T 13 -152.2097129 -0.939872E-08 0.548E-04 0.10 18.4 T 14 -152.2097129 0.825167E-08 0.737E-04 0.10 13.7 T SCC iter. ... 0 min, 0.195 sec gradient ... 0 min, 0.064 sec * total energy : -150.1662177 Eh change -0.7256738E-03 Eh gradient norm : 0.0085073 Eh/α predicted -0.6907453E-03 ( -4.81%) displ. norm : 0.3295229 α lambda -0.6565392E-03 maximum displ.: 0.1779053 α in ANC's #10, #16, #12, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -152.2038574 -0.152204E+03 0.168E-01 0.08 0.0 T 2 -152.1910692 0.127883E-01 0.602E-01 0.33 1.0 T 3 -152.2044360 -0.133668E-01 0.115E-01 0.12 1.0 T 4 -152.2044435 -0.755317E-05 0.742E-02 0.12 1.0 T 5 -152.2029595 0.148405E-02 0.208E-01 0.06 1.0 T 6 -152.2046929 -0.173340E-02 0.320E-02 0.10 1.0 T 7 -152.2046544 0.384788E-04 0.314E-02 0.09 1.0 T 8 -152.2047104 -0.560063E-04 0.578E-03 0.10 1.7 T 9 -152.2047100 0.421004E-06 0.436E-03 0.10 2.3 T 10 -152.2047107 -0.714779E-06 0.251E-03 0.10 4.0 T 11 -152.2047110 -0.288062E-06 0.841E-04 0.10 12.0 T 12 -152.2047110 -0.269785E-07 0.372E-04 0.10 27.1 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.064 sec * total energy : -150.1665695 Eh change -0.3518190E-03 Eh gradient norm : 0.0075319 Eh/α predicted -0.3639190E-03 ( 3.44%) displ. norm : 0.2186324 α lambda -0.3635269E-03 maximum displ.: 0.1203911 α in ANC's #10, #12, #4, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -152.2041330 -0.152204E+03 0.407E-02 0.10 0.0 T 2 -152.2036370 0.495921E-03 0.129E-01 0.08 1.0 T 3 -152.2038140 -0.176979E-03 0.877E-02 0.12 1.0 T 4 -152.2041345 -0.320513E-03 0.242E-02 0.10 1.0 T 5 -152.2041414 -0.682990E-05 0.215E-02 0.10 1.0 T 6 -152.2041436 -0.224288E-05 0.262E-03 0.10 3.9 T 7 -152.2041428 0.817757E-06 0.429E-03 0.10 2.4 T 8 -152.2041437 -0.942890E-06 0.628E-04 0.10 16.1 T 9 -152.2041437 0.430434E-07 0.105E-03 0.10 9.7 T 10 -152.2041437 -0.464833E-07 0.493E-04 0.10 20.5 T SCC iter. ... 0 min, 0.139 sec gradient ... 0 min, 0.064 sec * total energy : -150.1668566 Eh change -0.2870949E-03 Eh gradient norm : 0.0049994 Eh/α predicted -0.1905129E-03 ( -33.64%) displ. norm : 0.3459387 α lambda -0.4510957E-03 maximum displ.: 0.1914402 α in ANC's #10, #4, #12, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -152.2063811 -0.152206E+03 0.794E-02 0.11 0.0 T 2 -152.1652645 0.411166E-01 0.932E-01 0.01 1.0 T 3 -152.2065537 -0.412892E-01 0.756E-02 0.10 1.0 T 4 -152.2064952 0.584517E-04 0.470E-02 0.11 1.0 T 5 -152.2065410 -0.457499E-04 0.327E-02 0.10 1.0 T 6 -152.2065892 -0.482926E-04 0.105E-02 0.10 1.0 T 7 -152.2065926 -0.334695E-05 0.838E-03 0.10 1.2 T 8 -152.2065940 -0.140604E-05 0.250E-03 0.10 4.0 T 9 -152.2065942 -0.227430E-06 0.820E-04 0.10 12.3 T 10 -152.2065942 0.610563E-07 0.121E-03 0.10 8.4 T 11 -152.2065942 -0.495087E-07 0.607E-04 0.10 16.7 T SCC iter. ... 0 min, 0.155 sec gradient ... 0 min, 0.064 sec * total energy : -150.1671818 Eh change -0.3251896E-03 Eh gradient norm : 0.0045135 Eh/α predicted -0.2525404E-03 ( -22.34%) displ. norm : 0.3441695 α lambda -0.2831377E-03 maximum displ.: 0.1857928 α in ANC's #10, #4, #12, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -152.2080233 -0.152208E+03 0.598E-02 0.11 0.0 T 2 -152.2026115 0.541181E-02 0.351E-01 0.05 1.0 T 3 -152.2079044 -0.529290E-02 0.907E-02 0.12 1.0 T 4 -152.2080671 -0.162652E-03 0.298E-02 0.10 1.0 T 5 -152.2080551 0.120034E-04 0.304E-02 0.11 1.0 T 6 -152.2080664 -0.112772E-04 0.967E-03 0.10 1.0 T 7 -152.2080696 -0.328458E-05 0.716E-03 0.10 1.4 T 8 -152.2080725 -0.283020E-05 0.220E-03 0.10 4.6 T 9 -152.2080726 -0.149579E-06 0.450E-04 0.10 22.5 T 10 -152.2080726 0.296163E-08 0.520E-04 0.10 19.4 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.064 sec * total energy : -150.1674027 Eh change -0.2208694E-03 Eh gradient norm : 0.0053590 Eh/α predicted -0.1583384E-03 ( -28.31%) displ. norm : 0.3918967 α lambda -0.2879115E-03 maximum displ.: 0.2018600 α in ANC's #10, #4, #12, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -152.2091432 -0.152209E+03 0.605E-02 0.11 0.0 T 2 -152.2070070 0.213628E-02 0.230E-01 0.07 1.0 T 3 -152.2088439 -0.183691E-02 0.102E-01 0.12 1.0 T 4 -152.2091677 -0.323820E-03 0.360E-02 0.10 1.0 T 5 -152.2091079 0.597998E-04 0.407E-02 0.11 1.0 T 6 -152.2091707 -0.628131E-04 0.326E-03 0.10 3.1 T 7 -152.2091701 0.601069E-06 0.507E-03 0.10 2.0 T 8 -152.2091714 -0.126337E-05 0.128E-03 0.10 7.9 T 9 -152.2091714 -0.139047E-07 0.598E-04 0.10 16.9 T 10 -152.2091714 -0.386979E-08 0.358E-04 0.10 28.2 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.064 sec * total energy : -150.1676233 Eh change -0.2206293E-03 Eh gradient norm : 0.0047882 Eh/α predicted -0.1660658E-03 ( -24.73%) displ. norm : 0.3633810 α lambda -0.2281119E-03 maximum displ.: 0.1741146 α in ANC's #4, #10, #12, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -152.2092306 -0.152209E+03 0.532E-02 0.11 0.0 T 2 -152.2092186 0.119444E-04 0.717E-02 0.10 1.0 T 3 -152.2092343 -0.156648E-04 0.348E-02 0.11 1.0 T 4 -152.2090685 0.165788E-03 0.677E-02 0.09 1.0 T 5 -152.2091506 -0.820407E-04 0.462E-02 0.11 1.0 T 6 -152.2092371 -0.865530E-04 0.517E-03 0.11 2.0 T 7 -152.2092383 -0.121812E-05 0.172E-03 0.10 5.9 T 8 -152.2092384 -0.494965E-07 0.169E-03 0.10 6.0 T 9 -152.2092384 0.225904E-08 0.124E-03 0.10 8.2 T 10 -152.2092384 -0.561583E-07 0.586E-04 0.10 17.2 T 11 -152.2092384 0.341092E-07 0.740E-04 0.10 13.7 T SCC iter. ... 0 min, 0.153 sec gradient ... 0 min, 0.064 sec * total energy : -150.1677888 Eh change -0.1654900E-03 Eh gradient norm : 0.0034569 Eh/α predicted -0.1291182E-03 ( -21.98%) displ. norm : 0.2614928 α lambda -0.1317600E-03 maximum displ.: 0.1415810 α in ANC's #4, #10, #37, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -152.2092212 -0.152209E+03 0.380E-02 0.10 0.0 T 2 -152.2092112 0.999257E-05 0.385E-02 0.11 1.0 T 3 -152.2090912 0.119995E-03 0.588E-02 0.10 1.0 T 4 -152.2090149 0.763468E-04 0.759E-02 0.12 1.0 T 5 -152.2092225 -0.207592E-03 0.144E-02 0.11 1.0 T 6 -152.2092227 -0.226666E-06 0.758E-03 0.11 1.3 T 7 -152.2092250 -0.233778E-05 0.190E-03 0.10 5.3 T 8 -152.2092251 -0.938165E-07 0.148E-03 0.11 6.8 T 9 -152.2092252 -0.532551E-07 0.752E-04 0.11 13.4 T 10 -152.2092252 -0.143836E-07 0.323E-04 0.10 31.3 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.064 sec * total energy : -150.1678853 Eh change -0.9654188E-04 Eh gradient norm : 0.0025903 Eh/α predicted -0.7038497E-04 ( -27.09%) displ. norm : 0.2170197 α lambda -0.9272175E-04 maximum displ.: 0.1269510 α in ANC's #4, #15, #8, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -152.2089935 -0.152209E+03 0.320E-02 0.11 0.0 T 2 -152.2089704 0.231465E-04 0.368E-02 0.10 1.0 T 3 -152.2088260 0.144367E-03 0.639E-02 0.12 1.0 T 4 -152.2089309 -0.104871E-03 0.454E-02 0.10 1.0 T 5 -152.2089931 -0.622379E-04 0.138E-02 0.11 1.0 T 6 -152.2089956 -0.249052E-05 0.484E-03 0.11 2.1 T 7 -152.2089963 -0.669502E-06 0.830E-04 0.11 12.2 T 8 -152.2089963 0.691762E-08 0.106E-03 0.11 9.5 T 9 -152.2089963 -0.735119E-08 0.411E-04 0.11 24.6 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.064 sec * total energy : -150.1679577 Eh change -0.7232897E-04 Eh gradient norm : 0.0024906 Eh/α predicted -0.4854517E-04 ( -32.88%) displ. norm : 0.2322407 α lambda -0.9599751E-04 maximum displ.: 0.1383838 α in ANC's #4, #15, #8, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -152.2089408 -0.152209E+03 0.352E-02 0.11 0.0 T 2 -152.2080914 0.849433E-03 0.136E-01 0.08 1.0 T 3 -152.2089281 -0.836718E-03 0.344E-02 0.11 1.0 T 4 -152.2089375 -0.939265E-05 0.310E-02 0.11 1.0 T 5 -152.2089514 -0.138514E-04 0.125E-02 0.11 1.0 T 6 -152.2089525 -0.110739E-05 0.347E-03 0.11 2.9 T 7 -152.2089524 0.611610E-07 0.204E-03 0.11 5.0 T 8 -152.2089523 0.854483E-07 0.228E-03 0.10 4.4 T 9 -152.2089527 -0.325342E-06 0.510E-04 0.11 19.8 T 10 -152.2089526 0.131201E-07 0.629E-04 0.11 16.0 T SCC iter. ... 0 min, 0.138 sec gradient ... 0 min, 0.064 sec * total energy : -150.1680354 Eh change -0.7776569E-04 Eh gradient norm : 0.0028057 Eh/α predicted -0.5058922E-04 ( -34.95%) displ. norm : 0.3145903 α lambda -0.1219004E-03 maximum displ.: 0.1844268 α in ANC's #4, #6, #15, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -152.2083745 -0.152208E+03 0.494E-02 0.11 0.0 T 2 -152.2047237 0.365078E-02 0.280E-01 0.06 1.0 T 3 -152.2083965 -0.367282E-02 0.423E-02 0.11 1.0 T 4 -152.2083908 0.574804E-05 0.384E-02 0.11 1.0 T 5 -152.2084057 -0.149329E-04 0.182E-02 0.11 1.0 T 6 -152.2084104 -0.467557E-05 0.414E-03 0.11 2.4 T 7 -152.2084098 0.554205E-06 0.411E-03 0.11 2.5 T 8 -152.2084106 -0.811602E-06 0.223E-03 0.11 4.5 T 9 -152.2084109 -0.269989E-06 0.610E-04 0.11 16.6 T 10 -152.2084109 0.223100E-07 0.769E-04 0.11 13.1 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.064 sec * total energy : -150.1681371 Eh change -0.1017225E-03 Eh gradient norm : 0.0036387 Eh/α predicted -0.6698616E-04 ( -34.15%) displ. norm : 0.4328089 α lambda -0.1721800E-03 maximum displ.: 0.2478604 α in ANC's #4, #6, #2, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -152.2083925 -0.152208E+03 0.698E-02 0.12 0.0 T 2 -152.1970268 0.113657E-01 0.495E-01 0.04 1.0 T 3 -152.2084547 -0.114279E-01 0.591E-02 0.11 1.0 T 4 -152.2084362 0.185203E-04 0.537E-02 0.11 1.0 T 5 -152.2084726 -0.363843E-04 0.169E-02 0.11 1.0 T 6 -152.2084744 -0.178681E-05 0.840E-03 0.10 1.2 T 7 -152.2084755 -0.108911E-05 0.700E-03 0.11 1.4 T 8 -152.2084787 -0.323625E-05 0.201E-03 0.11 5.0 T 9 -152.2084788 -0.957265E-07 0.703E-04 0.11 14.4 T 10 -152.2084788 -0.109783E-07 0.388E-04 0.11 26.0 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.064 sec * total energy : -150.1682827 Eh change -0.1455356E-03 Eh gradient norm : 0.0043020 Eh/α predicted -0.1022217E-03 ( -29.76%) displ. norm : 0.5614044 α lambda -0.2329317E-03 maximum displ.: 0.3147681 α in ANC's #4, #2, #6, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -152.2072847 -0.152207E+03 0.889E-02 0.12 0.0 T 2 -152.1950641 0.122206E-01 0.526E-01 0.04 1.0 T 3 -152.2071802 -0.121161E-01 0.101E-01 0.12 1.0 T 4 -152.2073626 -0.182345E-03 0.613E-02 0.11 1.0 T 5 -152.2073070 0.555563E-04 0.323E-02 0.12 1.0 T 6 -152.2073604 -0.533367E-04 0.159E-02 0.10 1.0 T 7 -152.2073783 -0.179763E-04 0.736E-03 0.11 1.4 T 8 -152.2073802 -0.185330E-05 0.277E-03 0.11 3.6 T 9 -152.2073804 -0.225231E-06 0.105E-03 0.11 9.6 T 10 -152.2073805 -0.415170E-07 0.568E-04 0.11 17.8 T 11 -152.2073805 0.373279E-08 0.450E-04 0.11 22.4 T SCC iter. ... 0 min, 0.150 sec gradient ... 0 min, 0.064 sec * total energy : -150.1684774 Eh change -0.1947260E-03 Eh gradient norm : 0.0059031 Eh/α predicted -0.1531741E-03 ( -21.34%) displ. norm : 0.6154913 α lambda -0.3216514E-03 maximum displ.: 0.3212675 α in ANC's #4, #2, #6, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -152.2090565 -0.152209E+03 0.995E-02 0.12 0.0 T 2 -152.1965463 0.125103E-01 0.540E-01 0.04 1.0 T 3 -152.2087799 -0.122337E-01 0.121E-01 0.13 1.0 T 4 -152.2091371 -0.357184E-03 0.715E-02 0.11 1.0 T 5 -152.2090748 0.623362E-04 0.303E-02 0.12 1.0 T 6 -152.2091201 -0.453519E-04 0.226E-02 0.10 1.0 T 7 -152.2091576 -0.374613E-04 0.470E-03 0.11 2.2 T 8 -152.2091562 0.140193E-05 0.545E-03 0.11 1.9 T 9 -152.2091579 -0.168465E-05 0.157E-03 0.11 6.4 T 10 -152.2091579 -0.543817E-07 0.104E-03 0.11 9.7 T 11 -152.2091580 -0.310705E-07 0.433E-04 0.11 23.3 T 12 -152.2091580 -0.232117E-08 0.310E-04 0.11 32.6 T SCC iter. ... 0 min, 0.166 sec gradient ... 0 min, 0.064 sec * total energy : -150.1687219 Eh change -0.2444427E-03 Eh gradient norm : 0.0052018 Eh/α predicted -0.2217545E-03 ( -9.28%) displ. norm : 0.6083464 α lambda -0.2928298E-03 maximum displ.: 0.3206200 α in ANC's #4, #2, #6, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -152.2069877 -0.152207E+03 0.936E-02 0.12 0.0 T 2 -152.2052124 0.177525E-02 0.251E-01 0.08 1.0 T 3 -152.2061555 -0.943053E-03 0.146E-01 0.15 1.0 T 4 -152.2068714 -0.715907E-03 0.782E-02 0.10 1.0 T 5 -152.2068571 0.143024E-04 0.464E-02 0.12 1.0 T 6 -152.2070140 -0.156928E-03 0.914E-03 0.11 1.1 T 7 -152.2070205 -0.651445E-05 0.331E-03 0.11 3.1 T 8 -152.2070198 0.761934E-06 0.401E-03 0.11 2.5 T 9 -152.2070206 -0.845016E-06 0.129E-03 0.11 7.8 T 10 -152.2070206 -0.403985E-07 0.665E-04 0.11 15.2 T 11 -152.2070206 0.398848E-08 0.700E-04 0.11 14.4 T SCC iter. ... 0 min, 0.149 sec gradient ... 0 min, 0.064 sec * total energy : -150.1689376 Eh change -0.2157658E-03 Eh gradient norm : 0.0064005 Eh/α predicted -0.2006029E-03 ( -7.03%) displ. norm : 0.4228943 α lambda -0.2951669E-03 maximum displ.: 0.1668683 α in ANC's #4, #2, #13, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -152.2110879 -0.152211E+03 0.663E-02 0.11 0.0 T 2 -152.2107065 0.381343E-03 0.108E-01 0.13 1.0 T 3 -152.2101085 0.598043E-03 0.151E-01 0.08 1.0 T 4 -152.2110645 -0.955976E-03 0.616E-02 0.12 1.0 T 5 -152.2110974 -0.329242E-04 0.161E-02 0.11 1.0 T 6 -152.2111048 -0.743490E-05 0.654E-03 0.11 1.5 T 7 -152.2111053 -0.458351E-06 0.382E-03 0.11 2.6 T 8 -152.2111058 -0.474941E-06 0.246E-03 0.11 4.1 T 9 -152.2111058 -0.360087E-07 0.204E-03 0.11 5.0 T 10 -152.2111060 -0.168922E-06 0.722E-04 0.11 14.0 T 11 -152.2111060 -0.323765E-07 0.304E-04 0.11 33.2 T SCC iter. ... 0 min, 0.152 sec gradient ... 0 min, 0.064 sec * total energy : -150.1691192 Eh change -0.1816043E-03 Eh gradient norm : 0.0050927 Eh/α predicted -0.1739783E-03 ( -4.20%) displ. norm : 0.5268472 α lambda -0.1900798E-03 maximum displ.: 0.2769556 α in ANC's #4, #2, #6, ... * RMSD in coord.: 0.5565972 α energy gain -0.1998503E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9672459890151211E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010080 0.010220 0.010299 0.010358 0.010465 0.010690 0.010841 0.010894 0.011198 0.011240 0.011501 Highest eigenvalues 2.123264 2.147489 2.176403 2.182323 2.220440 2.233299 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -152.2058252 -0.152206E+03 0.718E-02 0.11 0.0 T 2 -152.2056730 0.152208E-03 0.100E-01 0.10 1.0 T 3 -152.2053481 0.324901E-03 0.113E-01 0.13 1.0 T 4 -152.2052724 0.756986E-04 0.125E-01 0.09 1.0 T 5 -152.2058283 -0.555914E-03 0.201E-02 0.11 1.0 T 6 -152.2058351 -0.679610E-05 0.556E-03 0.11 1.8 T 7 -152.2058350 0.139719E-06 0.371E-03 0.11 2.7 T 8 -152.2058334 0.154556E-05 0.563E-03 0.11 1.8 T 9 -152.2058358 -0.237615E-05 0.900E-04 0.11 11.2 T 10 -152.2058359 -0.587625E-07 0.314E-04 0.11 32.1 T 11 -152.2058359 0.117704E-07 0.537E-04 0.11 18.8 T SCC iter. ... 0 min, 0.150 sec gradient ... 0 min, 0.064 sec * total energy : -150.1692470 Eh change -0.1277794E-03 Eh gradient norm : 0.0056512 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0673673 α lambda -0.1270943E-03 maximum displ.: 0.0243052 α in ANC's #3, #15, #20, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -152.2092521 -0.152209E+03 0.198E-02 0.11 0.0 T 2 -152.2087461 0.505982E-03 0.101E-01 0.09 1.0 T 3 -152.2092534 -0.507312E-03 0.246E-02 0.11 1.0 T 4 -152.2092578 -0.440405E-05 0.106E-02 0.11 1.0 T 5 -152.2092558 0.199269E-05 0.126E-02 0.11 1.0 T 6 -152.2092581 -0.221655E-05 0.632E-03 0.11 1.6 T 7 -152.2092600 -0.191457E-05 0.181E-03 0.11 5.6 T 8 -152.2092601 -0.170441E-06 0.876E-04 0.11 11.5 T 9 -152.2092601 0.251764E-07 0.926E-04 0.11 10.9 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.064 sec * total energy : -150.1693445 Eh change -0.9753372E-04 Eh gradient norm : 0.0023973 Eh/α predicted -0.6394278E-04 ( -34.44%) displ. norm : 0.1592188 α lambda -0.1534671E-03 maximum displ.: 0.0628612 α in ANC's #3, #20, #15, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -152.2123358 -0.152212E+03 0.324E-02 0.11 0.0 T 2 -152.2111897 0.114614E-02 0.136E-01 0.08 1.0 T 3 -152.2123292 -0.113955E-02 0.314E-02 0.11 1.0 T 4 -152.2122933 0.359274E-04 0.322E-02 0.12 1.0 T 5 -152.2123306 -0.372782E-04 0.221E-02 0.11 1.0 T 6 -152.2123545 -0.239411E-04 0.421E-03 0.11 2.4 T 7 -152.2123545 0.439304E-07 0.285E-03 0.11 3.5 T 8 -152.2123548 -0.341517E-06 0.977E-04 0.11 10.3 T 9 -152.2123548 0.251398E-07 0.110E-03 0.11 9.2 T 10 -152.2123548 -0.295375E-07 0.489E-04 0.11 20.7 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.063 sec * total energy : -150.1694506 Eh change -0.1060553E-03 Eh gradient norm : 0.0026674 Eh/α predicted -0.7867970E-04 ( -25.81%) displ. norm : 0.2023056 α lambda -0.1184728E-03 maximum displ.: 0.0829963 α in ANC's #3, #20, #9, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -152.2126530 -0.152213E+03 0.408E-02 0.11 0.0 T 2 -152.2108232 0.182977E-02 0.190E-01 0.08 1.0 T 3 -152.2126572 -0.183395E-02 0.417E-02 0.11 1.0 T 4 -152.2126097 0.474643E-04 0.364E-02 0.12 1.0 T 5 -152.2126336 -0.239311E-04 0.315E-02 0.10 1.0 T 6 -152.2126751 -0.414331E-04 0.770E-03 0.11 1.3 T 7 -152.2126770 -0.188125E-05 0.281E-03 0.11 3.6 T 8 -152.2126774 -0.405972E-06 0.138E-03 0.11 7.3 T 9 -152.2126775 -0.826643E-07 0.751E-04 0.11 13.5 T 10 -152.2126775 -0.124758E-07 0.377E-04 0.11 26.8 T SCC iter. ... 0 min, 0.146 sec gradient ... 0 min, 0.065 sec * total energy : -150.1695378 Eh change -0.8721728E-04 Eh gradient norm : 0.0040366 Eh/α predicted -0.6166105E-04 ( -29.30%) displ. norm : 0.2838489 α lambda -0.1334577E-03 maximum displ.: 0.1238940 α in ANC's #3, #20, #9, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -152.2110742 -0.152211E+03 0.510E-02 0.11 0.0 T 2 -152.2093311 0.174308E-02 0.180E-01 0.08 1.0 T 3 -152.2110692 -0.173805E-02 0.541E-02 0.12 1.0 T 4 -152.2109285 0.140651E-03 0.540E-02 0.12 1.0 T 5 -152.2110780 -0.149503E-03 0.239E-02 0.11 1.0 T 6 -152.2110934 -0.153437E-04 0.908E-03 0.11 1.1 T 7 -152.2110991 -0.570207E-05 0.135E-03 0.11 7.5 T 8 -152.2110991 -0.793898E-08 0.126E-03 0.11 8.0 T 9 -152.2110990 0.267650E-07 0.120E-03 0.11 8.4 T 10 -152.2110991 -0.634114E-07 0.484E-04 0.11 20.9 T 11 -152.2110991 0.170540E-07 0.650E-04 0.11 15.5 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.065 sec * total energy : -150.1696251 Eh change -0.8731623E-04 Eh gradient norm : 0.0041391 Eh/α predicted -0.7211825E-04 ( -17.41%) displ. norm : 0.1746883 α lambda -0.7958311E-04 maximum displ.: 0.0854219 α in ANC's #3, #9, #20, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -152.2096700 -0.152210E+03 0.312E-02 0.11 0.0 T 2 -152.2090393 0.630750E-03 0.129E-01 0.09 1.0 T 3 -152.2096149 -0.575564E-03 0.419E-02 0.12 1.0 T 4 -152.2096747 -0.598083E-04 0.196E-02 0.11 1.0 T 5 -152.2096691 0.555055E-05 0.131E-02 0.11 1.0 T 6 -152.2096777 -0.861621E-05 0.555E-03 0.11 1.8 T 7 -152.2096797 -0.193941E-05 0.105E-03 0.11 9.7 T 8 -152.2096797 -0.206689E-07 0.672E-04 0.11 15.0 T 9 -152.2096797 -0.704384E-08 0.577E-04 0.11 17.5 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.065 sec * total energy : -150.1696873 Eh change -0.6218613E-04 Eh gradient norm : 0.0029455 Eh/α predicted -0.4100627E-04 ( -34.06%) displ. norm : 0.2129219 α lambda -0.1150245E-03 maximum displ.: 0.1110040 α in ANC's #3, #6, #9, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -152.2088824 -0.152209E+03 0.364E-02 0.11 0.0 T 2 -152.2085926 0.289757E-03 0.114E-01 0.09 1.0 T 3 -152.2087453 -0.152722E-03 0.567E-02 0.12 1.0 T 4 -152.2088641 -0.118723E-03 0.259E-02 0.11 1.0 T 5 -152.2088761 -0.120590E-04 0.191E-02 0.11 1.0 T 6 -152.2088914 -0.153311E-04 0.453E-03 0.11 2.2 T 7 -152.2088914 0.901215E-07 0.273E-03 0.11 3.7 T 8 -152.2088917 -0.301220E-06 0.154E-03 0.11 6.6 T 9 -152.2088917 -0.966742E-08 0.144E-03 0.11 7.0 T 10 -152.2088917 -0.785035E-07 0.674E-04 0.11 15.0 T 11 -152.2088918 -0.255236E-07 0.136E-04 0.11 74.5 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.065 sec * total energy : -150.1697679 Eh change -0.8055800E-04 Eh gradient norm : 0.0022215 Eh/α predicted -0.6013205E-04 ( -25.36%) displ. norm : 0.1941035 α lambda -0.6481810E-04 maximum displ.: 0.1053815 α in ANC's #3, #6, #9, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -152.2093496 -0.152209E+03 0.303E-02 0.11 0.0 T 2 -152.2087764 0.573156E-03 0.129E-01 0.09 1.0 T 3 -152.2092912 -0.514775E-03 0.401E-02 0.12 1.0 T 4 -152.2093462 -0.549570E-04 0.208E-02 0.11 1.0 T 5 -152.2093502 -0.399791E-05 0.134E-02 0.11 1.0 T 6 -152.2093586 -0.840862E-05 0.324E-03 0.11 3.1 T 7 -152.2093591 -0.482549E-06 0.764E-04 0.11 13.2 T 8 -152.2093590 0.607349E-07 0.122E-03 0.11 8.3 T 9 -152.2093591 -0.764474E-07 0.318E-04 0.11 31.8 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.065 sec * total energy : -150.1698178 Eh change -0.4988871E-04 Eh gradient norm : 0.0028706 Eh/α predicted -0.3363115E-04 ( -32.59%) displ. norm : 0.1886012 α lambda -0.6016083E-04 maximum displ.: 0.1056519 α in ANC's #3, #6, #9, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -152.2105549 -0.152211E+03 0.247E-02 0.11 0.0 T 2 -152.2103012 0.253783E-03 0.871E-02 0.10 1.0 T 3 -152.2105109 -0.209722E-03 0.347E-02 0.12 1.0 T 4 -152.2105495 -0.386306E-04 0.196E-02 0.11 1.0 T 5 -152.2105532 -0.367928E-05 0.116E-02 0.11 1.0 T 6 -152.2105597 -0.649050E-05 0.256E-03 0.11 3.9 T 7 -152.2105598 -0.102629E-06 0.975E-04 0.11 10.4 T 8 -152.2105597 0.428853E-07 0.119E-03 0.11 8.5 T 9 -152.2105598 -0.770997E-07 0.442E-04 0.11 22.9 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.065 sec * total energy : -150.1698654 Eh change -0.4764982E-04 Eh gradient norm : 0.0024961 Eh/α predicted -0.3116042E-04 ( -34.61%) displ. norm : 0.2028749 α lambda -0.5509740E-04 maximum displ.: 0.1167010 α in ANC's #3, #6, #4, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -152.2114425 -0.152211E+03 0.231E-02 0.11 0.0 T 2 -152.2112668 0.175770E-03 0.678E-02 0.10 1.0 T 3 -152.2114021 -0.135376E-03 0.353E-02 0.12 1.0 T 4 -152.2114444 -0.422583E-04 0.172E-02 0.11 1.0 T 5 -152.2114402 0.417253E-05 0.111E-02 0.11 1.0 T 6 -152.2114449 -0.466625E-05 0.467E-03 0.11 2.2 T 7 -152.2114462 -0.130092E-05 0.910E-04 0.11 11.1 T 8 -152.2114462 -0.346403E-07 0.675E-04 0.11 15.0 T 9 -152.2114462 -0.818477E-08 0.162E-04 0.11 62.2 T SCC iter. ... 0 min, 0.133 sec gradient ... 0 min, 0.065 sec * total energy : -150.1699088 Eh change -0.4340243E-04 Eh gradient norm : 0.0015960 Eh/α predicted -0.2868288E-04 ( -33.91%) displ. norm : 0.2710451 α lambda -0.4226961E-04 maximum displ.: 0.1587129 α in ANC's #3, #6, #4, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -152.2118854 -0.152212E+03 0.280E-02 0.11 0.0 T 2 -152.2118550 0.304131E-04 0.452E-02 0.11 1.0 T 3 -152.2118079 0.471401E-04 0.449E-02 0.12 1.0 T 4 -152.2118517 -0.438869E-04 0.338E-02 0.11 1.0 T 5 -152.2118816 -0.298240E-04 0.134E-02 0.11 1.0 T 6 -152.2118868 -0.521754E-05 0.542E-03 0.11 1.9 T 7 -152.2118881 -0.130037E-05 0.113E-03 0.11 8.9 T 8 -152.2118881 -0.175930E-09 0.127E-03 0.11 7.9 T 9 -152.2118881 -0.324433E-07 0.673E-04 0.11 15.0 T 10 -152.2118881 -0.134873E-07 0.502E-04 0.11 20.1 T SCC iter. ... 0 min, 0.147 sec gradient ... 0 min, 0.064 sec * total energy : -150.1699541 Eh change -0.4528575E-04 Eh gradient norm : 0.0017583 Eh/α predicted -0.2182549E-04 ( -51.80%) displ. norm : 0.1809995 α lambda -0.2624791E-04 maximum displ.: 0.1058277 α in ANC's #3, #6, #4, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -152.2114081 -0.152211E+03 0.183E-02 0.11 0.0 T 2 -152.2113883 0.198684E-04 0.300E-02 0.11 1.0 T 3 -152.2113625 0.257595E-04 0.337E-02 0.12 1.0 T 4 -152.2114005 -0.380189E-04 0.191E-02 0.11 1.0 T 5 -152.2114073 -0.674774E-05 0.711E-03 0.11 1.4 T 6 -152.2114082 -0.967556E-06 0.391E-03 0.11 2.6 T 7 -152.2114091 -0.908625E-06 0.929E-04 0.11 10.9 T 8 -152.2114092 -0.163117E-07 0.539E-04 0.11 18.7 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.065 sec * total energy : -150.1699876 Eh change -0.3352608E-04 Eh gradient norm : 0.0015657 Eh/α predicted -0.1331648E-04 ( -60.28%) displ. norm : 0.2666586 α lambda -0.4120770E-04 maximum displ.: 0.1481687 α in ANC's #3, #6, #4, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -152.2109800 -0.152211E+03 0.320E-02 0.11 0.0 T 2 -152.2109761 0.390839E-05 0.400E-02 0.11 1.0 T 3 -152.2109722 0.388065E-05 0.274E-02 0.11 1.0 T 4 -152.2105843 0.387867E-03 0.923E-02 0.09 1.0 T 5 -152.2109812 -0.396840E-03 0.845E-03 0.11 1.2 T 6 -152.2109819 -0.764386E-06 0.312E-03 0.11 3.2 T 7 -152.2109820 -0.539732E-07 0.113E-03 0.11 8.9 T 8 -152.2109818 0.234237E-06 0.199E-03 0.11 5.1 T 9 -152.2109820 -0.260625E-06 0.601E-04 0.11 16.8 T 10 -152.2109820 -0.212178E-07 0.323E-04 0.11 31.2 T SCC iter. ... 0 min, 0.149 sec gradient ... 0 min, 0.065 sec * total energy : -150.1700368 Eh change -0.4922317E-04 Eh gradient norm : 0.0014450 Eh/α predicted -0.2125777E-04 ( -56.81%) displ. norm : 0.4181175 α lambda -0.5187226E-04 maximum displ.: 0.2316309 α in ANC's #3, #6, #4, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -152.2093914 -0.152209E+03 0.508E-02 0.11 0.0 T 2 -152.2083535 0.103799E-02 0.161E-01 0.08 1.0 T 3 -152.2092665 -0.913016E-03 0.624E-02 0.12 1.0 T 4 -152.2093896 -0.123103E-03 0.474E-02 0.11 1.0 T 5 -152.2093855 0.405205E-05 0.178E-02 0.11 1.0 T 6 -152.2094034 -0.178418E-04 0.730E-03 0.11 1.4 T 7 -152.2094064 -0.306586E-05 0.393E-03 0.11 2.6 T 8 -152.2094074 -0.999408E-06 0.151E-03 0.11 6.7 T 9 -152.2094075 -0.389202E-07 0.597E-04 0.11 16.9 T 10 -152.2094074 0.253791E-07 0.843E-04 0.11 12.0 T SCC iter. ... 0 min, 0.147 sec gradient ... 0 min, 0.064 sec * total energy : -150.1700900 Eh change -0.5319725E-04 Eh gradient norm : 0.0021895 Eh/α predicted -0.2795381E-04 ( -47.45%) displ. norm : 0.2804421 α lambda -0.3960085E-04 maximum displ.: 0.1519552 α in ANC's #3, #6, #4, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -152.2092301 -0.152209E+03 0.374E-02 0.11 0.0 T 2 -152.2088987 0.331432E-03 0.102E-01 0.09 1.0 T 3 -152.2091181 -0.219423E-03 0.528E-02 0.12 1.0 T 4 -152.2091651 -0.469300E-04 0.440E-02 0.10 1.0 T 5 -152.2092230 -0.579748E-04 0.159E-02 0.11 1.0 T 6 -152.2092365 -0.135014E-04 0.266E-03 0.11 3.8 T 7 -152.2092363 0.250840E-06 0.242E-03 0.11 4.2 T 8 -152.2092365 -0.158200E-06 0.175E-03 0.11 5.8 T 9 -152.2092366 -0.188068E-06 0.710E-04 0.11 14.2 T 10 -152.2092366 -0.449342E-08 0.446E-04 0.11 22.6 T SCC iter. ... 0 min, 0.145 sec gradient ... 0 min, 0.065 sec * total energy : -150.1701200 Eh change -0.2992533E-04 Eh gradient norm : 0.0018694 Eh/α predicted -0.2136278E-04 ( -28.61%) displ. norm : 0.4211278 α lambda -0.3482394E-04 maximum displ.: 0.2237605 α in ANC's #3, #6, #4, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -152.2096308 -0.152210E+03 0.573E-02 0.11 0.0 T 2 -152.2086075 0.102332E-02 0.173E-01 0.08 1.0 T 3 -152.2093948 -0.787264E-03 0.778E-02 0.13 1.0 T 4 -152.2095265 -0.131736E-03 0.603E-02 0.10 1.0 T 5 -152.2095937 -0.672577E-04 0.292E-02 0.12 1.0 T 6 -152.2096472 -0.534629E-04 0.323E-03 0.11 3.1 T 7 -152.2096474 -0.156505E-06 0.276E-03 0.11 3.7 T 8 -152.2096475 -0.892628E-07 0.132E-03 0.11 7.7 T 9 -152.2096474 0.779093E-07 0.141E-03 0.11 7.2 T 10 -152.2096475 -0.910100E-07 0.379E-04 0.11 26.6 T 11 -152.2096475 -0.539416E-08 0.181E-04 0.11 55.8 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.064 sec * total energy : -150.1701542 Eh change -0.3419290E-04 Eh gradient norm : 0.0013260 Eh/α predicted -0.1878550E-04 ( -45.06%) displ. norm : 0.1630606 α lambda -0.1876935E-04 maximum displ.: 0.0722793 α in ANC's #3, #4, #6, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -152.2109943 -0.152211E+03 0.255E-02 0.11 0.0 T 2 -152.2104760 0.518254E-03 0.114E-01 0.09 1.0 T 3 -152.2109832 -0.507206E-03 0.245E-02 0.11 1.0 T 4 -152.2109924 -0.921599E-05 0.215E-02 0.11 1.0 T 5 -152.2109843 0.814808E-05 0.164E-02 0.11 1.0 T 6 -152.2110017 -0.174173E-04 0.180E-03 0.11 5.6 T 7 -152.2110017 -0.416424E-08 0.116E-03 0.11 8.7 T 8 -152.2110017 -0.362130E-07 0.941E-04 0.11 10.7 T 9 -152.2110017 0.694530E-08 0.560E-04 0.11 18.0 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.064 sec * total energy : -150.1701748 Eh change -0.2060474E-04 Eh gradient norm : 0.0006914 Eh/α predicted -0.9496599E-05 ( -53.91%) displ. norm : 0.1328336 α lambda -0.1453755E-04 maximum displ.: 0.0564738 α in ANC's #5, #4, #1, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -152.2114612 -0.152211E+03 0.217E-02 0.11 0.0 T 2 -152.2114537 0.748373E-05 0.371E-02 0.11 1.0 T 3 -152.2114499 0.381055E-05 0.211E-02 0.11 1.0 T 4 -152.2113608 0.891430E-04 0.457E-02 0.10 1.0 T 5 -152.2114505 -0.897272E-04 0.159E-02 0.11 1.0 T 6 -152.2114599 -0.940695E-05 0.662E-03 0.11 1.5 T 7 -152.2114625 -0.254416E-05 0.109E-03 0.11 9.3 T 8 -152.2114625 -0.214805E-07 0.893E-04 0.11 11.3 T 9 -152.2114625 -0.626125E-08 0.557E-04 0.11 18.1 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.065 sec * total energy : -150.1701906 Eh change -0.1579755E-04 Eh gradient norm : 0.0007996 Eh/α predicted -0.7328981E-05 ( -53.61%) displ. norm : 0.1150848 α lambda -0.1090662E-04 maximum displ.: 0.0571589 α in ANC's #5, #4, #1, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -152.2116661 -0.152212E+03 0.192E-02 0.11 0.0 T 2 -152.2116510 0.150519E-04 0.367E-02 0.11 1.0 T 3 -152.2116376 0.133637E-04 0.278E-02 0.12 1.0 T 4 -152.2116470 -0.931953E-05 0.223E-02 0.11 1.0 T 5 -152.2116542 -0.726709E-05 0.157E-02 0.11 1.0 T 6 -152.2116661 -0.118675E-04 0.430E-03 0.11 2.4 T 7 -152.2116670 -0.939394E-06 0.915E-04 0.11 11.0 T 8 -152.2116671 -0.423755E-07 0.418E-04 0.11 24.2 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.065 sec * total energy : -150.1702034 Eh change -0.1279269E-04 Eh gradient norm : 0.0008843 Eh/α predicted -0.5486665E-05 ( -57.11%) displ. norm : 0.1301836 α lambda -0.1299078E-04 maximum displ.: 0.0688872 α in ANC's #5, #4, #1, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -152.2116950 -0.152212E+03 0.217E-02 0.11 0.0 T 2 -152.2116259 0.690671E-04 0.492E-02 0.12 1.0 T 3 -152.2115972 0.286982E-04 0.483E-02 0.10 1.0 T 4 -152.2116962 -0.990146E-04 0.123E-02 0.11 1.0 T 5 -152.2116933 0.289144E-05 0.106E-02 0.11 1.0 T 6 -152.2116972 -0.382864E-05 0.161E-03 0.11 6.3 T 7 -152.2116973 -0.123921E-06 0.606E-04 0.11 16.7 T 8 -152.2116973 0.100358E-07 0.613E-04 0.11 16.5 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.065 sec * total energy : -150.1702190 Eh change -0.1568703E-04 Eh gradient norm : 0.0008488 Eh/α predicted -0.6545328E-05 ( -58.28%) displ. norm : 0.1686042 α lambda -0.1653061E-04 maximum displ.: 0.0931774 α in ANC's #5, #4, #1, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -152.2112868 -0.152211E+03 0.245E-02 0.11 0.0 T 2 -152.2112776 0.922375E-05 0.445E-02 0.11 1.0 T 3 -152.2112745 0.310396E-05 0.219E-02 0.11 1.0 T 4 -152.2111997 0.748005E-04 0.452E-02 0.10 1.0 T 5 -152.2112783 -0.786418E-04 0.151E-02 0.11 1.0 T 6 -152.2112877 -0.932253E-05 0.348E-03 0.11 2.9 T 7 -152.2112882 -0.538379E-06 0.622E-04 0.11 16.2 T 8 -152.2112882 0.237910E-07 0.715E-04 0.11 14.1 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.065 sec * total energy : -150.1702392 Eh change -0.2020708E-04 Eh gradient norm : 0.0009123 Eh/α predicted -0.8372900E-05 ( -58.56%) displ. norm : 0.2227571 α lambda -0.1943209E-04 maximum displ.: 0.1254114 α in ANC's #5, #4, #1, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -152.2108992 -0.152211E+03 0.290E-02 0.11 0.0 T 2 -152.2107959 0.103273E-03 0.683E-02 0.10 1.0 T 3 -152.2108092 -0.132877E-04 0.475E-02 0.12 1.0 T 4 -152.2108746 -0.653422E-04 0.285E-02 0.11 1.0 T 5 -152.2108899 -0.153330E-04 0.156E-02 0.12 1.0 T 6 -152.2109017 -0.118473E-04 0.327E-03 0.11 3.1 T 7 -152.2109021 -0.373980E-06 0.131E-03 0.11 7.7 T 8 -152.2109022 -0.859668E-07 0.425E-04 0.11 23.8 T 9 -152.2109022 0.339698E-07 0.708E-04 0.11 14.3 T SCC iter. ... 0 min, 0.133 sec gradient ... 0 min, 0.065 sec * total energy : -150.1702631 Eh change -0.2385469E-04 Eh gradient norm : 0.0010240 Eh/α predicted -0.9934847E-05 ( -58.35%) displ. norm : 0.2933821 α lambda -0.2235596E-04 maximum displ.: 0.1649252 α in ANC's #5, #4, #1, ... * RMSD in coord.: 0.3857915 α energy gain -0.1143881E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9805699928131250E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010071 0.010218 0.010301 0.010367 0.010461 0.010617 0.010840 0.010917 0.011148 0.011268 0.011618 Highest eigenvalues 2.123601 2.150216 2.176910 2.183441 2.222598 2.235764 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -152.2103095 -0.152210E+03 0.377E-02 0.11 0.0 T 2 -152.2096572 0.652244E-03 0.135E-01 0.09 1.0 T 3 -152.2102126 -0.555330E-03 0.545E-02 0.12 1.0 T 4 -152.2103106 -0.980041E-04 0.261E-02 0.11 1.0 T 5 -152.2102932 0.173874E-04 0.194E-02 0.12 1.0 T 6 -152.2103194 -0.262157E-04 0.352E-03 0.11 2.9 T 7 -152.2103200 -0.552919E-06 0.134E-03 0.11 7.5 T 8 -152.2103200 -0.667433E-08 0.814E-04 0.11 12.4 T 9 -152.2103200 -0.107867E-07 0.306E-04 0.11 33.0 T SCC iter. ... 0 min, 0.133 sec gradient ... 0 min, 0.065 sec * total energy : -150.1702905 Eh change -0.2740676E-04 Eh gradient norm : 0.0010914 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0315136 α lambda -0.1143513E-05 maximum displ.: 0.0119497 α in ANC's #5, #1, #13, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -152.2113315 -0.152211E+03 0.899E-03 0.11 0.0 T 2 -152.2112385 0.929545E-04 0.453E-02 0.10 1.0 T 3 -152.2113320 -0.935093E-04 0.976E-03 0.11 1.0 T 4 -152.2113330 -0.937700E-06 0.490E-03 0.11 2.1 T 5 -152.2113323 0.696638E-06 0.397E-03 0.11 2.5 T 6 -152.2113330 -0.717634E-06 0.117E-03 0.11 8.7 T 7 -152.2113330 -0.329198E-07 0.262E-04 0.11 38.6 T 8 -152.2113330 -0.159906E-08 0.309E-04 0.11 32.7 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.065 sec * total energy : -150.1703000 Eh change -0.9466573E-05 Eh gradient norm : 0.0004917 Eh/α predicted -0.4017173E-05 ( -57.56%) displ. norm : 0.0997875 α lambda -0.1599217E-04 maximum displ.: 0.0391264 α in ANC's #5, #1, #13, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -152.2120763 -0.152212E+03 0.213E-02 0.11 0.0 T 2 -152.2117553 0.320989E-03 0.847E-02 0.10 1.0 T 3 -152.2120779 -0.322638E-03 0.166E-02 0.11 1.0 T 4 -152.2120760 0.189908E-05 0.226E-02 0.11 1.0 T 5 -152.2120700 0.603321E-05 0.156E-02 0.12 1.0 T 6 -152.2120801 -0.101219E-04 0.538E-03 0.11 1.9 T 7 -152.2120814 -0.129839E-05 0.122E-03 0.11 8.3 T 8 -152.2120814 0.507304E-07 0.156E-03 0.11 6.5 T 9 -152.2120815 -0.152391E-06 0.389E-04 0.11 26.0 T 10 -152.2120815 -0.322683E-08 0.242E-04 0.11 41.8 T SCC iter. ... 0 min, 0.147 sec gradient ... 0 min, 0.065 sec * total energy : -150.1703153 Eh change -0.1528060E-04 Eh gradient norm : 0.0009661 Eh/α predicted -0.8032014E-05 ( -47.44%) displ. norm : 0.0834511 α lambda -0.8099512E-05 maximum displ.: 0.0356794 α in ANC's #1, #5, #13, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -152.2116627 -0.152212E+03 0.152E-02 0.11 0.0 T 2 -152.2116592 0.343628E-05 0.176E-02 0.11 1.0 T 3 -152.2116438 0.154928E-04 0.239E-02 0.12 1.0 T 4 -152.2116155 0.282162E-04 0.329E-02 0.11 1.0 T 5 -152.2116622 -0.466188E-04 0.598E-03 0.11 1.7 T 6 -152.2116625 -0.326906E-06 0.333E-03 0.11 3.0 T 7 -152.2116631 -0.646710E-06 0.995E-04 0.11 10.2 T 8 -152.2116632 -0.514232E-07 0.478E-04 0.11 21.1 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.065 sec * total energy : -150.1703238 Eh change -0.8535686E-05 Eh gradient norm : 0.0010167 Eh/α predicted -0.4063668E-05 ( -52.39%) displ. norm : 0.1116168 α lambda -0.9516239E-05 maximum displ.: 0.0497113 α in ANC's #1, #5, #13, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -152.2113192 -0.152211E+03 0.183E-02 0.11 0.0 T 2 -152.2113190 0.160616E-06 0.141E-02 0.11 1.0 T 3 -152.2113171 0.184907E-05 0.164E-02 0.11 1.0 T 4 -152.2112825 0.346241E-04 0.246E-02 0.12 1.0 T 5 -152.2113142 -0.317084E-04 0.834E-03 0.11 1.2 T 6 -152.2113197 -0.545351E-05 0.132E-03 0.11 7.7 T 7 -152.2113197 -0.272750E-07 0.700E-04 0.11 14.4 T 8 -152.2113197 0.766320E-08 0.681E-04 0.11 14.8 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.065 sec * total energy : -150.1703340 Eh change -0.1016518E-04 Eh gradient norm : 0.0007831 Eh/α predicted -0.4792308E-05 ( -52.86%) displ. norm : 0.1505643 α lambda -0.1254200E-04 maximum displ.: 0.0719825 α in ANC's #1, #5, #13, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -152.2110124 -0.152211E+03 0.246E-02 0.11 0.0 T 2 -152.2110103 0.210747E-05 0.296E-02 0.11 1.0 T 3 -152.2110128 -0.252868E-05 0.168E-02 0.11 1.0 T 4 -152.2110095 0.335999E-05 0.161E-02 0.11 1.0 T 5 -152.2110034 0.606191E-05 0.148E-02 0.11 1.0 T 6 -152.2110121 -0.870892E-05 0.547E-03 0.11 1.8 T 7 -152.2110136 -0.153555E-05 0.112E-03 0.11 9.0 T 8 -152.2110137 -0.117411E-07 0.764E-04 0.11 13.2 T 9 -152.2110137 -0.112182E-07 0.230E-04 0.11 44.0 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.065 sec * total energy : -150.1703447 Eh change -0.1079050E-04 Eh gradient norm : 0.0009046 Eh/α predicted -0.6334508E-05 ( -41.30%) displ. norm : 0.0969306 α lambda -0.8619989E-05 maximum displ.: 0.0507418 α in ANC's #1, #5, #6, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -152.2109121 -0.152211E+03 0.137E-02 0.11 0.0 T 2 -152.2108695 0.425446E-04 0.316E-02 0.12 1.0 T 3 -152.2108847 -0.151819E-04 0.271E-02 0.11 1.0 T 4 -152.2109127 -0.280171E-04 0.978E-03 0.11 1.0 T 5 -152.2109095 0.326405E-05 0.821E-03 0.11 1.2 T 6 -152.2109132 -0.373445E-05 0.108E-03 0.11 9.3 T 7 -152.2109132 -0.274622E-08 0.593E-04 0.11 17.0 T 8 -152.2109132 -0.278342E-08 0.515E-04 0.11 19.6 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.065 sec * total energy : -150.1703541 Eh change -0.9320332E-05 Eh gradient norm : 0.0007607 Eh/α predicted -0.4328133E-05 ( -53.56%) displ. norm : 0.1083441 α lambda -0.9312543E-05 maximum displ.: 0.0586719 α in ANC's #1, #5, #6, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -152.2111405 -0.152211E+03 0.138E-02 0.11 0.0 T 2 -152.2110995 0.410184E-04 0.375E-02 0.11 1.0 T 3 -152.2111250 -0.255384E-04 0.205E-02 0.12 1.0 T 4 -152.2111365 -0.114785E-04 0.131E-02 0.11 1.0 T 5 -152.2111376 -0.110722E-05 0.794E-03 0.12 1.3 T 6 -152.2111414 -0.373267E-05 0.166E-03 0.11 6.1 T 7 -152.2111415 -0.172318E-06 0.224E-04 0.11 45.0 T 8 -152.2111415 0.344920E-08 0.349E-04 0.11 29.0 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.065 sec * total energy : -150.1703654 Eh change -0.1135025E-04 Eh gradient norm : 0.0007858 Eh/α predicted -0.4683783E-05 ( -58.73%) displ. norm : 0.1779528 α lambda -0.1451634E-04 maximum displ.: 0.0964216 α in ANC's #1, #5, #6, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -152.2115484 -0.152212E+03 0.227E-02 0.11 0.0 T 2 -152.2115282 0.201901E-04 0.470E-02 0.11 1.0 T 3 -152.2115232 0.495320E-05 0.262E-02 0.12 1.0 T 4 -152.2114595 0.636811E-04 0.419E-02 0.10 1.0 T 5 -152.2115490 -0.894458E-04 0.610E-03 0.11 1.7 T 6 -152.2115461 0.287605E-05 0.735E-03 0.12 1.4 T 7 -152.2115500 -0.383310E-05 0.758E-04 0.11 13.3 T 8 -152.2115499 0.210233E-07 0.693E-04 0.11 14.6 T 9 -152.2115499 -0.887670E-08 0.629E-04 0.11 16.0 T SCC iter. ... 0 min, 0.133 sec gradient ... 0 min, 0.065 sec * total energy : -150.1703826 Eh change -0.1716694E-04 Eh gradient norm : 0.0008551 Eh/α predicted -0.7362763E-05 ( -57.11%) displ. norm : 0.2515847 α lambda -0.1720319E-04 maximum displ.: 0.1375948 α in ANC's #1, #5, #6, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -152.2115242 -0.152212E+03 0.297E-02 0.12 0.0 T 2 -152.2112608 0.263364E-03 0.945E-02 0.10 1.0 T 3 -152.2114575 -0.196653E-03 0.415E-02 0.12 1.0 T 4 -152.2115014 -0.439141E-04 0.275E-02 0.11 1.0 T 5 -152.2115076 -0.617985E-05 0.189E-02 0.12 1.0 T 6 -152.2115295 -0.219039E-04 0.254E-03 0.11 4.0 T 7 -152.2115295 -0.562234E-07 0.115E-03 0.11 8.8 T 8 -152.2115296 -0.421296E-07 0.815E-04 0.11 12.4 T 9 -152.2115296 0.949359E-08 0.656E-04 0.11 15.4 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.065 sec * total energy : -150.1704035 Eh change -0.2095689E-04 Eh gradient norm : 0.0008905 Eh/α predicted -0.8845366E-05 ( -57.79%) displ. norm : 0.3317612 α lambda -0.2047337E-04 maximum displ.: 0.1826284 α in ANC's #1, #5, #6, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -152.2114765 -0.152211E+03 0.365E-02 0.12 0.0 T 2 -152.2114186 0.579373E-04 0.728E-02 0.11 1.0 T 3 -152.2114016 0.169912E-04 0.459E-02 0.12 1.0 T 4 -152.2112685 0.133105E-03 0.638E-02 0.10 1.0 T 5 -152.2114531 -0.184586E-03 0.240E-02 0.12 1.0 T 6 -152.2114698 -0.166912E-04 0.134E-02 0.12 1.0 T 7 -152.2114806 -0.108530E-04 0.120E-03 0.11 8.4 T 8 -152.2114806 0.353036E-07 0.119E-03 0.11 8.5 T 9 -152.2114806 -0.144749E-07 0.922E-04 0.11 11.0 T 10 -152.2114806 -0.366733E-07 0.225E-04 0.11 44.8 T SCC iter. ... 0 min, 0.150 sec gradient ... 0 min, 0.065 sec * total energy : -150.1704290 Eh change -0.2548309E-04 Eh gradient norm : 0.0008774 Eh/α predicted -0.1073985E-04 ( -57.85%) displ. norm : 0.3712353 α lambda -0.2211316E-04 maximum displ.: 0.2055820 α in ANC's #1, #5, #2, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -152.2112874 -0.152211E+03 0.395E-02 0.12 0.0 T 2 -152.2111878 0.996293E-04 0.791E-02 0.10 1.0 T 3 -152.2111646 0.231134E-04 0.581E-02 0.13 1.0 T 4 -152.2111654 -0.736270E-06 0.526E-02 0.10 1.0 T 5 -152.2112241 -0.587566E-04 0.338E-02 0.12 1.0 T 6 -152.2112883 -0.641775E-04 0.915E-03 0.12 1.1 T 7 -152.2112921 -0.381250E-05 0.140E-03 0.11 7.2 T 8 -152.2112922 -0.950848E-07 0.875E-04 0.11 11.5 T 9 -152.2112922 0.207040E-07 0.886E-04 0.11 11.4 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.065 sec * total energy : -150.1704558 Eh change -0.2679413E-04 Eh gradient norm : 0.0008493 Eh/α predicted -0.1173498E-04 ( -56.20%) displ. norm : 0.3451584 α lambda -0.1995869E-04 maximum displ.: 0.1931214 α in ANC's #1, #5, #2, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -152.2113678 -0.152211E+03 0.352E-02 0.12 0.0 T 2 -152.2113614 0.634561E-05 0.485E-02 0.11 1.0 T 3 -152.2113646 -0.322742E-05 0.270E-02 0.12 1.0 T 4 -152.2111268 0.237891E-03 0.742E-02 0.10 1.0 T 5 -152.2113261 -0.199389E-03 0.278E-02 0.12 1.0 T 6 -152.2113679 -0.417572E-04 0.780E-03 0.12 1.3 T 7 -152.2113706 -0.265584E-05 0.175E-03 0.11 5.8 T 8 -152.2113707 -0.172541E-06 0.874E-04 0.11 11.6 T 9 -152.2113707 0.960122E-08 0.689E-04 0.11 14.7 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.065 sec * total energy : -150.1704797 Eh change -0.2389332E-04 Eh gradient norm : 0.0007826 Eh/α predicted -0.1050956E-04 ( -56.01%) displ. norm : 0.3027817 α lambda -0.1780255E-04 maximum displ.: 0.1718741 α in ANC's #1, #5, #2, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -152.2116823 -0.152212E+03 0.316E-02 0.12 0.0 T 2 -152.2116514 0.308835E-04 0.554E-02 0.11 1.0 T 3 -152.2116231 0.282845E-04 0.430E-02 0.12 1.0 T 4 -152.2115935 0.296036E-04 0.462E-02 0.11 1.0 T 5 -152.2116436 -0.501447E-04 0.263E-02 0.12 1.0 T 6 -152.2116818 -0.381668E-04 0.741E-03 0.12 1.4 T 7 -152.2116844 -0.256216E-05 0.216E-03 0.11 4.7 T 8 -152.2116846 -0.266498E-06 0.112E-03 0.12 9.0 T 9 -152.2116847 -0.593866E-07 0.476E-04 0.12 21.2 T 10 -152.2116847 -0.382073E-09 0.377E-04 0.11 26.8 T SCC iter. ... 0 min, 0.146 sec gradient ... 0 min, 0.065 sec * total energy : -150.1705012 Eh change -0.2146469E-04 Eh gradient norm : 0.0006998 Eh/α predicted -0.9264657E-05 ( -56.84%) displ. norm : 0.2729693 α lambda -0.1663819E-04 maximum displ.: 0.1564837 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -152.2118884 -0.152212E+03 0.258E-02 0.12 0.0 T 2 -152.2118858 0.263607E-05 0.353E-02 0.12 1.0 T 3 -152.2118887 -0.292859E-05 0.162E-02 0.11 1.0 T 4 -152.2118448 0.439249E-04 0.288E-02 0.12 1.0 T 5 -152.2118882 -0.434420E-04 0.695E-03 0.12 1.5 T 6 -152.2118891 -0.913133E-06 0.346E-03 0.12 2.9 T 7 -152.2118893 -0.175746E-06 0.241E-03 0.11 4.2 T 8 -152.2118897 -0.394024E-06 0.668E-04 0.12 15.1 T 9 -152.2118897 -0.785403E-08 0.406E-04 0.12 24.9 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.065 sec * total energy : -150.1705216 Eh change -0.2041509E-04 Eh gradient norm : 0.0007142 Eh/α predicted -0.8595275E-05 ( -57.90%) displ. norm : 0.3185486 α lambda -0.1948264E-04 maximum displ.: 0.1827242 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -152.2119294 -0.152212E+03 0.313E-02 0.12 0.0 T 2 -152.2116797 0.249745E-03 0.970E-02 0.10 1.0 T 3 -152.2118465 -0.166850E-03 0.473E-02 0.12 1.0 T 4 -152.2119137 -0.671376E-04 0.252E-02 0.11 1.0 T 5 -152.2119047 0.894886E-05 0.208E-02 0.12 1.0 T 6 -152.2119344 -0.296765E-04 0.233E-03 0.11 4.3 T 7 -152.2119347 -0.359801E-06 0.104E-03 0.12 9.7 T 8 -152.2119347 0.384765E-07 0.108E-03 0.11 9.4 T 9 -152.2119347 -0.435161E-07 0.449E-04 0.12 22.5 T 10 -152.2119348 -0.840072E-08 0.229E-04 0.12 44.1 T SCC iter. ... 0 min, 0.148 sec gradient ... 0 min, 0.065 sec * total energy : -150.1705457 Eh change -0.2406379E-04 Eh gradient norm : 0.0007871 Eh/α predicted -0.1018386E-04 ( -57.68%) displ. norm : 0.3807718 α lambda -0.2225485E-04 maximum displ.: 0.2173695 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -152.2116456 -0.152212E+03 0.359E-02 0.12 0.0 T 2 -152.2111257 0.519942E-03 0.133E-01 0.10 1.0 T 3 -152.2115517 -0.426064E-03 0.502E-02 0.13 1.0 T 4 -152.2116301 -0.784222E-04 0.268E-02 0.11 1.0 T 5 -152.2116267 0.342481E-05 0.200E-02 0.12 1.0 T 6 -152.2116539 -0.271724E-04 0.421E-03 0.11 2.4 T 7 -152.2116551 -0.116559E-05 0.161E-03 0.12 6.3 T 8 -152.2116551 -0.955330E-08 0.778E-04 0.12 13.0 T 9 -152.2116551 -0.422321E-08 0.337E-04 0.12 30.0 T SCC iter. ... 0 min, 0.133 sec gradient ... 0 min, 0.064 sec * total energy : -150.1705736 Eh change -0.2793330E-04 Eh gradient norm : 0.0008949 Eh/α predicted -0.1184609E-04 ( -57.59%) displ. norm : 0.4867691 α lambda -0.2852129E-04 maximum displ.: 0.2765387 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -152.2112087 -0.152211E+03 0.481E-02 0.12 0.0 T 2 -152.2095350 0.167367E-02 0.223E-01 0.08 1.0 T 3 -152.2110763 -0.154130E-02 0.631E-02 0.13 1.0 T 4 -152.2112123 -0.136052E-03 0.273E-02 0.11 1.0 T 5 -152.2111808 0.314965E-04 0.262E-02 0.12 1.0 T 6 -152.2112315 -0.506257E-04 0.539E-03 0.12 1.9 T 7 -152.2112321 -0.626325E-06 0.246E-03 0.12 4.1 T 8 -152.2112323 -0.213405E-06 0.152E-03 0.12 6.6 T 9 -152.2112324 -0.958182E-07 0.501E-04 0.12 20.2 T 10 -152.2112324 0.735213E-08 0.588E-04 0.12 17.2 T SCC iter. ... 0 min, 0.149 sec gradient ... 0 min, 0.065 sec * total energy : -150.1706095 Eh change -0.3588530E-04 Eh gradient norm : 0.0010109 Eh/α predicted -0.1576348E-04 ( -56.07%) displ. norm : 0.6031743 α lambda -0.3575269E-04 maximum displ.: 0.3406710 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -152.2107358 -0.152211E+03 0.613E-02 0.12 0.0 T 2 -152.2068639 0.387189E-02 0.330E-01 0.07 1.0 T 3 -152.2105496 -0.368575E-02 0.774E-02 0.13 1.0 T 4 -152.2107620 -0.212376E-03 0.297E-02 0.11 1.0 T 5 -152.2106922 0.697837E-04 0.360E-02 0.12 1.0 T 6 -152.2107812 -0.890237E-04 0.442E-03 0.12 2.3 T 7 -152.2107802 0.101373E-05 0.419E-03 0.12 2.4 T 8 -152.2107812 -0.980898E-06 0.265E-03 0.12 3.8 T 9 -152.2107816 -0.354010E-06 0.586E-04 0.12 17.2 T 10 -152.2107816 0.120789E-08 0.547E-04 0.12 18.5 T SCC iter. ... 0 min, 0.145 sec gradient ... 0 min, 0.065 sec * total energy : -150.1706476 Eh change -0.3815972E-04 Eh gradient norm : 0.0011403 Eh/α predicted -0.2076789E-04 ( -45.58%) displ. norm : 0.2997647 α lambda -0.2157724E-04 maximum displ.: 0.1664438 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -152.2119818 -0.152212E+03 0.342E-02 0.12 0.0 T 2 -152.2103683 0.161349E-02 0.209E-01 0.08 1.0 T 3 -152.2119702 -0.160187E-02 0.291E-02 0.12 1.0 T 4 -152.2119805 -0.102775E-04 0.226E-02 0.11 1.0 T 5 -152.2119749 0.559314E-05 0.217E-02 0.12 1.0 T 6 -152.2120024 -0.275335E-04 0.464E-03 0.12 2.2 T 7 -152.2120021 0.268842E-06 0.357E-03 0.12 2.8 T 8 -152.2120029 -0.821727E-06 0.100E-03 0.12 10.1 T 9 -152.2120030 -0.586124E-07 0.527E-04 0.12 19.2 T 10 -152.2120030 -0.775935E-08 0.280E-04 0.12 36.1 T SCC iter. ... 0 min, 0.147 sec gradient ... 0 min, 0.065 sec * total energy : -150.1706717 Eh change -0.2405011E-04 Eh gradient norm : 0.0008944 Eh/α predicted -0.1122177E-04 ( -53.34%) displ. norm : 0.2054659 α lambda -0.2257876E-04 maximum displ.: 0.1041758 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -152.2130379 -0.152213E+03 0.286E-02 0.12 0.0 T 2 -152.2121240 0.913824E-03 0.158E-01 0.09 1.0 T 3 -152.2130334 -0.909347E-03 0.224E-02 0.12 1.0 T 4 -152.2130242 0.920457E-05 0.248E-02 0.11 1.0 T 5 -152.2130386 -0.144452E-04 0.175E-02 0.12 1.0 T 6 -152.2130503 -0.116974E-04 0.507E-03 0.12 2.0 T 7 -152.2130507 -0.419747E-06 0.308E-03 0.12 3.3 T 8 -152.2130512 -0.435493E-06 0.143E-03 0.12 7.1 T 9 -152.2130513 -0.152317E-06 0.432E-04 0.12 23.4 T 10 -152.2130513 -0.478019E-08 0.148E-04 0.12 68.4 T SCC iter. ... 0 min, 0.145 sec gradient ... 0 min, 0.064 sec * total energy : -150.1706967 Eh change -0.2498747E-04 Eh gradient norm : 0.0008550 Eh/α predicted -0.1150400E-04 ( -53.96%) displ. norm : 0.1755439 α lambda -0.1947780E-04 maximum displ.: 0.0759030 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -152.2126906 -0.152213E+03 0.242E-02 0.12 0.0 T 2 -152.2125869 0.103670E-03 0.632E-02 0.11 1.0 T 3 -152.2126571 -0.701404E-04 0.306E-02 0.12 1.0 T 4 -152.2126457 0.113778E-04 0.338E-02 0.11 1.0 T 5 -152.2126908 -0.450656E-04 0.109E-02 0.12 1.0 T 6 -152.2126932 -0.245212E-05 0.349E-03 0.12 2.9 T 7 -152.2126934 -0.217309E-06 0.227E-03 0.12 4.4 T 8 -152.2126937 -0.226532E-06 0.990E-04 0.12 10.2 T 9 -152.2126937 -0.339825E-07 0.575E-04 0.12 17.6 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.065 sec * total energy : -150.1707165 Eh change -0.1985915E-04 Eh gradient norm : 0.0008713 Eh/α predicted -0.9877108E-05 ( -50.26%) displ. norm : 0.1062201 α lambda -0.1272821E-04 maximum displ.: 0.0548997 α in ANC's #6, #2, #4, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -152.2126932 -0.152213E+03 0.168E-02 0.12 0.0 T 2 -152.2126643 0.289066E-04 0.341E-02 0.11 1.0 T 3 -152.2126738 -0.955339E-05 0.238E-02 0.12 1.0 T 4 -152.2126740 -0.191716E-06 0.232E-02 0.11 1.0 T 5 -152.2126911 -0.170528E-04 0.913E-03 0.12 1.1 T 6 -152.2126942 -0.316220E-05 0.144E-03 0.12 7.0 T 7 -152.2126942 0.730702E-08 0.112E-03 0.12 9.0 T 8 -152.2126942 0.343509E-07 0.121E-03 0.12 8.3 T 9 -152.2126943 -0.851161E-07 0.234E-04 0.12 43.1 T 10 -152.2126943 -0.154100E-08 0.612E-05 0.12 165.2 T SCC iter. ... 0 min, 0.150 sec gradient ... 0 min, 0.064 sec * total energy : -150.1707308 Eh change -0.1431438E-04 Eh gradient norm : 0.0007364 Eh/α predicted -0.6398104E-05 ( -55.30%) displ. norm : 0.1196033 α lambda -0.1425851E-04 maximum displ.: 0.0626021 α in ANC's #6, #2, #4, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -152.2122210 -0.152212E+03 0.178E-02 0.12 0.0 T 2 -152.2121935 0.275598E-04 0.252E-02 0.12 1.0 T 3 -152.2121467 0.467219E-04 0.429E-02 0.11 1.0 T 4 -152.2122184 -0.716921E-04 0.157E-02 0.12 1.0 T 5 -152.2122216 -0.314524E-05 0.394E-03 0.12 2.6 T 6 -152.2122220 -0.430293E-06 0.202E-03 0.12 5.0 T 7 -152.2122222 -0.195285E-06 0.496E-04 0.12 20.4 T 8 -152.2122222 0.134285E-07 0.693E-04 0.12 14.6 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.065 sec * total energy : -150.1707477 Eh change -0.1682844E-04 Eh gradient norm : 0.0006568 Eh/α predicted -0.7175863E-05 ( -57.36%) displ. norm : 0.1444952 α lambda -0.1623695E-04 maximum displ.: 0.0791419 α in ANC's #6, #2, #4, ... * RMSD in coord.: 0.4955769 α energy gain -0.4845717E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9848880236286016E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010071 0.010198 0.010298 0.010355 0.010514 0.010609 0.010780 0.010876 0.011082 0.011262 0.011649 Highest eigenvalues 2.122686 2.152545 2.176310 2.183193 2.223569 2.236370 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -152.2120116 -0.152212E+03 0.217E-02 0.12 0.0 T 2 -152.2120084 0.318465E-05 0.234E-02 0.12 1.0 T 3 -152.2119922 0.161851E-04 0.233E-02 0.11 1.0 T 4 -152.2119105 0.816365E-04 0.544E-02 0.13 1.0 T 5 -152.2120118 -0.101269E-03 0.531E-03 0.12 1.9 T 6 -152.2120123 -0.504925E-06 0.175E-03 0.12 5.8 T 7 -152.2120123 -0.594619E-08 0.783E-04 0.12 12.9 T 8 -152.2120123 0.712954E-07 0.129E-03 0.12 7.9 T 9 -152.2120124 -0.108003E-06 0.157E-04 0.12 64.3 T SCC iter. ... 0 min, 0.135 sec gradient ... 0 min, 0.065 sec * total energy : -150.1707659 Eh change -0.1822946E-04 Eh gradient norm : 0.0007292 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0256445 α lambda -0.5428924E-06 maximum displ.: 0.0127741 α in ANC's #6, #7, #15, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -152.2124247 -0.152212E+03 0.607E-03 0.12 0.0 T 2 -152.2124235 0.115592E-05 0.130E-02 0.12 1.0 T 3 -152.2124235 0.588870E-07 0.623E-03 0.12 1.6 T 4 -152.2124170 0.645495E-05 0.123E-02 0.11 1.0 T 5 -152.2124245 -0.752184E-05 0.279E-03 0.12 3.6 T 6 -152.2124248 -0.285802E-06 0.743E-04 0.12 13.6 T 7 -152.2124248 -0.899561E-08 0.222E-04 0.12 45.6 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.064 sec * total energy : -150.1707717 Eh change -0.5810442E-05 Eh gradient norm : 0.0003525 Eh/α predicted -0.2474287E-05 ( -57.42%) displ. norm : 0.0781451 α lambda -0.9971573E-05 maximum displ.: 0.0391796 α in ANC's #6, #7, #4, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -152.2127275 -0.152213E+03 0.182E-02 0.12 0.0 T 2 -152.2127021 0.253661E-04 0.491E-02 0.11 1.0 T 3 -152.2127080 -0.591202E-05 0.226E-02 0.12 1.0 T 4 -152.2127151 -0.703914E-05 0.180E-02 0.11 1.0 T 5 -152.2127282 -0.131862E-04 0.528E-03 0.12 1.9 T 6 -152.2127288 -0.583913E-06 0.176E-03 0.12 5.7 T 7 -152.2127289 -0.339124E-07 0.335E-04 0.12 30.2 T 8 -152.2127289 0.561187E-08 0.507E-04 0.12 19.9 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.065 sec * total energy : -150.1707812 Eh change -0.9464796E-05 Eh gradient norm : 0.0007410 Eh/α predicted -0.4999932E-05 ( -47.17%) displ. norm : 0.0540489 α lambda -0.4073897E-05 maximum displ.: 0.0301930 α in ANC's #6, #7, #4, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -152.2123720 -0.152212E+03 0.114E-02 0.12 0.0 T 2 -152.2123628 0.914468E-05 0.219E-02 0.12 1.0 T 3 -152.2123563 0.657134E-05 0.200E-02 0.11 1.0 T 4 -152.2123705 -0.142288E-04 0.960E-03 0.12 1.1 T 5 -152.2123717 -0.120084E-05 0.359E-03 0.12 2.8 T 6 -152.2123724 -0.745969E-06 0.992E-04 0.12 10.2 T 7 -152.2123725 -0.261830E-07 0.451E-04 0.12 22.4 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.065 sec * total energy : -150.1707859 Eh change -0.4691406E-05 Eh gradient norm : 0.0005986 Eh/α predicted -0.2043121E-05 ( -56.45%) displ. norm : 0.0647512 α lambda -0.4527695E-05 maximum displ.: 0.0367183 α in ANC's #6, #7, #4, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 70 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0216517 Eh -13.5866 kcal/mol total RMSD : 1.1415872 a0 0.6041 Å total power (kW/mol): -0.8120924 (step) -3.3622 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 16.908 sec optimizer setup ... 0 min, 0.001 sec ( 0.008%) model hessian ... 0 min, 0.734 sec ( 4.341%) ANC generation ... 0 min, 0.041 sec ( 0.242%) coordinate transformation ... 0 min, 0.006 sec ( 0.038%) single point calculation ... 0 min, 15.927 sec ( 94.201%) optimization log ... 0 min, 0.037 sec ( 0.221%) hessian update ... 0 min, 0.007 sec ( 0.044%) rational function ... 0 min, 0.027 sec ( 0.162%) ================ final structure: ================ 98 xtb: 6.5.1 (b24c23e) N -3.94515343555436 0.29987831959971 4.84718020885736 Mo -4.91049354291524 2.00053086850088 5.12520208502402 N -5.81155898961974 1.69201978791815 6.85699188170574 C -5.06500211566856 1.78078681027954 8.09635159047290 C -3.58291609289339 1.55412506979890 7.82561435491973 N -3.22150829253904 2.12989398241981 6.52697606306645 C -2.10029717730537 1.38550935290321 5.95248479928325 C -2.63974021367207 0.06201319646349 5.43489236695681 C -2.90739193924781 3.54873763007223 6.61679663761320 C -2.87687438337147 4.15219286123416 5.21071859395632 N -3.84072468928195 3.52131971390957 4.33216580169705 H -1.93590516938844 -0.34925677108871 4.69868519550906 H -2.72349363529344 -0.68531331892617 6.24373863570089 H -1.70960569441434 1.95184983687019 5.10542000396046 H -1.29894101151330 1.24121449971631 6.69019511589216 H -3.08396011733244 5.23543463069983 5.29027661579155 H -1.86206573999195 4.06992511364948 4.77784614978725 H -3.69614689077451 4.03150797542120 7.19969020153109 H -1.94487203890891 3.71653069014846 7.12420536354009 H -5.42370793291648 1.02594347764627 8.81436558647905 H -5.20951178669640 2.76399275805868 8.57505259746938 H -3.40530960571822 0.47932246291543 7.77847952381198 H -2.96454420390378 1.97585601102785 8.62944281507763 C -4.45171283271386 -0.93427314596743 4.29956932951273 C -3.66188955522977 -1.46143628712310 3.06310624861976 C -3.02492168325510 -0.35695607033571 2.21463393050601 O -3.81947938203909 -0.14905260569591 1.05002257421599 C -3.56426705943346 0.86927384019011 0.21098372843857 C -4.46189855501554 1.03501299257381 -0.83495469166931 C -4.28181322472125 2.06135999518542 -1.75704662930421 N -3.28430834568454 2.91118472436098 -1.72586724989161 C -2.38508126263437 2.77897369461507 -0.73242645807436 C -1.29680077208801 3.67803370348320 -0.68438400391665 C -0.36937779361721 3.55943342943991 0.31768432438227 C -0.54132920016387 2.54090460292688 1.26361912793692 N -1.53603648579380 1.69054953723862 1.25541741266524 C -2.46674750834337 1.77819105631934 0.28146140098913 C -3.79838597206486 4.20555457138821 3.06164279742896 C -4.99339115505856 3.90153005859322 2.17361065055561 C -5.05543849920538 4.74945081633454 0.90423635465211 O -6.27546833007282 4.50406122582254 0.22454768406671 C -7.42016358550122 5.01031000961493 0.71564121911230 C -7.53681830446882 5.99043011858996 1.68059673796990 C -8.80719720121570 6.48009353167002 2.00795878815386 N -9.92817894033347 6.06232919097073 1.48949621385623 C -9.85927086532346 5.06080288531891 0.58822272150760 C -11.04778918274339 4.53722251778553 0.03908551478857 C -10.96415094637887 3.52234850988491 -0.87515333321781 C -9.69343536052739 3.04984015944062 -1.24204960717157 N -8.57203465327433 3.51544006457925 -0.76156569013752 C -8.63104152055548 4.50175637691577 0.14948517901863 C -7.21831808902271 1.86543446166282 7.11137737610114 C -7.60053058854492 3.29666278437239 7.57358092872620 C -6.77901529684805 4.35010232262189 6.81740611930895 O -6.51267434247732 3.94449688101140 5.48245052321544 C -7.63128487725910 3.69116687691925 4.72116053446110 C -8.79989640998759 4.45464679308246 4.78711085120254 C -9.85029700110426 4.10636911625576 3.95287977343928 N -9.80680630277699 3.13686313289041 3.06890062962106 C -8.67007391887225 2.41356472880040 2.95560556221501 C -8.57921403282967 1.43818476924469 1.96250001358814 C -7.35059512186287 0.80440861004312 1.81746982480225 C -6.32620870446826 1.04137058524760 2.69579791051647 N -6.39205119480829 1.85680617285412 3.79231168463072 C -7.54884183290059 2.62583359253582 3.82472225031567 H -4.40746104667335 -1.72340062517536 5.06880588611713 H -5.50451092013340 -0.79861074907291 4.04536987196818 H -2.87349289802435 -2.13202973216457 3.40352870048594 H -4.33676007592660 -2.03750319691918 2.43031098974646 H -2.01257214904966 -0.63516805224265 1.90355515267810 H -2.97070274227144 0.58138232865785 2.78379369854851 H -5.30181740180099 0.36501306374359 -0.91467895323997 H -4.99165777073772 2.20003944445941 -2.56139557837658 H -1.22831493950562 4.43556318019640 -1.44999307369601 H 0.47682291280701 4.22541918734795 0.38419528169849 H 0.17076080435307 2.40681367113812 2.06829312249180 H -2.86941242930763 3.94634029976265 2.51812417421476 H -3.76928557092324 5.29980575760870 3.22812600971293 H -5.90588667562198 4.09133971733421 2.74350092425778 H -4.98757740256297 2.85192511901141 1.87504703643740 H -4.28049525904217 4.45552095200613 0.19296307792895 H -4.93709599754029 5.81691416953097 1.12575517247205 H -6.67739133585950 6.40767477655203 2.17982184869525 H -8.89913796813663 7.27483813350112 2.73816517413172 H -11.99113759804671 4.94689020028717 0.36622638050032 H -11.84883623278426 3.08447791238788 -1.31125327749061 H -9.59101959144486 2.24842775096169 -1.96326350399255 H -7.55730690076725 1.15684974971254 7.88448522937261 H -7.76918797004420 1.62775489108805 6.19352074109466 H -7.43262787300735 3.41788668088981 8.64374368656312 H -8.66443432246109 3.44170212936200 7.38170080770239 H -5.79243525150790 4.48159177144162 7.26735617144062 H -7.28805338038168 5.32174014257514 6.83124557311730 H -8.89942329239257 5.29488506064838 5.45329883793219 H -10.78236597103294 4.65620404967729 3.98933117320166 H -9.41469991491005 1.25310798202319 1.30957636715546 H -7.18771397740511 0.11204680182581 1.00540385319686 H -5.37209726782099 0.57435014067996 2.53519099881064 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9752 N1-C8=1.4512 N1-C24=1.4421 Mo2-N1=1.9752 Mo2-N3=1.9764 Mo2-N6=2.1987 Mo2-N11=2.0214 Mo2-O55=2.5443 Mo2-N64=1.9981 N3-Mo2=1.9764 N3-C4=1.4496 N3-C52=1.4401 C4-N3=1.4496 C4-C5=1.5236 C4-H20=1.1018 C4-H21=1.1031 C5-C4=1.5236 C5-N6=1.4658 C5-H22=1.0904 C5-H23=1.0984 N6-Mo2=2.1987 N6-C5=1.4658 N6-C7=1.4633 N6-C9=1.4560 C7-N6=1.4633 C7-C8=1.5200 C7-H14=1.0913 C7-H15=1.0987 C8-N1=1.4512 C8-C7=1.5200 C8-H12=1.0984 C8-H13=1.1044 C9-N6=1.4560 C9-C10=1.5304 C9-H18=1.0931 C9-H19=1.1009 C10-C9=1.5304 C10-N11=1.4487 C10-H16=1.1057 C10-H17=1.1063 N11-Mo2=2.0214 N11-C10=1.4487 N11-C38=1.4437 H12-C8=1.0984 H13-C8=1.1044 H14-C7=1.0913 H15-C7=1.0987 H16-C10=1.1057 H17-C10=1.1063 H18-C9=1.0931 H19-C9=1.1009 H20-C4=1.1018 H21-C4=1.1031 H22-C5=1.0904 H23-C5=1.0984 C24-N1=1.4421 C24-C25=1.5590 C24-H66=1.1029 C24-H67=1.0915 C25-C24=1.5590 C25-C26=1.5315 C25-H68=1.0896 C25-H69=1.0898 C26-C25=1.5315 C26-O27=1.4251 C26-H70=1.0950 C26-H71=1.0988 O27-C26=1.4251 O27-C28=1.3439 C28-O27=1.3439 C28-C29=1.3882 C28-C37=1.4268 C29-C28=1.3882 C29-C30=1.3914 C29-H72=1.0774 C30-C29=1.3914 C30-N31=1.3108 C30-H73=1.0817 N31-C30=1.3108 N31-C32=1.3465 C32-N31=1.3465 C32-C33=1.4124 C32-C37=1.4270 C33-C32=1.4124 C33-C34=1.3705 C33-H74=1.0792 C34-C33=1.3705 C34-C35=1.4006 C34-H75=1.0789 C35-C34=1.4006 C35-N36=1.3087 C35-H76=1.0828 N36-C35=1.3087 N36-C37=1.3500 C37-C28=1.4268 C37-C32=1.4270 C37-N36=1.3500 C38-N11=1.4437 C38-C39=1.5196 C38-H77=1.1071 C38-H78=1.1072 C39-C38=1.5196 C39-C40=1.5278 C39-H79=1.0925 C39-H80=1.0913 C40-C39=1.5278 C40-O41=1.4180 C40-H81=1.0922 C40-H82=1.0966 O41-C40=1.4180 O41-C42=1.3445 C42-O41=1.3445 C42-C43=1.3804 C42-C51=1.4302 C43-C42=1.3804 C43-C44=1.4003 C43-H83=1.0779 C44-C43=1.4003 C44-N45=1.3038 C44-H84=1.0832 N45-C44=1.3038 N45-C46=1.3491 C46-N45=1.3491 C46-C47=1.4101 C46-C51=1.4190 C47-C46=1.4101 C47-C48=1.3685 C47-H85=1.0792 C48-C47=1.3685 C48-C49=1.4045 C48-H86=1.0792 C49-C48=1.4045 C49-N50=1.3058 C49-H87=1.0830 N50-C49=1.3058 N50-C51=1.3440 C51-C42=1.4302 C51-C46=1.4190 C51-N50=1.3440 C52-N3=1.4401 C52-C53=1.5518 C52-H88=1.1021 C52-H89=1.0965 C53-C52=1.5518 C53-C54=1.5351 C53-H90=1.0900 C53-H91=1.0908 C54-C53=1.5351 C54-O55=1.4204 C54-H92=1.0923 C54-H93=1.0970 O55-Mo2=2.5443 O55-C54=1.4204 O55-C56=1.3766 C56-O55=1.3766 C56-C57=1.3975 C56-C65=1.3948 C57-C56=1.3975 C57-C58=1.3859 C57-H94=1.0769 C58-C57=1.3859 C58-N59=1.3127 C58-H95=1.0828 N59-C58=1.3127 N59-C60=1.3521 C60-N59=1.3521 C60-C61=1.3949 C60-C65=1.4344 C61-C60=1.3949 C61-C62=1.3900 C61-H96=1.0764 C62-C61=1.3900 C62-C63=1.3700 C62-H97=1.0795 C63-C62=1.3700 C63-N64=1.3681 C63-H98=1.0744 N64-Mo2=1.9981 N64-C63=1.3681 N64-C65=1.3895 C65-C56=1.3948 C65-C60=1.4344 C65-N64=1.3895 H66-C24=1.1029 H67-C24=1.0915 H68-C25=1.0896 H69-C25=1.0898 H70-C26=1.0950 H71-C26=1.0988 H72-C29=1.0774 H73-C30=1.0817 H74-C33=1.0792 H75-C34=1.0789 H76-C35=1.0828 H77-C38=1.1071 H78-C38=1.1072 H79-C39=1.0925 H80-C39=1.0913 H81-C40=1.0922 H82-C40=1.0966 H83-C43=1.0779 H84-C44=1.0832 H85-C47=1.0792 H86-C48=1.0792 H87-C49=1.0830 H88-C52=1.1021 H89-C52=1.0965 H90-C53=1.0900 H91-C53=1.0908 H92-C54=1.0923 H93-C54=1.0970 H94-C57=1.0769 H95-C58=1.0828 H96-C61=1.0764 H97-C62=1.0795 H98-C63=1.0744 C H Rav=1.0913 sigma=0.0097 Rmin=1.0744 Rmax=1.1072 45 C C Rav=1.4399 sigma=0.0636 Rmin=1.3685 Rmax=1.5590 30 N C Rav=1.3858 sigma=0.0604 Rmin=1.3038 Rmax=1.4658 21 O C Rav=1.3881 sigma=0.0348 Rmin=1.3439 Rmax=1.4251 6 Mo N Rav=2.0340 sigma=0.0841 Rmin=1.9752 Rmax=2.1987 5 Mo O Rav=2.5443 sigma=0.0000 Rmin=2.5443 Rmax=2.5443 1 selected bond angles (degree) -------------------- C8-N1-Mo2=121.58 C24-N1-Mo2=128.22 C24-N1-C8=109.24 N3-Mo2-N1=102.23 N6-Mo2-N1= 76.41 N6-Mo2-N3= 78.51 N11-Mo2-N1=109.51 N11-Mo2-N3=134.63 N11-Mo2-N6= 78.42 O55-Mo2-N1=170.18 O55-Mo2-N3= 73.09 O55-Mo2-N6=110.44 O55-Mo2-N11= 79.25 N64-Mo2-N1=101.92 N64-Mo2-N3=103.61 N64-Mo2-N6=177.60 N64-Mo2-N11=100.65 N64-Mo2-O55= 71.44 C4-N3-Mo2=120.32 C52-N3-Mo2=125.55 C52-N3-C4=110.16 C5-C4-N3=109.87 H20-C4-N3=110.34 H20-C4-C5=109.30 H21-C4-N3=110.99 H21-C4-C5=109.70 H21-C4-H20=106.57 N6-C5-C4=109.81 H22-C5-C4=108.23 H22-C5-N6=107.98 H23-C5-C4=111.13 H23-C5-N6=111.02 H23-C5-H22=108.57 C5-N6-Mo2=110.63 C7-N6-Mo2=107.96 C7-N6-C5=109.69 C9-N6-Mo2=105.21 C9-N6-C5=112.42 C9-N6-C7=110.77 C8-C7-N6=107.74 H14-C7-N6=108.36 H14-C7-C8=108.34 H15-C7-N6=111.23 H15-C7-C8=111.91 H15-C7-H14=109.16 C7-C8-N1=108.33 H12-C8-N1=111.49 H12-C8-C7=109.08 H13-C8-N1=109.83 H13-C8-C7=111.51 H13-C8-H12=106.62 C10-C9-N6=109.38 H18-C9-N6=107.91 H18-C9-C10=109.28 H19-C9-N6=111.44 H19-C9-C10=110.24 H19-C9-H18=108.53 N11-C10-C9=111.85 H16-C10-C9=108.45 H16-C10-N11=110.22 H17-C10-C9=110.39 H17-C10-N11=109.91 H17-C10-H16=105.83 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=275.60 N3-Mo2-N1-C24= 83.12 N6-Mo2-N1-C8=350.40 N6-Mo2-N1-C24=157.92 N11-Mo2-N1-C8= 62.66 N11-Mo2-N1-C24=230.18 O55-Mo2-N1-C8=215.16 O55-Mo2-N1-C24= 22.68 N64-Mo2-N1-C8=168.64 N64-Mo2-N1-C24=336.16 C4-N3-Mo2-N1= 77.30 C4-N3-Mo2-N6= 4.12 C4-N3-Mo2-N11=303.36 C4-N3-Mo2-O55=248.38 C4-N3-Mo2-N64=182.95 C52-N3-Mo2-N1=232.61 C52-N3-Mo2-N6=159.44 C52-N3-Mo2-N11= 98.67 C52-N3-Mo2-O55= 43.69 C52-N3-Mo2-N64=338.27 C5-C4-N3-Mo2=337.06 C5-C4-N3-C52=178.28 H20-C4-N3-Mo2=216.47 H20-C4-N3-C52= 57.69 H21-C4-N3-Mo2= 98.57 H21-C4-N3-C52=299.79 N6-C5-C4-N3= 35.35 N6-C5-C4-H20=156.57 N6-C5-C4-H21=273.08 H22-C5-C4-N3=277.71 H22-C5-C4-H20= 38.92 H22-C5-C4-H21=155.43 H23-C5-C4-N3=158.58 H23-C5-C4-H20=279.79 H23-C5-C4-H21= 36.31 C5-N6-Mo2-N1=270.64 C5-N6-Mo2-N3= 16.39 C5-N6-Mo2-N11=157.05 C5-N6-Mo2-O55= 83.28 C5-N6-Mo2-N64=224.59 C7-N6-Mo2-N1= 30.67 C7-N6-Mo2-N3=136.43 C7-N6-Mo2-N11=277.08 C7-N6-Mo2-O55=203.31 C7-N6-Mo2-N64=344.63 C9-N6-Mo2-N1=149.00 C9-N6-Mo2-N3=254.75 C9-N6-Mo2-N11= 35.41 C9-N6-Mo2-O55=321.64 C9-N6-Mo2-N64=102.95 Mo2-N6-C5-C4=327.74 Mo2-N6-C5-H22= 85.54 Mo2-N6-C5-H23=204.45 C7-N6-C5-C4=208.75 C7-N6-C5-H22=326.55 C7-N6-C5-H23= 85.46 C9-N6-C5-C4= 85.03 C9-N6-C5-H22=202.84 C9-N6-C5-H23=321.74 C8-C7-N6-Mo2=314.48 C8-C7-N6-C5= 75.11 C8-C7-N6-C9=199.78 H14-C7-N6-Mo2= 71.50 H14-C7-N6-C5=192.12 H14-C7-N6-C9=316.79 H15-C7-N6-Mo2=191.49 H15-C7-N6-C5=312.12 H15-C7-N6-C9= 76.79 C7-C8-N1-Mo2=347.28 C7-C8-N1-C24=177.64 H12-C8-N1-Mo2=227.25 H12-C8-N1-C24= 57.61 H13-C8-N1-Mo2=109.29 H13-C8-N1-C24=299.65 N1-C8-C7-N6= 38.31 N1-C8-C7-H14=281.28 N1-C8-C7-H15=160.89 H12-C8-C7-N6=159.84 H12-C8-C7-H14= 42.81 H12-C8-C7-H15=282.41 H13-C8-C7-N6=277.34 H13-C8-C7-H14=160.30 H13-C8-C7-H15= 39.91 C10-C9-N6-Mo2=314.17 C10-C9-N6-C5=193.70 C10-C9-N6-C7= 70.59 H18-C9-N6-Mo2= 72.96 H18-C9-N6-C5=312.49 H18-C9-N6-C7=189.38 H19-C9-N6-Mo2=192.02 H19-C9-N6-C5= 71.55 H19-C9-N6-C7=308.44 N11-C10-C9-N6= 33.65 N11-C10-C9-H18=275.72 N11-C10-C9-H19=156.52 H16-C10-C9-N6=155.41 H16-C10-C9-H18= 37.47 H16-C10-C9-H19=278.28 H17-C10-C9-N6=270.93 H17-C10-C9-H18=152.99 H17-C10-C9-H19= 33.80 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 263 : : # atomic orbitals 262 : : # shells 152 : : # electrons 275 : : 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 -152.2123725 -0.152212E+03 0.407E-04 0.12 0.0 T 2 -152.2123720 0.490028E-06 0.329E-03 0.12 3.1 T 3 -152.2123725 -0.492855E-06 0.361E-04 0.12 28.0 T 4 -152.2123725 -0.577100E-08 0.575E-05 0.12 175.6 T *** convergence criteria satisfied after 4 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7345749 -19.9888 ... ... ... ... 132 2.0000 -0.3638239 -9.9002 133 2.0000 -0.3616003 -9.8396 134 2.0000 -0.3585979 -9.7579 135 2.0000 -0.3512273 -9.5574 136 2.0000 -0.3386877 -9.2162 137 1.9888 -0.2997446 -8.1565 138 0.9125 -0.2912238 -7.9246 (HOMO) 139 0.0887 -0.2869069 -7.8071 (LUMO) 140 0.0100 -0.2847550 -7.7486 141 -0.2609263 -7.1002 142 -0.2485757 -6.7641 143 -0.2469652 -6.7203 ... ... ... 262 1.9104151 51.9850 ------------------------------------------------------------- HL-Gap 0.0043169 Eh 0.1175 eV Fermi-level -0.2923056 Eh -7.9540 eV SCC (total) 0 d, 0 h, 0 min, 0.151 sec SCC setup ... 0 min, 0.003 sec ( 2.009%) Dispersion ... 0 min, 0.003 sec ( 1.815%) classical contributions ... 0 min, 0.000 sec ( 0.204%) integral evaluation ... 0 min, 0.017 sec ( 10.956%) iterations ... 0 min, 0.061 sec ( 40.568%) molecular gradient ... 0 min, 0.065 sec ( 43.195%) printout ... 0 min, 0.002 sec ( 1.208%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -150.170785883731 Eh :: :: total w/o Gsasa/hb -150.131548588119 Eh :: :: gradient norm 0.000590744205 Eh/a0 :: :: HOMO-LUMO gap 0.117468814407 eV :: ::.................................................:: :: SCC energy -152.212372473637 Eh :: :: -> isotropic ES 0.163063200520 Eh :: :: -> anisotropic ES 0.022929805607 Eh :: :: -> anisotropic XC 0.090065867974 Eh :: :: -> dispersion -0.160312780073 Eh :: :: -> Gsolv -0.062437060056 Eh :: :: -> Gelec -0.023199764444 Eh :: :: -> Gsasa -0.043761175484 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.030384060558 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000016 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00059 estimated CPU time 43.36 min estimated wall time 5.42 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 7.39 12.33 18.71 26.69 28.79 34.68 eigval : 38.28 49.78 54.14 61.32 68.25 72.17 eigval : 74.20 80.79 90.03 102.99 114.10 121.15 eigval : 130.84 136.35 143.10 146.12 159.64 165.63 eigval : 169.82 173.78 178.52 180.71 187.00 206.02 eigval : 212.43 225.59 231.78 234.67 241.00 247.56 eigval : 251.85 263.00 273.46 274.97 282.17 287.19 eigval : 289.69 303.95 311.26 318.75 329.09 338.71 eigval : 351.23 363.38 376.15 384.83 387.65 398.32 eigval : 404.69 409.87 430.46 432.52 435.06 437.21 eigval : 443.14 457.47 460.04 467.24 474.20 478.53 eigval : 488.51 493.01 497.41 505.87 511.49 526.98 eigval : 548.33 552.14 560.02 563.59 567.52 568.61 eigval : 579.64 594.11 602.33 608.24 614.65 621.11 eigval : 628.35 640.59 669.76 715.24 715.85 728.03 eigval : 733.20 744.56 749.76 755.01 770.32 785.81 eigval : 787.58 788.59 795.49 800.79 803.61 807.78 eigval : 811.08 811.21 822.03 826.61 843.26 857.08 eigval : 863.09 867.95 873.29 881.24 884.26 888.25 eigval : 893.52 895.32 902.69 904.26 908.27 911.14 eigval : 911.70 913.85 921.50 923.01 946.47 970.33 eigval : 978.63 986.93 992.14 1002.14 1004.74 1036.01 eigval : 1038.69 1043.98 1047.48 1064.68 1067.92 1071.31 eigval : 1076.73 1080.47 1083.59 1085.61 1088.61 1092.40 eigval : 1094.69 1096.62 1101.18 1102.96 1107.50 1110.14 eigval : 1112.17 1117.25 1118.50 1123.92 1132.39 1135.51 eigval : 1136.77 1141.21 1144.97 1148.45 1152.29 1156.80 eigval : 1173.60 1179.94 1189.16 1194.42 1197.05 1202.09 eigval : 1214.15 1217.55 1218.81 1219.52 1222.50 1225.15 eigval : 1227.22 1230.44 1235.99 1238.38 1242.63 1244.40 eigval : 1246.31 1249.75 1252.81 1255.44 1257.70 1259.68 eigval : 1264.30 1277.16 1289.13 1304.07 1305.09 1312.44 eigval : 1314.94 1316.95 1320.33 1323.44 1325.23 1329.87 eigval : 1330.09 1333.91 1336.92 1339.33 1339.75 1343.08 eigval : 1345.56 1347.81 1352.55 1356.98 1359.31 1372.20 eigval : 1373.54 1382.59 1384.79 1412.59 1428.11 1442.91 eigval : 1446.11 1449.85 1451.41 1454.91 1457.98 1464.39 eigval : 1466.88 1474.64 1475.68 1477.16 1483.57 1484.06 eigval : 1487.77 1490.58 1491.74 1493.30 1499.73 1504.86 eigval : 1507.28 1518.33 1526.71 1530.46 1536.45 1565.00 eigval : 1568.90 1570.98 1590.31 2747.36 2756.66 2793.91 eigval : 2796.85 2804.59 2810.77 2822.53 2836.70 2853.70 eigval : 2864.48 2876.80 2887.61 2890.39 2895.69 2908.11 eigval : 2909.68 2920.28 2930.26 2956.40 2967.10 2970.36 eigval : 2975.37 2987.29 2988.84 2992.05 2993.77 2996.26 eigval : 3000.00 3002.85 3011.94 3045.45 3046.40 3047.61 eigval : 3048.49 3064.83 3082.21 3086.02 3086.85 3097.82 eigval : 3099.03 3102.52 3105.28 3115.11 3116.18 3168.59 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7345749 -19.9888 ... ... ... ... 126 2.0000 -0.3999735 -10.8838 127 2.0000 -0.3987128 -10.8495 128 2.0000 -0.3974122 -10.8141 129 2.0000 -0.3923035 -10.6751 130 2.0000 -0.3889676 -10.5843 131 2.0000 -0.3698116 -10.0631 132 2.0000 -0.3638238 -9.9002 133 2.0000 -0.3616004 -9.8396 134 2.0000 -0.3585979 -9.7579 135 2.0000 -0.3512271 -9.5574 136 2.0000 -0.3386875 -9.2162 137 1.9888 -0.2997444 -8.1565 138 0.9125 -0.2912236 -7.9246 (HOMO) 139 0.0887 -0.2869069 -7.8071 (LUMO) 140 0.0100 -0.2847550 -7.7486 141 -0.2609262 -7.1002 142 -0.2485757 -6.7641 143 -0.2469652 -6.7203 144 -0.2274764 -6.1899 145 -0.2190704 -5.9612 146 -0.2170128 -5.9052 147 -0.2153051 -5.8587 148 -0.2001907 -5.4475 149 -0.1657637 -4.5107 ... ... ... 262 1.9104156 51.9851 ------------------------------------------------------------- HL-Gap 0.0043167 Eh 0.1175 eV Fermi-level -0.2923054 Eh -7.9540 eV # Z covCN q C6AA α(0) 1 7 N 2.674 -0.262 26.797 7.688 2 42 Mo 5.350 0.377 371.958 39.667 3 7 N 2.672 -0.270 26.995 7.717 4 6 C 3.842 0.016 20.279 6.406 5 6 C 3.818 -0.015 20.822 6.494 6 7 N 3.545 -0.090 22.987 7.121 7 6 C 3.850 -0.013 20.774 6.483 8 6 C 3.838 0.006 20.444 6.432 9 6 C 3.876 -0.005 20.629 6.458 10 6 C 3.866 0.025 20.116 6.378 11 7 N 2.668 -0.289 27.446 7.781 12 1 H 0.923 0.049 2.339 2.392 13 1 H 0.923 0.042 2.422 2.434 14 1 H 0.924 0.078 2.003 2.213 15 1 H 0.923 0.060 2.195 2.317 16 1 H 0.922 0.032 2.565 2.505 17 1 H 0.922 0.026 2.644 2.543 18 1 H 0.924 0.071 2.073 2.251 19 1 H 0.923 0.057 2.240 2.341 20 1 H 0.923 0.043 2.414 2.430 21 1 H 0.923 0.033 2.542 2.493 22 1 H 0.924 0.081 1.972 2.196 23 1 H 0.923 0.058 2.219 2.329 24 6 C 3.795 0.007 20.473 6.443 25 6 C 3.796 -0.080 22.040 6.685 26 6 C 3.686 0.071 19.584 6.335 27 8 O 1.705 -0.263 18.356 5.785 28 6 C 2.857 0.147 24.809 8.164 29 6 C 2.912 -0.077 29.931 8.971 30 6 C 2.904 0.067 26.508 8.442 31 7 N 1.840 -0.283 28.176 7.866 32 6 C 2.974 0.078 26.248 8.404 33 6 C 2.928 -0.031 28.783 8.798 34 6 C 2.909 -0.045 29.129 8.850 35 6 C 2.897 0.057 26.718 8.475 36 7 N 1.836 -0.268 27.802 7.814 37 6 C 2.959 0.057 26.726 8.480 38 6 C 3.776 0.036 19.991 6.370 39 6 C 3.801 -0.063 21.709 6.634 40 6 C 3.693 0.073 19.529 6.323 41 8 O 1.705 -0.257 18.257 5.769 42 6 C 2.866 0.153 24.681 8.144 43 6 C 2.910 -0.094 30.362 9.035 44 6 C 2.910 0.063 26.580 8.454 45 7 N 1.838 -0.273 27.945 7.834 46 6 C 2.979 0.093 25.919 8.351 47 6 C 2.927 -0.022 28.556 8.764 48 6 C 2.911 -0.041 29.007 8.831 49 6 C 2.907 0.066 26.532 8.446 50 7 N 1.838 -0.250 27.365 7.752 51 6 C 2.976 0.078 26.255 8.405 52 6 C 3.806 0.030 20.060 6.376 53 6 C 3.797 -0.077 21.969 6.674 54 6 C 3.702 0.082 19.359 6.291 55 8 O 2.036 -0.229 17.759 5.691 56 6 C 2.891 0.122 25.316 8.249 57 6 C 2.907 -0.104 30.634 9.076 58 6 C 2.896 0.060 26.662 8.466 59 7 N 1.841 -0.328 29.368 8.031 60 6 C 2.968 0.088 26.037 8.370 61 6 C 2.922 -0.079 29.964 8.977 62 6 C 2.914 -0.048 29.180 8.858 63 6 C 2.983 -0.002 28.071 8.691 64 7 N 2.681 -0.183 24.972 7.422 65 6 C 3.026 0.050 26.854 8.500 66 1 H 0.923 0.039 2.457 2.451 67 1 H 0.924 0.056 2.242 2.342 68 1 H 0.925 0.057 2.235 2.338 69 1 H 0.925 0.064 2.154 2.295 70 1 H 0.924 0.051 2.305 2.374 71 1 H 0.923 0.077 2.008 2.216 72 1 H 0.926 0.051 2.310 2.377 73 1 H 0.925 0.045 2.381 2.413 74 1 H 0.926 0.054 2.272 2.357 75 1 H 0.926 0.049 2.330 2.387 76 1 H 0.925 0.041 2.437 2.441 77 1 H 0.922 0.011 2.882 2.655 78 1 H 0.922 0.016 2.799 2.617 79 1 H 0.924 0.052 2.296 2.370 80 1 H 0.924 0.051 2.310 2.377 81 1 H 0.924 0.057 2.234 2.338 82 1 H 0.924 0.043 2.414 2.430 83 1 H 0.926 0.044 2.401 2.423 84 1 H 0.925 0.044 2.398 2.421 85 1 H 0.926 0.061 2.182 2.310 86 1 H 0.926 0.056 2.243 2.342 87 1 H 0.925 0.047 2.362 2.403 88 1 H 0.923 0.032 2.555 2.500 89 1 H 0.924 0.037 2.492 2.469 90 1 H 0.925 0.055 2.254 2.348 91 1 H 0.924 0.044 2.392 2.418 92 1 H 0.924 0.067 2.115 2.274 93 1 H 0.924 0.048 2.349 2.397 94 1 H 0.926 0.032 2.551 2.498 95 1 H 0.925 0.026 2.644 2.543 96 1 H 0.926 0.013 2.834 2.633 97 1 H 0.926 0.025 2.658 2.550 98 1 H 0.926 0.065 2.139 2.287 Mol. C6AA /au·bohr⁶ : 119592.351445 Mol. C8AA /au·bohr⁸ : 3181590.204153 Mol. α(0) /au : 544.957588 Wiberg/Mayer (AO) data. largest (>0.10) Wiberg bond orders for each atom --------------------------------------------------------------------------- # Z sym total # sym WBO # sym WBO # sym WBO --------------------------------------------------------------------------- 1 7 N 3.304 -- 2 Mo 1.056 24 C 1.019 8 C 1.003 2 42 Mo 6.039 -- 1 N 1.056 3 N 1.019 64 N 0.935 11 N 0.932 6 N 0.407 55 O 0.225 63 C 0.165 61 C 0.154 3 7 N 3.250 -- 52 C 1.022 2 Mo 1.019 4 C 1.006 4 6 C 3.988 -- 3 N 1.006 5 C 0.990 20 H 0.957 21 H 0.947 5 6 C 3.968 -- 4 C 0.990 6 N 0.968 23 H 0.965 22 H 0.953 6 7 N 3.470 -- 9 C 0.978 7 C 0.969 5 C 0.968 2 Mo 0.407 7 6 C 3.971 -- 8 C 0.992 6 N 0.969 15 H 0.964 14 H 0.947 8 6 C 3.984 -- 1 N 1.003 7 C 0.992 12 H 0.955 13 H 0.945 9 6 C 3.975 -- 10 C 0.986 6 N 0.978 19 H 0.963 18 H 0.945 10 6 C 3.990 -- 11 N 1.012 9 C 0.986 16 H 0.952 17 H 0.951 11 7 N 3.160 -- 38 C 1.017 10 C 1.012 2 Mo 0.932 12 1 H 0.996 -- 8 C 0.955 13 1 H 0.996 -- 8 C 0.945 14 1 H 0.994 -- 7 C 0.947 15 1 H 0.995 -- 7 C 0.964 16 1 H 0.994 -- 10 C 0.952 17 1 H 0.994 -- 10 C 0.951 18 1 H 0.995 -- 9 C 0.945 19 1 H 0.995 -- 9 C 0.963 20 1 H 0.996 -- 4 C 0.957 21 1 H 0.996 -- 4 C 0.947 22 1 H 0.993 -- 5 C 0.953 23 1 H 0.995 -- 5 C 0.965 24 6 C 3.981 -- 1 N 1.019 25 C 0.973 66 H 0.956 67 H 0.942 25 6 C 3.986 -- 26 C 1.003 68 H 0.977 24 C 0.973 69 H 0.973 26 6 C 3.923 -- 25 C 1.003 70 H 0.966 27 O 0.940 71 H 0.935 27 8 O 2.280 -- 28 C 1.115 26 C 0.940 28 6 C 3.914 -- 29 C 1.406 37 C 1.207 27 O 1.115 29 6 C 3.977 -- 28 C 1.406 30 C 1.372 72 H 0.966 30 6 C 3.967 -- 31 N 1.491 29 C 1.372 73 H 0.962 31 7 N 3.024 -- 30 C 1.491 32 C 1.285 32 6 C 3.981 -- 31 N 1.285 33 C 1.273 37 C 1.227 33 6 C 3.953 -- 34 C 1.533 32 C 1.273 74 H 0.967 34 6 C 3.977 -- 33 C 1.533 35 C 1.327 75 H 0.969 35 6 C 3.964 -- 36 N 1.513 34 C 1.327 76 H 0.963 36 7 N 3.025 -- 35 C 1.513 37 C 1.291 37 6 C 3.979 -- 36 N 1.291 32 C 1.227 28 C 1.207 38 6 C 3.989 -- 11 N 1.017 39 C 0.996 78 H 0.955 77 H 0.952 39 6 C 3.989 -- 38 C 0.996 40 C 0.994 80 H 0.955 79 H 0.951 40 6 C 3.934 -- 39 C 0.994 81 H 0.967 82 H 0.963 41 O 0.955 41 8 O 2.283 -- 42 C 1.110 40 C 0.955 42 6 C 3.931 -- 43 C 1.442 51 C 1.184 41 O 1.110 43 6 C 3.982 -- 42 C 1.442 44 C 1.333 83 H 0.963 44 6 C 3.978 -- 45 N 1.530 43 C 1.333 84 H 0.962 45 7 N 3.042 -- 44 C 1.530 46 C 1.269 46 6 C 3.981 -- 47 C 1.273 45 N 1.269 51 C 1.244 47 6 C 3.981 -- 48 C 1.551 46 C 1.273 85 H 0.966 50 N 0.106 48 6 C 3.988 -- 47 C 1.551 49 C 1.316 86 H 0.968 49 6 C 3.973 -- 50 N 1.533 48 C 1.316 87 H 0.962 50 7 N 3.056 -- 49 C 1.533 51 C 1.304 47 C 0.106 51 6 C 3.981 -- 50 N 1.304 46 C 1.244 42 C 1.184 52 6 C 3.989 -- 3 N 1.022 53 C 0.974 88 H 0.958 89 H 0.943 53 6 C 3.989 -- 54 C 0.994 91 H 0.977 52 C 0.974 90 H 0.974 54 6 C 3.928 -- 53 C 0.994 93 H 0.964 92 H 0.949 55 O 0.943 55 8 O 2.362 -- 56 C 1.005 54 C 0.943 2 Mo 0.225 56 6 C 3.922 -- 57 C 1.343 65 C 1.319 55 O 1.005 57 6 C 3.966 -- 58 C 1.398 56 C 1.343 94 H 0.964 58 6 C 3.959 -- 59 N 1.470 57 C 1.398 95 H 0.963 59 7 N 2.968 -- 58 C 1.470 60 C 1.264 60 6 C 3.977 -- 61 C 1.326 59 N 1.264 65 C 1.196 61 6 C 3.951 -- 62 C 1.368 60 C 1.326 96 H 0.971 2 Mo 0.154 62 6 C 3.987 -- 63 C 1.495 61 C 1.368 97 H 0.968 63 6 C 3.952 -- 62 C 1.495 64 N 1.197 98 H 0.921 2 Mo 0.165 64 7 N 3.480 -- 63 C 1.197 65 C 1.133 2 Mo 0.935 65 6 C 3.966 -- 56 C 1.319 60 C 1.196 64 N 1.133 66 1 H 0.996 -- 24 C 0.956 67 1 H 0.996 -- 24 C 0.942 68 1 H 0.996 -- 25 C 0.977 69 1 H 0.995 -- 25 C 0.973 70 1 H 0.997 -- 26 C 0.966 71 1 H 0.993 -- 26 C 0.935 72 1 H 0.997 -- 29 C 0.966 73 1 H 0.997 -- 30 C 0.962 74 1 H 0.997 -- 33 C 0.967 75 1 H 0.997 -- 34 C 0.969 76 1 H 0.998 -- 35 C 0.963 77 1 H 0.993 -- 38 C 0.952 78 1 H 0.994 -- 38 C 0.955 79 1 H 0.997 -- 39 C 0.951 80 1 H 0.997 -- 39 C 0.955 81 1 H 0.996 -- 40 C 0.967 82 1 H 0.997 -- 40 C 0.963 83 1 H 0.997 -- 43 C 0.963 84 1 H 0.998 -- 44 C 0.962 85 1 H 0.996 -- 47 C 0.966 86 1 H 0.996 -- 48 C 0.968 87 1 H 0.997 -- 49 C 0.962 88 1 H 0.995 -- 52 C 0.958 89 1 H 0.998 -- 52 C 0.943 90 1 H 0.996 -- 53 C 0.974 91 1 H 0.997 -- 53 C 0.977 92 1 H 0.995 -- 54 C 0.949 93 1 H 0.996 -- 54 C 0.964 94 1 H 0.998 -- 57 C 0.964 95 1 H 0.998 -- 58 C 0.963 96 1 H 0.998 -- 61 C 0.971 97 1 H 0.998 -- 62 C 0.968 98 1 H 0.995 -- 63 C 0.921 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 3.672 -0.706 5.224 full: 4.008 -0.123 5.537 17.376 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -115.535 41.490 -2.429 -28.321 35.927 117.965 q+dip: -126.104 38.935 6.658 -31.356 51.548 119.447 full: -129.068 38.727 7.158 -33.518 48.652 121.910 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 797.8010692 center of mass at/Å : -5.5734152 2.6649817 3.0569685 moments of inertia/u·Å² : 0.7043525E+04 0.8682966E+04 0.1236795E+05 rotational constants/cm⁻¹ : 0.2393352E-02 0.1941460E-02 0.1363009E-02 * 104 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9751956 2 42 Mo 3 7 N 1.9764095 3 7 N 4 6 C 1.4495653 4 6 C 5 6 C 1.5235661 5 6 C 6 7 N 1.4658060 6 7 N 7 6 C 1.4633057 1 7 N 8 6 C 1.4512372 7 6 C 8 6 C 1.5200471 6 7 N 9 6 C 1.4559720 9 6 C 10 6 C 1.5304070 2 42 Mo 11 7 N 2.0214132 (max) 10 6 C 11 7 N 1.4487456 8 6 C 12 1 H 1.0984207 8 6 C 13 1 H 1.1044202 7 6 C 14 1 H 1.0912838 7 6 C 15 1 H 1.0987308 10 6 C 16 1 H 1.1057246 10 6 C 17 1 H 1.1063378 9 6 C 18 1 H 1.0931453 9 6 C 19 1 H 1.1009373 4 6 C 20 1 H 1.1018179 4 6 C 21 1 H 1.1030557 5 6 C 22 1 H 1.0903975 5 6 C 23 1 H 1.0983539 1 7 N 24 6 C 1.4420854 25 6 C 26 6 C 1.5315059 26 6 C 27 8 O 1.4250845 27 8 O 28 6 C 1.3439154 28 6 C 29 6 C 1.3882360 29 6 C 30 6 C 1.3914283 30 6 C 31 7 N 1.3107977 31 7 N 32 6 C 1.3464821 32 6 C 33 6 C 1.4124347 33 6 C 34 6 C 1.3705184 34 6 C 35 6 C 1.4006289 35 6 C 36 7 N 1.3086688 28 6 C 37 6 C 1.4267611 32 6 C 37 6 C 1.4269563 36 7 N 37 6 C 1.3499980 11 7 N 38 6 C 1.4436755 38 6 C 39 6 C 1.5195624 39 6 C 40 6 C 1.5277863 40 6 C 41 8 O 1.4179795 41 8 O 42 6 C 1.3445402 42 6 C 43 6 C 1.3803562 43 6 C 44 6 C 1.4002854 44 6 C 45 7 N 1.3038140 45 7 N 46 6 C 1.3491099 46 6 C 47 6 C 1.4100582 47 6 C 48 6 C 1.3685020 48 6 C 49 6 C 1.4044912 49 6 C 50 7 N 1.3058284 42 6 C 51 6 C 1.4301696 46 6 C 51 6 C 1.4190036 50 7 N 51 6 C 1.3439924 3 7 N 52 6 C 1.4400542 53 6 C 54 6 C 1.5350645 54 6 C 55 8 O 1.4204084 55 8 O 56 6 C 1.3766003 56 6 C 57 6 C 1.3974635 57 6 C 58 6 C 1.3858501 58 6 C 59 7 N 1.3127272 59 7 N 60 6 C 1.3520936 60 6 C 61 6 C 1.3949482 61 6 C 62 6 C 1.3900398 62 6 C 63 6 C 1.3700289 2 42 Mo 64 7 N 1.9980659 63 6 C 64 7 N 1.3680692 56 6 C 65 6 C 1.3947522 60 6 C 65 6 C 1.4344280 64 7 N 65 6 C 1.3894670 24 6 C 66 1 H 1.1029077 24 6 C 67 1 H 1.0915153 25 6 C 68 1 H 1.0895653 25 6 C 69 1 H 1.0898318 26 6 C 70 1 H 1.0949994 26 6 C 71 1 H 1.0988001 29 6 C 72 1 H 1.0773670 30 6 C 73 1 H 1.0817064 33 6 C 74 1 H 1.0792121 34 6 C 75 1 H 1.0788960 35 6 C 76 1 H 1.0828449 38 6 C 77 1 H 1.1070667 38 6 C 78 1 H 1.1072260 39 6 C 79 1 H 1.0924518 39 6 C 80 1 H 1.0912583 40 6 C 81 1 H 1.0921729 40 6 C 82 1 H 1.0966101 43 6 C 83 1 H 1.0779303 44 6 C 84 1 H 1.0831776 47 6 C 85 1 H 1.0792383 48 6 C 86 1 H 1.0791580 49 6 C 87 1 H 1.0830053 52 6 C 88 1 H 1.1021351 52 6 C 89 1 H 1.0965447 53 6 C 90 1 H 1.0900161 53 6 C 91 1 H 1.0907547 54 6 C 92 1 H 1.0922843 54 6 C 93 1 H 1.0969921 57 6 C 94 1 H 1.0768995 58 6 C 95 1 H 1.0827742 61 6 C 96 1 H 1.0763826 62 6 C 97 1 H 1.0795122 63 6 C 98 1 H 1.0743517 (min) * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 45 1.0912936 1.1072260 1.0743517 6 C 6 C 28 1.4316171 1.5350645 1.3685020 6 C 7 N 21 1.3857855 1.4658060 1.3038140 6 C 8 O 6 1.3880880 1.4250845 1.3439154 7 N 42 Mo 4 1.9927711 2.0214132 1.9751956 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 7.39 12.33 18.71 26.69 28.79 34.68 eigval : 38.28 49.78 54.14 61.32 68.25 72.17 eigval : 74.20 80.79 90.03 102.99 114.10 121.15 eigval : 130.84 136.35 143.10 146.12 159.64 165.63 eigval : 169.82 173.78 178.52 180.71 187.00 206.02 eigval : 212.43 225.59 231.78 234.67 241.00 247.56 eigval : 251.85 263.00 273.46 274.97 282.17 287.19 eigval : 289.69 303.95 311.26 318.75 329.09 338.71 eigval : 351.23 363.38 376.15 384.83 387.65 398.32 eigval : 404.69 409.87 430.46 432.52 435.06 437.21 eigval : 443.14 457.47 460.04 467.24 474.20 478.53 eigval : 488.51 493.01 497.41 505.87 511.49 526.98 eigval : 548.33 552.14 560.02 563.59 567.52 568.61 eigval : 579.64 594.11 602.33 608.24 614.65 621.11 eigval : 628.35 640.59 669.76 715.24 715.85 728.03 eigval : 733.20 744.56 749.76 755.01 770.32 785.81 eigval : 787.58 788.59 795.49 800.79 803.61 807.78 eigval : 811.08 811.21 822.03 826.61 843.26 857.08 eigval : 863.09 867.95 873.29 881.24 884.26 888.25 eigval : 893.52 895.32 902.69 904.26 908.27 911.14 eigval : 911.70 913.85 921.50 923.01 946.47 970.33 eigval : 978.63 986.93 992.14 1002.14 1004.74 1036.01 eigval : 1038.69 1043.98 1047.48 1064.68 1067.92 1071.31 eigval : 1076.73 1080.47 1083.59 1085.61 1088.61 1092.40 eigval : 1094.69 1096.62 1101.18 1102.96 1107.50 1110.14 eigval : 1112.17 1117.25 1118.50 1123.92 1132.39 1135.51 eigval : 1136.77 1141.21 1144.97 1148.45 1152.29 1156.80 eigval : 1173.60 1179.94 1189.16 1194.42 1197.05 1202.09 eigval : 1214.15 1217.55 1218.81 1219.52 1222.50 1225.15 eigval : 1227.22 1230.44 1235.99 1238.38 1242.63 1244.40 eigval : 1246.31 1249.75 1252.81 1255.44 1257.70 1259.68 eigval : 1264.30 1277.16 1289.13 1304.07 1305.09 1312.44 eigval : 1314.94 1316.95 1320.33 1323.44 1325.23 1329.87 eigval : 1330.09 1333.91 1336.92 1339.33 1339.75 1343.08 eigval : 1345.56 1347.81 1352.55 1356.98 1359.31 1372.20 eigval : 1373.54 1382.59 1384.79 1412.59 1428.11 1442.91 eigval : 1446.11 1449.85 1451.41 1454.91 1457.98 1464.39 eigval : 1466.88 1474.64 1475.68 1477.16 1483.57 1484.06 eigval : 1487.77 1490.58 1491.74 1493.30 1499.73 1504.86 eigval : 1507.28 1518.33 1526.71 1530.46 1536.45 1565.00 eigval : 1568.90 1570.98 1590.31 2747.36 2756.66 2793.91 eigval : 2796.85 2804.59 2810.77 2822.53 2836.70 2853.70 eigval : 2864.48 2876.80 2887.61 2890.39 2895.69 2908.11 eigval : 2909.68 2920.28 2930.26 2956.40 2967.10 2970.36 eigval : 2975.37 2987.29 2988.84 2992.05 2993.77 2996.26 eigval : 3000.00 3002.85 3011.94 3045.45 3046.40 3047.61 eigval : 3048.49 3064.83 3082.21 3086.02 3086.85 3097.82 eigval : 3099.03 3102.52 3105.28 3115.11 3116.18 3168.59 reduced masses (amu) 1: 14.23 2: 17.36 3: 20.80 4: 12.38 5: 22.11 6: 22.61 7: 12.66 8: 11.46 9: 14.73 10: 12.90 11: 11.54 12: 15.55 13: 11.53 14: 12.76 15: 11.94 16: 12.15 17: 13.32 18: 14.00 19: 11.14 20: 16.66 21: 12.30 22: 12.38 23: 11.76 24: 14.53 25: 16.18 26: 13.75 27: 11.93 28: 11.69 29: 13.18 30: 10.73 31: 10.79 32: 12.85 33: 13.14 34: 10.24 35: 14.78 36: 17.76 37: 12.27 38: 12.32 39: 11.69 40: 12.03 41: 19.06 42: 12.12 43: 13.29 44: 21.87 45: 15.58 46: 13.12 47: 17.29 48: 32.00 49: 23.73 50: 17.03 51: 21.23 52: 18.75 53: 17.23 54: 11.17 55: 13.17 56: 15.77 57: 14.32 58: 10.80 59: 10.58 60: 11.74 61: 10.85 62: 11.11 63: 10.16 64: 9.73 65: 12.06 66: 12.07 67: 14.87 68: 11.27 69: 11.52 70: 12.19 71: 11.48 72: 12.20 73: 12.52 74: 11.99 75: 12.11 76: 11.61 77: 12.09 78: 11.72 79: 11.33 80: 11.26 81: 11.36 82: 11.91 83: 11.35 84: 12.08 85: 11.10 86: 11.39 87: 12.63 88: 10.72 89: 10.86 90: 10.55 91: 10.60 92: 10.06 93: 10.63 94: 11.64 95: 11.71 96: 11.14 97: 11.38 98: 11.97 99: 12.08 100: 3.89 101: 3.89 102: 4.16 103: 4.26 104: 4.01 105: 5.48 106: 3.51 107: 9.65 108: 6.67 109: 10.92 110: 10.76 111: 3.63 112: 3.70 113: 4.62 114: 5.45 115: 6.68 116: 11.05 117: 11.57 118: 6.86 119: 11.68 120: 8.75 121: 4.30 122: 4.41 123: 3.79 124: 3.82 125: 3.92 126: 3.67 127: 3.72 128: 4.28 129: 3.57 130: 8.34 131: 8.03 132: 8.86 133: 9.17 134: 8.16 135: 11.66 136: 8.13 137: 8.28 138: 7.57 139: 8.18 140: 9.07 141: 8.13 142: 9.32 143: 9.17 144: 9.61 145: 7.68 146: 8.13 147: 8.46 148: 9.23 149: 7.71 150: 9.19 151: 7.72 152: 10.58 153: 9.79 154: 9.82 155: 6.84 156: 7.68 157: 7.42 158: 7.84 159: 8.53 160: 5.27 161: 8.07 162: 4.95 163: 7.97 164: 5.73 165: 6.96 166: 7.71 167: 6.39 168: 7.09 169: 4.26 170: 3.75 171: 3.38 172: 4.60 173: 4.12 174: 3.86 175: 4.17 176: 5.57 177: 4.12 178: 5.12 179: 4.76 180: 5.45 181: 4.44 182: 7.84 183: 3.21 184: 5.14 185: 3.71 186: 7.48 187: 6.12 188: 3.91 189: 4.09 190: 5.81 191: 5.50 192: 7.73 193: 5.82 194: 2.68 195: 10.52 196: 4.60 197: 9.03 198: 3.97 199: 2.76 200: 4.43 201: 10.09 202: 4.46 203: 4.22 204: 7.46 205: 5.74 206: 4.69 207: 4.16 208: 5.00 209: 9.02 210: 9.18 211: 4.54 212: 7.22 213: 7.08 214: 8.03 215: 4.32 216: 10.11 217: 9.94 218: 4.86 219: 11.36 220: 10.20 221: 10.17 222: 10.54 223: 2.72 224: 6.36 225: 6.16 226: 2.11 227: 1.93 228: 1.90 229: 1.98 230: 2.02 231: 10.12 232: 2.33 233: 5.54 234: 7.97 235: 2.67 236: 4.32 237: 7.02 238: 3.24 239: 1.97 240: 2.03 241: 2.04 242: 11.26 243: 11.79 244: 11.62 245: 11.41 246: 11.91 247: 11.80 248: 11.77 249: 11.89 250: 1.93 251: 1.95 252: 1.81 253: 1.41 254: 1.91 255: 1.43 256: 1.73 257: 1.76 258: 1.47 259: 1.74 260: 1.80 261: 1.64 262: 1.69 263: 1.73 264: 1.79 265: 1.75 266: 1.66 267: 1.64 268: 1.71 269: 1.70 270: 1.65 271: 1.79 272: 1.73 273: 1.62 274: 1.98 275: 1.75 276: 1.73 277: 1.93 278: 1.51 279: 1.58 280: 1.79 281: 1.79 282: 1.79 283: 1.79 284: 1.80 285: 1.80 286: 1.79 287: 1.79 288: 1.90 289: 1.90 290: 1.84 291: 1.84 292: 1.84 293: 1.85 294: 1.79 IR intensities (km·mol⁻¹) 1: 9.99 2: 1.18 3: 1.95 4: 2.31 5: 2.83 6: 27.88 7: 6.83 8: 1.14 9: 0.25 10: 2.74 11: 1.66 12: 4.70 13: 0.71 14: 5.38 15: 3.75 16: 17.89 17: 12.17 18: 9.12 19: 10.30 20: 15.06 21: 18.67 22: 20.61 23: 6.26 24: 2.08 25: 7.80 26: 1.16 27: 14.68 28: 12.58 29: 29.68 30: 8.77 31: 8.57 32: 26.59 33: 2.46 34: 6.46 35: 2.68 36: 5.27 37: 13.47 38: 6.09 39: 10.30 40: 14.05 41: 95.28 42: 39.58 43: 61.62 44: 10.97 45: 4.19 46: 77.90 47: 7.68 48: 17.65 49: 30.40 50: 36.11 51: 31.58 52: 18.06 53: 1.65 54: 35.02 55: 8.32 56: 15.65 57: 39.79 58: 9.25 59: 1.76 60: 5.86 61: 2.38 62: 47.36 63: 14.37 64: 6.85 65: 43.72 66: 80.40 67: 25.19 68: 74.99 69: 43.27 70: 54.58 71: 71.95 72: 18.77 73: 36.40 74: 14.32 75: 5.41 76: 56.34 77: 7.03 78: 4.72 79: 19.45 80: 29.82 81: 11.80 82: 15.16 83: 24.98 84: 0.25 85: 36.36 86: 8.24 87: 5.24 88: 51.09 89: 35.16 90: 11.85 91: 74.34 92: 11.40 93: 4.01 94: 19.11 95:109.21 96: 0.64 97: 16.12 98: 24.05 99: 9.86 100:292.71 101: 11.56 102: 14.88 103: 40.03 104: 47.37 105:254.51 106: 8.52 107: 60.00 108: 90.15 109: 13.30 110: 24.28 111: 66.11 112: 37.45 113: 15.00 114: 4.19 115: 86.56 116: 81.25 117: 33.23 118: 13.84 119: 17.24 120: 54.56 121: 45.65 122: 36.68 123: 21.83 124: 35.27 125: 48.69 126: 64.06 127: 18.96 128: 2.94 129: 5.21 130:432.64 131: 30.94 132: 13.87 133: 12.77 134: 56.63 135: 29.71 136: 14.76 137: 20.67 138: 7.22 139: 42.46 140: 81.74 141:223.14 142: 53.48 143:112.96 144:143.68 145: 47.70 146: 54.52 147: 16.21 148: 43.63 149:136.94 150: 20.30 151: 79.10 152:206.12 153:215.61 154:320.76 155: 44.26 156: 25.33 157: 35.12 158: 34.50 159: 84.07 160: 17.67 161: 20.85 162:164.95 163: 66.41 164: 23.20 165: 13.22 166: 5.34 167: 21.54 168: 15.14 169: 65.82 170: 14.87 171: 5.80 172: 50.83 173: 5.22 174: 36.30 175: 12.11 176: 30.57 177: 35.64 178: 88.20 179: 49.65 180: 67.30 181: 62.74 182: 19.86 183: 29.75 184: 50.16 185:108.00 186: 3.10 187: 72.16 188: 45.00 189: 34.98 190:266.67 191:202.37 192:362.90 193: 5.74 194: 17.84 195: 58.69 196: 32.79 197: 96.74 198: 10.44 199: 18.49 200:218.37 201:281.97 202:194.02 203:299.52 204:294.49 205:172.39 206: 9.70 207: 35.44 208: 10.52 209:140.69 210: 61.46 211: 15.69 212:362.51 213:393.58 214: 37.50 215: 17.87 216:600.96 217: 36.39 218: 84.14 219:467.71 220:388.00 221:963.46 222: 46.13 223:138.85 224:136.50 225:200.75 226:155.00 227: 3.47 228: 27.61 229: 16.18 230: 70.64 231:681.50 232: 13.01 233: 46.32 234:115.72 235:133.08 236:179.70 237:391.54 238: 20.63 239:111.88 240:107.15 241: 90.03 242:****** 243:637.09 244:645.09 245: 14.74 246: 29.44 247:383.09 248: 70.99 249:122.67 250: 65.23 251: 38.95 252:109.20 253:124.54 254:266.01 255:551.23 256:164.72 257:189.46 258:166.85 259:106.12 260: 67.67 261:443.81 262:250.59 263:129.85 264: 66.09 265:220.35 266: 74.41 267: 75.05 268: 30.34 269:225.77 270: 26.83 271: 23.67 272: 8.27 273: 30.18 274:128.64 275: 5.99 276: 24.99 277: 93.76 278:201.94 279: 49.64 280:141.26 281:196.67 282: 55.30 283: 72.09 284: 2.50 285:123.94 286: 32.44 287: 69.54 288:129.27 289:181.75 290: 46.91 291: 91.30 292: 28.38 293:272.17 294: 18.95 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 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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 7.39 -2.56736 ( 0.05%) -1.62271 ( 99.95%) -1.62316 2 12.33 -2.26423 ( 0.37%) -1.47114 ( 99.63%) -1.47407 3 18.71 -2.01744 ( 1.92%) -1.34771 ( 98.08%) -1.36059 4 26.69 -1.80722 ( 7.51%) -1.24251 ( 92.49%) -1.28491 5 28.79 -1.76231 ( 9.91%) -1.22002 ( 90.09%) -1.27375 6 34.68 -1.65229 ( 18.80%) -1.16490 ( 81.20%) -1.25652 7 38.28 -1.59399 ( 25.57%) -1.13568 ( 74.43%) -1.25285 8 49.78 -1.43885 ( 49.57%) -1.05782 ( 50.43%) -1.24669 9 54.14 -1.38942 ( 57.89%) -1.03298 ( 42.11%) -1.23932 10 61.32 -1.31615 ( 69.34%) -0.99610 ( 30.66%) -1.21802 11 68.25 -1.25319 ( 77.64%) -0.96437 ( 22.36%) -1.18860 12 72.17 -1.22038 ( 81.28%) -0.94781 ( 18.72%) -1.16935 13 74.20 -1.20414 ( 82.91%) -0.93960 ( 17.09%) -1.15892 14 80.79 -1.15431 ( 87.21%) -0.91439 ( 12.79%) -1.12361 15 90.03 -1.09107 ( 91.31%) -0.88233 ( 8.69%) -1.07293 16 102.99 -1.01279 ( 94.74%) -0.84248 ( 5.26%) -1.00382 17 114.10 -0.95346 ( 96.44%) -0.81213 ( 3.56%) -0.94844 18 121.15 -0.91887 ( 97.18%) -0.79436 ( 2.82%) -0.91536 19 130.84 -0.87469 ( 97.91%) -0.77159 ( 2.09%) -0.87254 20 136.35 -0.85107 ( 98.22%) -0.75936 ( 1.78%) -0.84944 21 143.10 -0.82347 ( 98.53%) -0.74503 ( 1.47%) -0.82232 22 146.12 -0.81160 ( 98.65%) -0.73885 ( 1.35%) -0.81061 23 159.64 -0.76150 ( 99.05%) -0.71265 ( 0.95%) -0.76104 24 165.63 -0.74076 ( 99.18%) -0.70173 ( 0.82%) -0.74044 25 169.82 -0.72673 ( 99.25%) -0.69432 ( 0.75%) -0.72648 26 173.78 -0.71382 ( 99.32%) -0.68749 ( 0.68%) -0.71364 27 178.52 -0.69882 ( 99.39%) -0.67953 ( 0.61%) -0.69870 28 180.71 -0.69204 ( 99.42%) -0.67592 ( 0.58%) -0.69194 29 187.00 -0.67303 ( 99.49%) -0.66578 ( 0.51%) -0.67299 30 206.02 -0.61975 ( 99.65%) -0.63709 ( 0.35%) -0.61981 31 212.43 -0.60305 ( 99.69%) -0.62800 ( 0.31%) -0.60313 32 225.59 -0.57058 ( 99.76%) -0.61020 ( 0.24%) -0.57067 33 231.78 -0.55608 ( 99.78%) -0.60218 ( 0.22%) -0.55618 34 234.67 -0.54947 ( 99.79%) -0.59851 ( 0.21%) -0.54957 35 241.00 -0.53533 ( 99.82%) -0.59063 ( 0.18%) -0.53543 36 247.56 -0.52113 ( 99.83%) -0.58267 ( 0.17%) -0.52124 37 251.85 -0.51210 ( 99.84%) -0.57758 ( 0.16%) -0.51220 38 263.00 -0.48949 ( 99.87%) -0.56474 ( 0.13%) -0.48959 39 273.46 -0.46936 ( 99.89%) -0.55320 ( 0.11%) -0.46945 40 274.97 -0.46653 ( 99.89%) -0.55156 ( 0.11%) -0.46662 41 282.17 -0.45333 ( 99.90%) -0.54390 ( 0.10%) -0.45342 42 287.19 -0.44437 ( 99.91%) -0.53868 ( 0.09%) -0.44446 43 289.69 -0.44000 ( 99.91%) -0.53612 ( 0.09%) -0.44009 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.399E+21 27543.896 173.584 170.513 ROT 0.664E+08 888.752 2.981 38.775 INT 0.265E+29 28432.648 176.565 209.288 TR 0.218E+29 1481.254 4.968 45.887 TOT 29913.9020 181.5329 255.1752 1067.6532 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.476708E-01 0.828770E+00 0.121242E+00 0.707528E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -149.463258136996 Eh :: ::.................................................:: :: total energy -150.170785884410 Eh :: :: zero point energy 0.781098903600 Eh :: :: G(RRHO) w/o ZPVE -0.073571156186 Eh :: :: G(RRHO) contrib. 0.707527747414 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -150.170785884410 Eh | | TOTAL ENTHALPY -149.342016143617 Eh | | TOTAL FREE ENERGY -149.463258136996 Eh | | GRADIENT NORM 0.000591091902 Eh/α | | HOMO-LUMO GAP 0.117463149297 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:47:57.110 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 57.452 sec * cpu-time: 0 d, 0 h, 7 min, 27.221 sec * ratio c/w: 7.784 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.141 sec * cpu-time: 0 d, 0 h, 0 min, 1.108 sec * ratio c/w: 7.863 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 17.073 sec * cpu-time: 0 d, 0 h, 2 min, 16.461 sec * ratio c/w: 7.993 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 39.996 sec * cpu-time: 0 d, 0 h, 5 min, 7.927 sec * ratio c/w: 7.699 speedup