----------------------------------------------------------- | ===================== | | 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 09:47:29.179 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 2 --ohess -- orca.xyz hostname : node069 coordinate file : orca.xyz omp threads : 8 molecular fragmentation (1/2 indicates fragments): 111111111111111121111111111111111111111111111111111111111111111111111111 11111111111111111111111111222 # atoms in fragment 1/2: 97 4 fragment masses (1/2) : 796.79 17.03 CMA distance (Bohr) : 0.279 constraining FC (au) : 0.0500 ######################################################################## [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 269 : : # atomic orbitals 268 : : # shells 156 : : # electrons 282 : : 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 -156.0045883 -0.156005E+03 0.422E-05 0.02 0.0 T 2 -156.0045883 0.698560E-08 0.203E-04 0.02 49.1 T 3 -156.0045883 -0.642933E-08 0.110E-04 0.02 90.4 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7328350 -19.9415 ... ... ... ... 136 2.0000 -0.3685658 -10.0292 137 2.0000 -0.3658256 -9.9546 138 2.0000 -0.3652698 -9.9395 139 2.0000 -0.3644175 -9.9163 140 2.0000 -0.3559241 -9.6852 141 0.9849 -0.2911077 -7.9214 142 0.4764 -0.2870497 -7.8110 (HOMO) 143 0.2593 -0.2861421 -7.7863 (LUMO) 144 0.1506 -0.2854962 -7.7687 145 0.1287 -0.2853227 -7.7640 146 -0.2491524 -6.7798 147 -0.2482811 -6.7561 ... ... ... 268 1.7938020 48.8118 ------------------------------------------------------------- HL-Gap 0.0009076 Eh 0.0247 eV Fermi-level -0.3053276 Eh -8.3084 eV transition dipole moment (au) for excitation: 141 142 X Y Z 0.2213 0.1264 0.0726 total (au/Debye): 0.265 0.674 dE (eV) : 0.110 oscillator strength : 0.26878E-03 SCC (total) 0 d, 0 h, 0 min, 0.125 sec SCC setup ... 0 min, 0.002 sec ( 1.905%) Dispersion ... 0 min, 0.002 sec ( 1.396%) classical contributions ... 0 min, 0.000 sec ( 0.175%) integral evaluation ... 0 min, 0.010 sec ( 8.357%) iterations ... 0 min, 0.030 sec ( 23.728%) molecular gradient ... 0 min, 0.045 sec ( 35.927%) printout ... 0 min, 0.036 sec ( 28.491%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -154.051263182495 Eh :: :: total w/o Gsasa/hb -154.010400173487 Eh :: :: gradient norm 0.087741714103 Eh/a0 :: :: HOMO-LUMO gap 0.024698254971 eV :: ::.................................................:: :: SCC energy -156.004588270741 Eh :: :: -> isotropic ES 0.203661581535 Eh :: :: -> anisotropic ES 0.020805797411 Eh :: :: -> anisotropic XC 0.098290925524 Eh :: :: -> dispersion -0.154426695517 Eh :: :: -> Gsolv -0.077839219617 Eh :: :: -> Gelec -0.036976210609 Eh :: :: -> Gsasa -0.045386888879 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.942411411394 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 303 : : ANC micro-cycles 20 : : degrees of freedom 297 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0005336039361145E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010118 0.010141 0.010247 0.010276 0.010447 0.010472 0.010699 0.010769 0.010872 0.010948 0.011156 Highest eigenvalues 2.080251 2.097846 2.105097 2.125760 2.132740 2.142355 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -156.0045883 -0.156005E+03 0.487E-05 0.02 0.0 T 2 -156.0045882 0.220936E-07 0.686E-04 0.02 14.5 T 3 -156.0045883 -0.213776E-07 0.852E-05 0.02 116.8 T SCC iter. ... 0 min, 0.028 sec gradient ... 0 min, 0.044 sec * total energy : -154.0512632 Eh change 0.1004992E-09 Eh gradient norm : 0.0877432 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3722503 α lambda -0.1907430E-01 maximum displ.: 0.0957737 α in ANC's #45, #26, #22, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -156.0732136 -0.156073E+03 0.894E-01 0.02 0.0 T 2 -155.9095596 0.163654E+00 0.296E+00 1.02 1.0 T 3 -156.0420348 -0.132475E+00 0.107E+00 0.35 1.0 T 4 -156.0812412 -0.392063E-01 0.847E-01 0.02 1.0 T 5 -156.1028965 -0.216554E-01 0.198E-01 0.03 1.0 T 6 -156.0837530 0.191435E-01 0.538E-01 0.06 1.0 T 7 -156.0881225 -0.436952E-02 0.490E-01 0.02 1.0 T 8 -156.1049146 -0.167921E-01 0.657E-02 0.00 1.0 T 9 -156.1049774 -0.627889E-04 0.896E-02 0.01 1.0 T 10 -156.1050851 -0.107656E-03 0.857E-02 0.02 1.0 T 11 -156.1054513 -0.366185E-03 0.241E-02 0.01 1.0 T 12 -156.1054605 -0.924507E-05 0.249E-02 0.01 1.0 T 13 -156.1053990 0.614950E-04 0.431E-02 0.02 1.0 T 14 -156.1054794 -0.804191E-04 0.606E-03 0.01 1.6 T 15 -156.1054815 -0.204126E-05 0.154E-03 0.01 6.5 T 16 -156.1054812 0.255198E-06 0.301E-03 0.01 3.3 T 17 -156.1054817 -0.483232E-06 0.302E-04 0.01 32.9 T 18 -156.1054817 0.999978E-08 0.547E-04 0.01 18.2 T SCC iter. ... 0 min, 0.157 sec gradient ... 0 min, 0.044 sec * total energy : -154.0645389 Eh change -0.1327574E-01 Eh gradient norm : 0.0379538 Eh/α predicted -0.1086116E-01 ( -18.19%) displ. norm : 0.4516615 α lambda -0.7565370E-02 maximum displ.: 0.2019301 α in ANC's #26, #22, #28, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -156.1418039 -0.156142E+03 0.651E-01 0.02 0.0 T 2 -156.0050627 0.136741E+00 0.264E+00 0.75 1.0 T 3 -156.0929715 -0.879087E-01 0.119E+00 0.22 1.0 T 4 -156.1404411 -0.474696E-01 0.683E-01 0.03 1.0 T 5 -156.1468854 -0.644427E-02 0.546E-01 0.01 1.0 T 6 -156.1459883 0.897034E-03 0.493E-01 0.04 1.0 T 7 -156.1450331 0.955227E-03 0.608E-01 0.06 1.0 T 8 -156.1547029 -0.966980E-02 0.348E-01 0.02 1.0 T 9 -156.1592341 -0.453117E-02 0.101E-01 0.01 1.0 T 10 -156.1594375 -0.203380E-03 0.961E-02 0.01 1.0 T 11 -156.1598850 -0.447576E-03 0.890E-03 0.01 1.1 T 12 -156.1598870 -0.193599E-05 0.644E-03 0.01 1.5 T 13 -156.1598899 -0.290926E-05 0.168E-03 0.01 5.9 T 14 -156.1598864 0.348624E-05 0.893E-03 0.01 1.1 T 15 -156.1598896 -0.323601E-05 0.224E-03 0.01 4.4 T 16 -156.1598896 0.535013E-07 0.326E-03 0.01 3.0 T 17 -156.1598900 -0.462993E-06 0.578E-04 0.01 17.2 T 18 -156.1598900 -0.429836E-08 0.429E-04 0.01 23.2 T SCC iter. ... 0 min, 0.156 sec gradient ... 0 min, 0.045 sec * total energy : -154.0697009 Eh change -0.5161943E-02 Eh gradient norm : 0.0179052 Eh/α predicted -0.4554354E-02 ( -11.77%) displ. norm : 0.4862288 α lambda -0.3640064E-02 maximum displ.: 0.2104335 α in ANC's #26, #18, #22, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -156.1604785 -0.156160E+03 0.477E-01 0.01 0.0 T 2 -156.0353079 0.125171E+00 0.236E+00 0.47 1.0 T 3 -156.1466435 -0.111336E+00 0.690E-01 0.03 1.0 T 4 -156.1580644 -0.114209E-01 0.447E-01 0.01 1.0 T 5 -156.1637856 -0.572124E-02 0.382E-01 0.02 1.0 T 6 -156.1682490 -0.446335E-02 0.176E-01 0.01 1.0 T 7 -156.1679069 0.342096E-03 0.193E-01 0.01 1.0 T 8 -156.1683889 -0.481960E-03 0.961E-02 0.03 1.0 T 9 -156.1696957 -0.130685E-02 0.698E-02 0.01 1.0 T 10 -156.1698480 -0.152277E-03 0.182E-02 0.01 1.0 T 11 -156.1698642 -0.161784E-04 0.498E-03 0.01 2.0 T 12 -156.1698624 0.176852E-05 0.763E-03 0.01 1.3 T 13 -156.1698639 -0.150551E-05 0.490E-03 0.01 2.0 T 14 -156.1698641 -0.192453E-06 0.440E-03 0.01 2.3 T 15 -156.1698647 -0.658701E-06 0.204E-03 0.01 4.9 T 16 -156.1698649 -0.171855E-06 0.202E-04 0.01 49.2 T 17 -156.1698649 -0.282046E-08 0.939E-05 0.01 106.0 T SCC iter. ... 0 min, 0.148 sec gradient ... 0 min, 0.045 sec * total energy : -154.0725411 Eh change -0.2840230E-02 Eh gradient norm : 0.0205570 Eh/α predicted -0.2250371E-02 ( -20.77%) displ. norm : 0.6085260 α lambda -0.3559992E-02 maximum displ.: 0.2477012 α in ANC's #18, #22, #26, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -156.1632028 -0.156163E+03 0.314E-01 0.00 0.0 T 2 -156.0495984 0.113604E+00 0.202E+00 0.18 1.0 T 3 -156.1562947 -0.106696E+00 0.311E-01 0.03 1.0 T 4 -156.1485738 0.772093E-02 0.361E-01 0.07 1.0 T 5 -156.1656620 -0.170881E-01 0.170E-01 0.03 1.0 T 6 -156.1619728 0.368918E-02 0.190E-01 0.03 1.0 T 7 -156.1660119 -0.403913E-02 0.192E-01 0.01 1.0 T 8 -156.1674775 -0.146562E-02 0.330E-02 0.01 1.0 T 9 -156.1671734 0.304164E-03 0.938E-02 0.01 1.0 T 10 -156.1675077 -0.334310E-03 0.118E-02 0.01 1.0 T 11 -156.1674999 0.774318E-05 0.180E-02 0.01 1.0 T 12 -156.1675096 -0.963781E-05 0.995E-03 0.01 1.0 T 13 -156.1675126 -0.307402E-05 0.476E-03 0.01 2.1 T 14 -156.1675135 -0.860736E-06 0.710E-04 0.01 14.0 T 15 -156.1675134 0.699445E-07 0.119E-03 0.01 8.4 T 16 -156.1675135 -0.764041E-07 0.225E-04 0.01 44.2 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.045 sec * total energy : -154.0752766 Eh change -0.2735495E-02 Eh gradient norm : 0.0178514 Eh/α predicted -0.2439184E-02 ( -10.83%) displ. norm : 0.6787429 α lambda -0.3287270E-02 maximum displ.: 0.3168941 α in ANC's #18, #22, #26, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -156.1516737 -0.156152E+03 0.231E-01 0.02 0.0 T 2 -156.1288522 0.228215E-01 0.460E-01 0.08 1.0 T 3 -156.1276235 0.122870E-02 0.423E-01 0.13 1.0 T 4 -156.1562408 -0.286174E-01 0.958E-02 0.01 1.0 T 5 -156.1559175 0.323322E-03 0.138E-01 0.03 1.0 T 6 -156.1543984 0.151907E-02 0.126E-01 0.01 1.0 T 7 -156.1554219 -0.102343E-02 0.101E-01 0.03 1.0 T 8 -156.1568578 -0.143594E-02 0.182E-02 0.01 1.0 T 9 -156.1568408 0.169818E-04 0.195E-02 0.01 1.0 T 10 -156.1568803 -0.394851E-04 0.650E-03 0.01 1.5 T 11 -156.1568816 -0.126907E-05 0.458E-03 0.01 2.2 T 12 -156.1568835 -0.190360E-05 0.221E-03 0.01 4.5 T 13 -156.1568840 -0.484575E-06 0.132E-03 0.01 7.6 T 14 -156.1568841 -0.188958E-06 0.663E-04 0.01 15.0 T 15 -156.1568841 0.302513E-07 0.714E-04 0.01 13.9 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.045 sec * total energy : -154.0764024 Eh change -0.1125778E-02 Eh gradient norm : 0.0401572 Eh/α predicted -0.2400847E-02 ( 113.26%) displ. norm : 0.4491852 α lambda -0.4157433E-02 maximum displ.: 0.1843060 α in ANC's #18, #12, #26, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -156.1491720 -0.156149E+03 0.134E-01 0.00 0.0 T 2 -156.1327864 0.163856E-01 0.378E-01 0.07 1.0 T 3 -156.1375705 -0.478407E-02 0.272E-01 0.04 1.0 T 4 -156.1461249 -0.855443E-02 0.145E-01 0.04 1.0 T 5 -156.1485331 -0.240823E-02 0.838E-02 0.00 1.0 T 6 -156.1495445 -0.101142E-02 0.293E-02 0.01 1.0 T 7 -156.1495569 -0.123716E-04 0.171E-02 0.01 1.0 T 8 -156.1495704 -0.134777E-04 0.361E-03 0.01 2.8 T 9 -156.1495708 -0.422409E-06 0.252E-03 0.01 3.9 T 10 -156.1495708 0.477975E-07 0.183E-03 0.01 5.4 T 11 -156.1495708 -0.694892E-07 0.124E-03 0.01 8.0 T 12 -156.1495709 -0.536622E-07 0.656E-04 0.01 15.2 T 13 -156.1495709 -0.622207E-07 0.292E-04 0.01 34.1 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.046 sec * total energy : -154.0785602 Eh change -0.2157867E-02 Eh gradient norm : 0.0227554 Eh/α predicted -0.2498136E-02 ( 15.77%) displ. norm : 0.3657828 α lambda -0.1958631E-02 maximum displ.: 0.1638068 α in ANC's #18, #12, #4, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -156.1609956 -0.156161E+03 0.958E-02 0.00 0.0 T 2 -156.1483104 0.126852E-01 0.297E-01 0.04 1.0 T 3 -156.1555185 -0.720812E-02 0.183E-01 0.03 1.0 T 4 -156.1606767 -0.515821E-02 0.697E-02 0.03 1.0 T 5 -156.1592507 0.142601E-02 0.117E-01 0.01 1.0 T 6 -156.1611400 -0.188933E-02 0.417E-02 0.00 1.0 T 7 -156.1613350 -0.195015E-03 0.179E-02 0.01 1.0 T 8 -156.1613825 -0.475096E-04 0.293E-03 0.01 3.4 T 9 -156.1613824 0.160283E-06 0.248E-03 0.01 4.0 T 10 -156.1613831 -0.681070E-06 0.131E-03 0.01 7.6 T 11 -156.1613832 -0.153170E-06 0.543E-04 0.01 18.3 T 12 -156.1613832 -0.171388E-07 0.161E-04 0.01 62.0 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.045 sec * total energy : -154.0795067 Eh change -0.9465005E-03 Eh gradient norm : 0.0226738 Eh/α predicted -0.1110349E-02 ( 17.31%) displ. norm : 0.5342549 α lambda -0.2441709E-02 maximum displ.: 0.2377860 α in ANC's #18, #12, #26, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -156.1648794 -0.156165E+03 0.155E-01 0.02 0.0 T 2 -156.1419796 0.228998E-01 0.409E-01 0.07 1.0 T 3 -156.1508435 -0.886390E-02 0.314E-01 0.08 1.0 T 4 -156.1667324 -0.158889E-01 0.713E-02 0.00 1.0 T 5 -156.1658476 0.884867E-03 0.973E-02 0.03 1.0 T 6 -156.1648580 0.989540E-03 0.114E-01 0.02 1.0 T 7 -156.1670310 -0.217291E-02 0.388E-02 0.00 1.0 T 8 -156.1672259 -0.194921E-03 0.398E-03 0.01 2.5 T 9 -156.1672246 0.130591E-05 0.396E-03 0.01 2.5 T 10 -156.1672265 -0.188887E-05 0.224E-03 0.01 4.4 T 11 -156.1672269 -0.432329E-06 0.983E-04 0.01 10.1 T 12 -156.1672270 -0.106376E-06 0.281E-04 0.01 35.5 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.045 sec * total energy : -154.0813210 Eh change -0.1814273E-02 Eh gradient norm : 0.0094580 Eh/α predicted -0.1569325E-02 ( -13.50%) displ. norm : 0.6624995 α lambda -0.1606662E-02 maximum displ.: 0.2868477 α in ANC's #18, #4, #12, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -156.1664961 -0.156166E+03 0.136E-01 0.01 0.0 T 2 -156.1466546 0.198415E-01 0.356E-01 0.06 1.0 T 3 -156.1633491 -0.166945E-01 0.181E-01 0.03 1.0 T 4 -156.1646936 -0.134457E-02 0.143E-01 0.02 1.0 T 5 -156.1666168 -0.192315E-02 0.101E-01 0.03 1.0 T 6 -156.1669043 -0.287474E-03 0.782E-02 0.01 1.0 T 7 -156.1679391 -0.103485E-02 0.215E-02 0.00 1.0 T 8 -156.1679871 -0.480066E-04 0.313E-03 0.01 3.2 T 9 -156.1679876 -0.513545E-06 0.221E-03 0.01 4.5 T 10 -156.1679878 -0.140625E-06 0.196E-03 0.01 5.1 T 11 -156.1679878 -0.744326E-07 0.590E-04 0.01 16.9 T 12 -156.1679878 0.231901E-08 0.355E-04 0.01 28.0 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.045 sec * total energy : -154.0825383 Eh change -0.1217307E-02 Eh gradient norm : 0.0115226 Eh/α predicted -0.1155919E-02 ( -5.04%) displ. norm : 0.5698328 α lambda -0.1199871E-02 maximum displ.: 0.2354496 α in ANC's #4, #18, #8, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -156.1730599 -0.156173E+03 0.851E-02 0.00 0.0 T 2 -156.1640592 0.900068E-02 0.231E-01 0.05 1.0 T 3 -156.1685720 -0.451279E-02 0.167E-01 0.03 1.0 T 4 -156.1691255 -0.553552E-03 0.161E-01 0.03 1.0 T 5 -156.1710047 -0.187915E-02 0.123E-01 0.01 1.0 T 6 -156.1731591 -0.215437E-02 0.199E-02 0.00 1.0 T 7 -156.1732089 -0.497871E-04 0.934E-03 0.01 1.1 T 8 -156.1732119 -0.300868E-05 0.196E-03 0.01 5.1 T 9 -156.1732118 0.104940E-06 0.149E-03 0.01 6.7 T 10 -156.1732119 -0.143923E-06 0.985E-04 0.01 10.1 T 11 -156.1732119 -0.153494E-07 0.583E-04 0.01 17.1 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.045 sec * total energy : -154.0834298 Eh change -0.8914569E-03 Eh gradient norm : 0.0095092 Eh/α predicted -0.7947452E-03 ( -10.85%) displ. norm : 0.5550054 α lambda -0.8696367E-03 maximum displ.: 0.2551579 α in ANC's #4, #18, #8, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -156.1704704 -0.156170E+03 0.796E-02 0.00 0.0 T 2 -156.1603109 0.101595E-01 0.251E-01 0.06 1.0 T 3 -156.1680483 -0.773738E-02 0.129E-01 0.02 1.0 T 4 -156.1648551 0.319325E-02 0.182E-01 0.05 1.0 T 5 -156.1688914 -0.403639E-02 0.109E-01 0.02 1.0 T 6 -156.1706232 -0.173173E-02 0.192E-02 0.00 1.0 T 7 -156.1706491 -0.259731E-04 0.726E-03 0.00 1.4 T 8 -156.1706527 -0.352074E-05 0.285E-03 0.00 3.5 T 9 -156.1706530 -0.308499E-06 0.152E-03 0.01 6.5 T 10 -156.1706530 -0.379548E-07 0.859E-04 0.00 11.6 T 11 -156.1706530 -0.165894E-07 0.647E-04 0.00 15.4 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.046 sec * total energy : -154.0840589 Eh change -0.6291623E-03 Eh gradient norm : 0.0063911 Eh/α predicted -0.5687560E-03 ( -9.60%) displ. norm : 0.4822327 α lambda -0.6960582E-03 maximum displ.: 0.2531389 α in ANC's #4, #9, #3, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -156.1727284 -0.156173E+03 0.853E-02 0.02 0.0 T 2 -156.1443386 0.283898E-01 0.395E-01 0.12 1.0 T 3 -156.1702744 -0.259358E-01 0.145E-01 0.02 1.0 T 4 -156.1727542 -0.247972E-02 0.709E-02 0.00 1.0 T 5 -156.1731400 -0.385812E-03 0.625E-02 0.00 1.0 T 6 -156.1731280 0.119879E-04 0.390E-02 0.01 1.0 T 7 -156.1733921 -0.264077E-03 0.848E-03 0.00 1.2 T 8 -156.1733923 -0.228080E-06 0.291E-03 0.00 3.4 T 9 -156.1733935 -0.120237E-05 0.973E-04 0.00 10.2 T 10 -156.1733935 -0.233615E-07 0.890E-04 0.00 11.2 T 11 -156.1733935 0.257253E-07 0.606E-04 0.00 16.4 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.045 sec * total energy : -154.0845598 Eh change -0.5009064E-03 Eh gradient norm : 0.0071212 Eh/α predicted -0.4289648E-03 ( -14.36%) displ. norm : 0.4612814 α lambda -0.5509046E-03 maximum displ.: 0.2510352 α in ANC's #4, #9, #3, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -156.1706029 -0.156171E+03 0.710E-02 0.01 0.0 T 2 -156.1528987 0.177042E-01 0.315E-01 0.07 1.0 T 3 -156.1683021 -0.154034E-01 0.130E-01 0.03 1.0 T 4 -156.1698000 -0.149788E-02 0.880E-02 0.00 1.0 T 5 -156.1703336 -0.533626E-03 0.700E-02 0.01 1.0 T 6 -156.1708026 -0.469015E-03 0.297E-02 0.01 1.0 T 7 -156.1709201 -0.117505E-03 0.986E-03 0.00 1.0 T 8 -156.1709289 -0.877264E-05 0.174E-03 0.00 5.7 T 9 -156.1709290 -0.146541E-06 0.104E-03 0.00 9.6 T 10 -156.1709290 -0.209909E-07 0.693E-04 0.00 14.4 T 11 -156.1709290 -0.681939E-08 0.503E-04 0.00 19.8 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.046 sec * total energy : -154.0849969 Eh change -0.4370362E-03 Eh gradient norm : 0.0064328 Eh/α predicted -0.3340684E-03 ( -23.56%) displ. norm : 0.4816897 α lambda -0.5737034E-03 maximum displ.: 0.2642862 α in ANC's #4, #3, #9, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -156.1719709 -0.156172E+03 0.827E-02 0.02 0.0 T 2 -156.1388730 0.330979E-01 0.423E-01 0.15 1.0 T 3 -156.1715612 -0.326881E-01 0.943E-02 0.01 1.0 T 4 -156.1717449 -0.183754E-03 0.828E-02 0.00 1.0 T 5 -156.1724935 -0.748534E-03 0.564E-02 0.01 1.0 T 6 -156.1724544 0.390760E-04 0.388E-02 0.01 1.0 T 7 -156.1727353 -0.280872E-03 0.576E-03 0.00 1.7 T 8 -156.1727331 0.210470E-05 0.432E-03 0.00 2.3 T 9 -156.1727363 -0.315267E-05 0.870E-04 0.00 11.4 T 10 -156.1727363 -0.827328E-08 0.818E-04 0.00 12.2 T 11 -156.1727363 0.166316E-07 0.564E-04 0.00 17.6 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.045 sec * total energy : -154.0854370 Eh change -0.4401699E-03 Eh gradient norm : 0.0074280 Eh/α predicted -0.3534097E-03 ( -19.71%) displ. norm : 0.4922869 α lambda -0.4708715E-03 maximum displ.: 0.2705864 α in ANC's #4, #3, #8, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -156.1716524 -0.156172E+03 0.767E-02 0.01 0.0 T 2 -156.1460479 0.256046E-01 0.372E-01 0.11 1.0 T 3 -156.1710910 -0.250432E-01 0.853E-02 0.02 1.0 T 4 -156.1716779 -0.586917E-03 0.583E-02 0.01 1.0 T 5 -156.1694935 0.218447E-02 0.128E-01 0.01 1.0 T 6 -156.1719468 -0.245331E-02 0.239E-02 0.00 1.0 T 7 -156.1720238 -0.770544E-04 0.635E-03 0.00 1.6 T 8 -156.1720239 -0.891615E-07 0.170E-03 0.00 5.8 T 9 -156.1720240 -0.117245E-06 0.111E-03 0.00 9.0 T 10 -156.1720241 -0.875537E-07 0.695E-04 0.00 14.3 T 11 -156.1720241 -0.145670E-08 0.326E-04 0.00 30.6 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.045 sec * total energy : -154.0857927 Eh change -0.3556271E-03 Eh gradient norm : 0.0070463 Eh/α predicted -0.2924954E-03 ( -17.75%) displ. norm : 0.4686982 α lambda -0.3865950E-03 maximum displ.: 0.2533067 α in ANC's #4, #3, #5, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -156.1739726 -0.156174E+03 0.739E-02 0.01 0.0 T 2 -156.1449467 0.290259E-01 0.389E-01 0.12 1.0 T 3 -156.1736687 -0.287220E-01 0.751E-02 0.01 1.0 T 4 -156.1719461 0.172258E-02 0.128E-01 0.01 1.0 T 5 -156.1742404 -0.229431E-02 0.539E-02 0.00 1.0 T 6 -156.1744447 -0.204270E-03 0.736E-03 0.00 1.4 T 7 -156.1744462 -0.151328E-05 0.400E-03 0.00 2.5 T 8 -156.1744473 -0.105224E-05 0.188E-03 0.00 5.3 T 9 -156.1744472 0.399020E-07 0.103E-03 0.00 9.6 T 10 -156.1744473 -0.954667E-07 0.729E-04 0.00 13.6 T 11 -156.1744473 0.124402E-09 0.467E-04 0.00 21.3 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.045 sec * total energy : -154.0860858 Eh change -0.2931072E-03 Eh gradient norm : 0.0056409 Eh/α predicted -0.2357644E-03 ( -19.56%) displ. norm : 0.4761551 α lambda -0.3340787E-03 maximum displ.: 0.2567193 α in ANC's #4, #5, #3, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -156.1744136 -0.156174E+03 0.672E-02 0.01 0.0 T 2 -156.1579859 0.164277E-01 0.296E-01 0.07 1.0 T 3 -156.1722542 -0.142683E-01 0.119E-01 0.02 1.0 T 4 -156.1726294 -0.375287E-03 0.115E-01 0.01 1.0 T 5 -156.1742631 -0.163362E-02 0.675E-02 0.00 1.0 T 6 -156.1746042 -0.341184E-03 0.148E-02 0.00 1.0 T 7 -156.1746338 -0.295947E-04 0.594E-03 0.00 1.7 T 8 -156.1746365 -0.266604E-05 0.180E-03 0.00 5.5 T 9 -156.1746367 -0.191722E-06 0.104E-03 0.00 9.6 T 10 -156.1746368 -0.748671E-07 0.734E-04 0.00 13.6 T 11 -156.1746368 -0.182953E-08 0.358E-04 0.00 27.8 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.045 sec * total energy : -154.0863438 Eh change -0.2580063E-03 Eh gradient norm : 0.0050843 Eh/α predicted -0.2049122E-03 ( -20.58%) displ. norm : 0.4509110 α lambda -0.3105346E-03 maximum displ.: 0.2263969 α in ANC's #4, #5, #3, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -156.1766904 -0.156177E+03 0.652E-02 0.00 0.0 T 2 -156.1563593 0.203311E-01 0.324E-01 0.08 1.0 T 3 -156.1745749 -0.182156E-01 0.121E-01 0.02 1.0 T 4 -156.1758031 -0.122820E-02 0.900E-02 0.01 1.0 T 5 -156.1768387 -0.103567E-02 0.484E-02 0.01 1.0 T 6 -156.1769485 -0.109756E-03 0.158E-02 0.01 1.0 T 7 -156.1769928 -0.442755E-04 0.364E-03 0.01 2.7 T 8 -156.1769936 -0.808515E-06 0.215E-03 0.00 4.6 T 9 -156.1769938 -0.225308E-06 0.781E-04 0.00 12.7 T 10 -156.1769938 -0.952704E-08 0.665E-04 0.00 15.0 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.045 sec * total energy : -154.0865810 Eh change -0.2371737E-03 Eh gradient norm : 0.0052427 Eh/α predicted -0.1868402E-03 ( -21.22%) displ. norm : 0.4702184 α lambda -0.2795625E-03 maximum displ.: 0.2262745 α in ANC's #4, #5, #2, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -156.1756787 -0.156176E+03 0.611E-02 0.01 0.0 T 2 -156.1659161 0.976264E-02 0.228E-01 0.05 1.0 T 3 -156.1737416 -0.782552E-02 0.108E-01 0.01 1.0 T 4 -156.1734202 0.321437E-03 0.126E-01 0.01 1.0 T 5 -156.1752479 -0.182767E-02 0.757E-02 0.00 1.0 T 6 -156.1757496 -0.501706E-03 0.154E-02 0.01 1.0 T 7 -156.1757902 -0.405918E-04 0.458E-03 0.01 2.2 T 8 -156.1757912 -0.105262E-05 0.182E-03 0.01 5.5 T 9 -156.1757913 -0.120576E-06 0.838E-04 0.01 11.9 T 10 -156.1757914 -0.239947E-07 0.568E-04 0.01 17.5 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.045 sec * total energy : -154.0867995 Eh change -0.2185257E-03 Eh gradient norm : 0.0064472 Eh/α predicted -0.1706934E-03 ( -21.89%) displ. norm : 0.4406396 α lambda -0.2945549E-03 maximum displ.: 0.1826373 α in ANC's #5, #4, #2, ... * RMSD in coord.: 0.7306990 α energy gain -0.3553631E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0073373613514085E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010166 0.010291 0.010330 0.010487 0.010645 0.010706 0.010961 0.010973 0.011268 0.011431 0.011542 Highest eigenvalues 2.125779 2.154736 2.155830 2.203329 2.214699 2.217392 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -156.1769714 -0.156177E+03 0.674E-02 0.01 0.0 T 2 -156.1549183 0.220531E-01 0.337E-01 0.09 1.0 T 3 -156.1759307 -0.210124E-01 0.916E-02 0.02 1.0 T 4 -156.1747594 0.117136E-02 0.127E-01 0.02 1.0 T 5 -156.1769223 -0.216291E-02 0.611E-02 0.00 1.0 T 6 -156.1771973 -0.274984E-03 0.153E-02 0.01 1.0 T 7 -156.1772398 -0.424935E-04 0.393E-03 0.01 2.5 T 8 -156.1772402 -0.405734E-06 0.213E-03 0.01 4.7 T 9 -156.1772404 -0.208686E-06 0.640E-04 0.01 15.5 T 10 -156.1772404 -0.144971E-08 0.595E-04 0.01 16.7 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.046 sec * total energy : -154.0870225 Eh change -0.2229843E-03 Eh gradient norm : 0.0058218 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0910502 α lambda -0.1580513E-03 maximum displ.: 0.0383768 α in ANC's #29, #3, #28, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -156.1772134 -0.156177E+03 0.246E-02 0.01 0.0 T 2 -156.1764733 0.740140E-03 0.705E-02 0.01 1.0 T 3 -156.1763067 0.166605E-03 0.694E-02 0.02 1.0 T 4 -156.1771605 -0.853848E-03 0.211E-02 0.01 1.0 T 5 -156.1767201 0.440395E-03 0.557E-02 0.01 1.0 T 6 -156.1772202 -0.500107E-03 0.450E-03 0.01 2.2 T 7 -156.1772217 -0.143820E-05 0.207E-03 0.01 4.8 T 8 -156.1772217 -0.664457E-08 0.635E-04 0.01 15.7 T 9 -156.1772217 -0.284254E-07 0.348E-04 0.01 28.6 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.045 sec * total energy : -154.0871631 Eh change -0.1406286E-03 Eh gradient norm : 0.0030272 Eh/α predicted -0.8240182E-04 ( -41.40%) displ. norm : 0.3235893 α lambda -0.4039959E-03 maximum displ.: 0.1373409 α in ANC's #3, #29, #28, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -156.1758666 -0.156176E+03 0.740E-02 0.01 0.0 T 2 -156.1725628 0.330379E-02 0.162E-01 0.02 1.0 T 3 -156.1695052 0.305763E-02 0.183E-01 0.02 1.0 T 4 -156.1753739 -0.586871E-02 0.652E-02 0.01 1.0 T 5 -156.1756321 -0.258220E-03 0.406E-02 0.01 1.0 T 6 -156.1755988 0.333804E-04 0.450E-02 0.01 1.0 T 7 -156.1759098 -0.311014E-03 0.774E-03 0.01 1.3 T 8 -156.1759147 -0.493168E-05 0.198E-03 0.01 5.0 T 9 -156.1759149 -0.203179E-06 0.836E-04 0.01 11.9 T 10 -156.1759149 0.299151E-07 0.763E-04 0.01 13.0 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.045 sec * total energy : -154.0874307 Eh change -0.2676461E-03 Eh gradient norm : 0.0049768 Eh/α predicted -0.2231705E-03 ( -16.62%) displ. norm : 0.2543648 α lambda -0.1843988E-03 maximum displ.: 0.1235897 α in ANC's #3, #6, #10, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -156.1754022 -0.156175E+03 0.502E-02 0.01 0.0 T 2 -156.1749593 0.442974E-03 0.739E-02 0.01 1.0 T 3 -156.1723025 0.265674E-02 0.127E-01 0.02 1.0 T 4 -156.1748209 -0.251844E-02 0.625E-02 0.01 1.0 T 5 -156.1753050 -0.484087E-03 0.261E-02 0.01 1.0 T 6 -156.1752831 0.219407E-04 0.289E-02 0.01 1.0 T 7 -156.1754115 -0.128409E-03 0.474E-03 0.01 2.1 T 8 -156.1754132 -0.174142E-05 0.158E-03 0.01 6.3 T 9 -156.1754135 -0.221687E-06 0.732E-04 0.01 13.6 T 10 -156.1754135 0.170851E-07 0.678E-04 0.01 14.7 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.046 sec * total energy : -154.0875867 Eh change -0.1559470E-03 Eh gradient norm : 0.0064144 Eh/α predicted -0.9831480E-04 ( -36.96%) displ. norm : 0.4722867 α lambda -0.3766240E-03 maximum displ.: 0.2345243 α in ANC's #3, #6, #10, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -156.1749649 -0.156175E+03 0.890E-02 0.01 0.0 T 2 -156.1744497 0.515265E-03 0.103E-01 0.01 1.0 T 3 -156.1688447 0.560499E-02 0.184E-01 0.03 1.0 T 4 -156.1712971 -0.245237E-02 0.148E-01 0.02 1.0 T 5 -156.1719302 -0.633195E-03 0.134E-01 0.03 1.0 T 6 -156.1749720 -0.304172E-02 0.137E-02 0.01 1.0 T 7 -156.1749783 -0.632633E-05 0.941E-03 0.01 1.1 T 8 -156.1749874 -0.909619E-05 0.428E-03 0.01 2.3 T 9 -156.1749898 -0.238067E-05 0.155E-03 0.01 6.4 T 10 -156.1749895 0.233020E-06 0.170E-03 0.01 5.9 T 11 -156.1749899 -0.410961E-06 0.538E-04 0.01 18.5 T 12 -156.1749900 -0.324189E-07 0.163E-04 0.01 61.0 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.045 sec * total energy : -154.0879214 Eh change -0.3346550E-03 Eh gradient norm : 0.0062172 Eh/α predicted -0.2303226E-03 ( -31.18%) displ. norm : 0.6803452 α lambda -0.6018009E-03 maximum displ.: 0.3469057 α in ANC's #3, #6, #10, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -156.1732649 -0.156173E+03 0.129E-01 0.01 0.0 T 2 -156.1727500 0.514824E-03 0.137E-01 0.01 1.0 T 3 -156.1665611 0.618897E-02 0.210E-01 0.05 1.0 T 4 -156.1646294 0.193168E-02 0.227E-01 0.03 1.0 T 5 -156.1571326 0.749680E-02 0.305E-01 0.08 1.0 T 6 -156.1732237 -0.160911E-01 0.258E-02 0.01 1.0 T 7 -156.1732997 -0.760693E-04 0.127E-02 0.01 1.0 T 8 -156.1733145 -0.147325E-04 0.529E-03 0.01 1.9 T 9 -156.1733167 -0.223974E-05 0.224E-03 0.01 4.4 T 10 -156.1733166 0.951495E-07 0.208E-03 0.01 4.8 T 11 -156.1733171 -0.452660E-06 0.749E-04 0.01 13.3 T 12 -156.1733171 -0.182727E-07 0.278E-04 0.01 35.7 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.046 sec * total energy : -154.0883822 Eh change -0.4608884E-03 Eh gradient norm : 0.0072813 Eh/α predicted -0.4402179E-03 ( -4.48%) displ. norm : 0.4523104 α lambda -0.5077636E-03 maximum displ.: 0.2404548 α in ANC's #3, #6, #10, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -156.1765688 -0.156177E+03 0.850E-02 0.01 0.0 T 2 -156.1756487 0.920095E-03 0.948E-02 0.02 1.0 T 3 -156.1714285 0.422022E-02 0.178E-01 0.00 1.0 T 4 -156.1731266 -0.169813E-02 0.145E-01 0.04 1.0 T 5 -156.1721327 0.993949E-03 0.154E-01 0.02 1.0 T 6 -156.1765689 -0.443620E-02 0.195E-02 0.01 1.0 T 7 -156.1766015 -0.326374E-04 0.573E-03 0.01 1.7 T 8 -156.1766053 -0.385215E-05 0.284E-03 0.01 3.5 T 9 -156.1766057 -0.375542E-06 0.187E-03 0.01 5.3 T 10 -156.1766058 -0.126551E-06 0.508E-04 0.01 19.6 T 11 -156.1766058 -0.130595E-08 0.326E-04 0.01 30.6 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.045 sec * total energy : -154.0887463 Eh change -0.3640392E-03 Eh gradient norm : 0.0116004 Eh/α predicted -0.3058223E-03 ( -15.99%) displ. norm : 0.5493763 α lambda -0.6466239E-03 maximum displ.: 0.2858706 α in ANC's #3, #6, #2, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -156.1762705 -0.156176E+03 0.108E-01 0.02 0.0 T 2 -156.1762112 0.593192E-04 0.105E-01 0.02 1.0 T 3 -156.1753065 0.904754E-03 0.100E-01 0.00 1.0 T 4 -156.1641748 0.111317E-01 0.252E-01 0.05 1.0 T 5 -156.1760651 -0.118904E-01 0.415E-02 0.02 1.0 T 6 -156.1756497 0.415416E-03 0.647E-02 0.02 1.0 T 7 -156.1762957 -0.645973E-03 0.106E-02 0.02 1.0 T 8 -156.1763130 -0.173227E-04 0.390E-03 0.02 2.5 T 9 -156.1763114 0.157311E-05 0.344E-03 0.01 2.9 T 10 -156.1763129 -0.147088E-05 0.170E-03 0.02 5.8 T 11 -156.1763133 -0.334936E-06 0.105E-03 0.02 9.5 T 12 -156.1763134 -0.135762E-06 0.454E-04 0.02 21.9 T 13 -156.1763134 -0.307330E-07 0.139E-04 0.02 71.5 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.045 sec * total energy : -154.0892590 Eh change -0.5126729E-03 Eh gradient norm : 0.0118263 Eh/α predicted -0.4208915E-03 ( -17.90%) displ. norm : 0.5161230 α lambda -0.9824840E-03 maximum displ.: 0.2428161 α in ANC's #3, #6, #4, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -156.1824382 -0.156182E+03 0.110E-01 0.02 0.0 T 2 -156.1754825 0.695576E-02 0.222E-01 0.01 1.0 T 3 -156.1780121 -0.252958E-02 0.161E-01 0.06 1.0 T 4 -156.1748097 0.320234E-02 0.209E-01 0.03 1.0 T 5 -156.1816032 -0.679344E-02 0.104E-01 0.02 1.0 T 6 -156.1826428 -0.103967E-02 0.313E-02 0.02 1.0 T 7 -156.1827593 -0.116417E-03 0.805E-03 0.02 1.2 T 8 -156.1827617 -0.246379E-05 0.423E-03 0.02 2.4 T 9 -156.1827619 -0.215546E-06 0.268E-03 0.02 3.7 T 10 -156.1827623 -0.350066E-06 0.120E-03 0.02 8.3 T 11 -156.1827624 -0.101853E-06 0.611E-04 0.02 16.3 T 12 -156.1827624 -0.332164E-07 0.249E-04 0.02 39.9 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.045 sec * total energy : -154.0899416 Eh change -0.6826291E-03 Eh gradient norm : 0.0136571 Eh/α predicted -0.6220984E-03 ( -8.87%) displ. norm : 0.6543503 α lambda -0.9561537E-03 maximum displ.: 0.3245519 α in ANC's #3, #6, #2, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -156.1778392 -0.156178E+03 0.129E-01 0.02 0.0 T 2 -156.1767591 0.108007E-02 0.121E-01 0.00 1.0 T 3 -156.1638764 0.128827E-01 0.279E-01 0.08 1.0 T 4 -156.1750400 -0.111636E-01 0.152E-01 0.01 1.0 T 5 -156.1773925 -0.235253E-02 0.563E-02 0.04 1.0 T 6 -156.1773275 0.650824E-04 0.601E-02 0.02 1.0 T 7 -156.1778529 -0.525480E-03 0.198E-02 0.03 1.0 T 8 -156.1779161 -0.631450E-04 0.458E-03 0.02 2.2 T 9 -156.1779161 -0.269987E-07 0.362E-03 0.02 2.7 T 10 -156.1779167 -0.610499E-06 0.169E-03 0.02 5.9 T 11 -156.1779171 -0.359088E-06 0.707E-04 0.02 14.1 T 12 -156.1779171 -0.307574E-08 0.496E-04 0.02 20.0 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.045 sec * total energy : -154.0906757 Eh change -0.7341697E-03 Eh gradient norm : 0.0137562 Eh/α predicted -0.6827799E-03 ( -7.00%) displ. norm : 0.5081611 α lambda -0.1148260E-02 maximum displ.: 0.2489443 α in ANC's #6, #3, #4, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -156.1755477 -0.156176E+03 0.100E-01 0.03 0.0 T 2 -156.1575527 0.179950E-01 0.309E-01 0.07 1.0 T 3 -156.1735334 -0.159807E-01 0.119E-01 0.05 1.0 T 4 -156.1749713 -0.143791E-02 0.990E-02 0.02 1.0 T 5 -156.1739479 0.102340E-02 0.112E-01 0.02 1.0 T 6 -156.1757803 -0.183236E-02 0.202E-02 0.02 1.0 T 7 -156.1758152 -0.349257E-04 0.850E-03 0.02 1.2 T 8 -156.1758179 -0.269904E-05 0.317E-03 0.02 3.1 T 9 -156.1758177 0.214267E-06 0.216E-03 0.02 4.6 T 10 -156.1758180 -0.325449E-06 0.111E-03 0.02 8.9 T 11 -156.1758180 0.288380E-07 0.746E-04 0.02 13.3 T 12 -156.1758180 -0.695174E-07 0.264E-04 0.02 37.7 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.045 sec * total energy : -154.0915121 Eh change -0.8363855E-03 Eh gradient norm : 0.0123017 Eh/α predicted -0.7223854E-03 ( -13.63%) displ. norm : 0.6694271 α lambda -0.1155247E-02 maximum displ.: 0.3260271 α in ANC's #6, #3, #4, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -156.1654680 -0.156165E+03 0.126E-01 0.02 0.0 T 2 -156.1607061 0.476187E-02 0.201E-01 0.06 1.0 T 3 -156.1572283 0.347786E-02 0.215E-01 0.03 1.0 T 4 -156.1551782 0.205008E-02 0.251E-01 0.09 1.0 T 5 -156.1640115 -0.883329E-02 0.139E-01 0.02 1.0 T 6 -156.1655337 -0.152220E-02 0.296E-02 0.02 1.0 T 7 -156.1656107 -0.769801E-04 0.123E-02 0.02 1.0 T 8 -156.1656184 -0.774465E-05 0.542E-03 0.02 1.8 T 9 -156.1656205 -0.208868E-05 0.324E-03 0.02 3.1 T 10 -156.1656206 -0.840746E-07 0.173E-03 0.02 5.7 T 11 -156.1656208 -0.165889E-06 0.793E-04 0.02 12.5 T 12 -156.1656208 -0.187052E-07 0.416E-04 0.02 23.9 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.045 sec * total energy : -154.0920631 Eh change -0.5509923E-03 Eh gradient norm : 0.0197106 Eh/α predicted -0.8364746E-03 ( 51.81%) displ. norm : 0.4362477 α lambda -0.1678282E-02 maximum displ.: 0.2074362 α in ANC's #10, #6, #29, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -156.1799229 -0.156180E+03 0.903E-02 0.04 0.0 T 2 -156.1553619 0.245610E-01 0.367E-01 0.10 1.0 T 3 -156.1785526 -0.231907E-01 0.116E-01 0.05 1.0 T 4 -156.1793319 -0.779298E-03 0.880E-02 0.02 1.0 T 5 -156.1794278 -0.959099E-04 0.843E-02 0.01 1.0 T 6 -156.1803525 -0.924675E-03 0.187E-02 0.02 1.0 T 7 -156.1803869 -0.343349E-04 0.907E-03 0.02 1.1 T 8 -156.1803881 -0.127036E-05 0.315E-03 0.02 3.2 T 9 -156.1803888 -0.660506E-06 0.181E-03 0.02 5.5 T 10 -156.1803888 0.194501E-07 0.154E-03 0.02 6.5 T 11 -156.1803888 -0.347926E-07 0.677E-04 0.02 14.7 T 12 -156.1803889 -0.512838E-07 0.307E-04 0.02 32.4 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.045 sec * total energy : -154.0926171 Eh change -0.5540113E-03 Eh gradient norm : 0.0165800 Eh/α predicted -0.9988447E-03 ( 80.29%) displ. norm : 0.4684930 α lambda -0.1088300E-02 maximum displ.: 0.2250882 α in ANC's #6, #3, #4, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -156.1781965 -0.156178E+03 0.976E-02 0.02 0.0 T 2 -156.1781074 0.890551E-04 0.930E-02 0.02 1.0 T 3 -156.1769156 0.119185E-02 0.103E-01 0.05 1.0 T 4 -156.1657551 0.111605E-01 0.251E-01 0.05 1.0 T 5 -156.1781007 -0.123456E-01 0.392E-02 0.03 1.0 T 6 -156.1780869 0.137861E-04 0.323E-02 0.02 1.0 T 7 -156.1782370 -0.150103E-03 0.106E-02 0.02 1.0 T 8 -156.1782477 -0.107193E-04 0.315E-03 0.02 3.2 T 9 -156.1782473 0.358205E-06 0.273E-03 0.02 3.6 T 10 -156.1782476 -0.247265E-06 0.140E-03 0.02 7.1 T 11 -156.1782478 -0.216412E-06 0.494E-04 0.02 20.1 T 12 -156.1782478 -0.858356E-08 0.233E-04 0.02 42.7 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.045 sec * total energy : -154.0932330 Eh change -0.6158520E-03 Eh gradient norm : 0.0135953 Eh/α predicted -0.6635873E-03 ( 7.75%) displ. norm : 0.3252922 α lambda -0.5663653E-03 maximum displ.: 0.1392895 α in ANC's #6, #4, #3, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -156.1769120 -0.156177E+03 0.606E-02 0.03 0.0 T 2 -156.1740298 0.288228E-02 0.129E-01 0.01 1.0 T 3 -156.1746479 -0.618139E-03 0.111E-01 0.06 1.0 T 4 -156.1762883 -0.164040E-02 0.760E-02 0.02 1.0 T 5 -156.1766995 -0.411169E-03 0.477E-02 0.02 1.0 T 6 -156.1769554 -0.255936E-03 0.133E-02 0.02 1.0 T 7 -156.1769704 -0.150376E-04 0.381E-03 0.02 2.6 T 8 -156.1769704 0.404542E-07 0.232E-03 0.02 4.3 T 9 -156.1769710 -0.622443E-06 0.117E-03 0.02 8.5 T 10 -156.1769711 -0.711566E-07 0.454E-04 0.02 21.9 T 11 -156.1769711 -0.538770E-08 0.193E-04 0.02 51.5 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.045 sec * total energy : -154.0936394 Eh change -0.4064368E-03 Eh gradient norm : 0.0091689 Eh/α predicted -0.3131495E-03 ( -22.95%) displ. norm : 0.4958673 α lambda -0.6258551E-03 maximum displ.: 0.2180022 α in ANC's #6, #4, #3, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -156.1786366 -0.156179E+03 0.705E-02 0.03 0.0 T 2 -156.1765607 0.207593E-02 0.117E-01 0.01 1.0 T 3 -156.1751925 0.136822E-02 0.135E-01 0.07 1.0 T 4 -156.1775304 -0.233795E-02 0.902E-02 0.01 1.0 T 5 -156.1783754 -0.844982E-03 0.493E-02 0.02 1.0 T 6 -156.1786868 -0.311440E-03 0.126E-02 0.02 1.0 T 7 -156.1786946 -0.778652E-05 0.402E-03 0.02 2.5 T 8 -156.1786948 -0.202570E-06 0.180E-03 0.02 5.5 T 9 -156.1786950 -0.184093E-06 0.858E-04 0.02 11.6 T 10 -156.1786950 -0.695209E-08 0.557E-04 0.02 17.9 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.045 sec * total energy : -154.0941200 Eh change -0.4805850E-03 Eh gradient norm : 0.0077671 Eh/α predicted -0.3898730E-03 ( -18.88%) displ. norm : 0.5652765 α lambda -0.6127128E-03 maximum displ.: 0.2352638 α in ANC's #4, #6, #1, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -156.1808523 -0.156181E+03 0.798E-02 0.03 0.0 T 2 -156.1778207 0.303165E-02 0.138E-01 0.01 1.0 T 3 -156.1767387 0.108203E-02 0.148E-01 0.07 1.0 T 4 -156.1804125 -0.367389E-02 0.794E-02 0.01 1.0 T 5 -156.1806801 -0.267596E-03 0.396E-02 0.02 1.0 T 6 -156.1808852 -0.205091E-03 0.127E-02 0.02 1.0 T 7 -156.1809015 -0.162249E-04 0.481E-03 0.02 2.1 T 8 -156.1809027 -0.120252E-05 0.257E-03 0.02 3.9 T 9 -156.1809034 -0.734526E-06 0.131E-03 0.02 7.6 T 10 -156.1809034 0.277271E-08 0.100E-03 0.02 9.9 T 11 -156.1809035 -0.139594E-06 0.360E-04 0.02 27.6 T 12 -156.1809035 -0.790007E-08 0.204E-04 0.02 48.8 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.045 sec * total energy : -154.0945999 Eh change -0.4798924E-03 Eh gradient norm : 0.0096188 Eh/α predicted -0.4042518E-03 ( -15.76%) displ. norm : 0.7004873 α lambda -0.6291938E-03 maximum displ.: 0.3030980 α in ANC's #4, #6, #1, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -156.1793660 -0.156179E+03 0.940E-02 0.03 0.0 T 2 -156.1720639 0.730211E-02 0.203E-01 0.03 1.0 T 3 -156.1758925 -0.382859E-02 0.141E-01 0.07 1.0 T 4 -156.1788196 -0.292719E-02 0.936E-02 0.02 1.0 T 5 -156.1793394 -0.519783E-03 0.355E-02 0.02 1.0 T 6 -156.1794444 -0.104951E-03 0.184E-02 0.03 1.0 T 7 -156.1794856 -0.412467E-04 0.477E-03 0.02 2.1 T 8 -156.1794861 -0.489366E-06 0.237E-03 0.02 4.2 T 9 -156.1794863 -0.211261E-06 0.136E-03 0.02 7.3 T 10 -156.1794864 -0.861612E-07 0.691E-04 0.02 14.4 T 11 -156.1794864 0.208649E-08 0.352E-04 0.02 28.2 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.046 sec * total energy : -154.0951109 Eh change -0.5110067E-03 Eh gradient norm : 0.0070023 Eh/α predicted -0.4689657E-03 ( -8.23%) displ. norm : 0.6000284 α lambda -0.6027349E-03 maximum displ.: 0.2844633 α in ANC's #4, #1, #6, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -156.1836779 -0.156184E+03 0.789E-02 0.03 0.0 T 2 -156.1703651 0.133128E-01 0.267E-01 0.05 1.0 T 3 -156.1820998 -0.117348E-01 0.103E-01 0.06 1.0 T 4 -156.1837671 -0.166728E-02 0.614E-02 0.02 1.0 T 5 -156.1838479 -0.808137E-04 0.170E-02 0.02 1.0 T 6 -156.1838691 -0.211231E-04 0.805E-03 0.02 1.2 T 7 -156.1838722 -0.317244E-05 0.378E-03 0.02 2.6 T 8 -156.1838736 -0.135903E-05 0.241E-03 0.02 4.1 T 9 -156.1838740 -0.374664E-06 0.104E-03 0.02 9.6 T 10 -156.1838740 -0.544522E-07 0.639E-04 0.02 15.6 T 11 -156.1838740 -0.616114E-08 0.299E-04 0.02 33.2 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.045 sec * total energy : -154.0955547 Eh change -0.4437878E-03 Eh gradient norm : 0.0068745 Eh/α predicted -0.4098719E-03 ( -7.64%) displ. norm : 0.6757377 α lambda -0.4903806E-03 maximum displ.: 0.3162494 α in ANC's #4, #6, #3, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -156.1762056 -0.156176E+03 0.100E-01 0.03 0.0 T 2 -156.1681736 0.803200E-02 0.209E-01 0.03 1.0 T 3 -156.1708847 -0.271108E-02 0.173E-01 0.09 1.0 T 4 -156.1756754 -0.479070E-02 0.907E-02 0.03 1.0 T 5 -156.1762668 -0.591410E-03 0.262E-02 0.03 1.0 T 6 -156.1763135 -0.467273E-04 0.138E-02 0.03 1.0 T 7 -156.1763301 -0.165599E-04 0.613E-03 0.03 1.6 T 8 -156.1763345 -0.438026E-05 0.324E-03 0.03 3.1 T 9 -156.1763353 -0.858994E-06 0.131E-03 0.03 7.6 T 10 -156.1763354 -0.547429E-07 0.776E-04 0.03 12.8 T 11 -156.1763354 -0.673303E-07 0.270E-04 0.03 36.8 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.046 sec * total energy : -154.0958632 Eh change -0.3085026E-03 Eh gradient norm : 0.0086295 Eh/α predicted -0.3571518E-03 ( 15.77%) displ. norm : 0.4028018 α lambda -0.4121173E-03 maximum displ.: 0.2123986 α in ANC's #4, #1, #8, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -156.1819947 -0.156182E+03 0.553E-02 0.04 0.0 T 2 -156.1648268 0.171679E-01 0.297E-01 0.07 1.0 T 3 -156.1818483 -0.170215E-01 0.541E-02 0.04 1.0 T 4 -156.1822029 -0.354555E-03 0.282E-02 0.02 1.0 T 5 -156.1821897 0.131875E-04 0.228E-02 0.02 1.0 T 6 -156.1822328 -0.431223E-04 0.942E-03 0.02 1.1 T 7 -156.1822460 -0.131980E-04 0.300E-03 0.03 3.3 T 8 -156.1822466 -0.569272E-06 0.130E-03 0.03 7.6 T 9 -156.1822466 0.188852E-07 0.869E-04 0.03 11.4 T 10 -156.1822467 -0.877515E-07 0.479E-04 0.03 20.8 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.046 sec * total energy : -154.0961413 Eh change -0.2781412E-03 Eh gradient norm : 0.0072056 Eh/α predicted -0.2394937E-03 ( -13.89%) displ. norm : 0.4199231 α lambda -0.3673030E-03 maximum displ.: 0.2198570 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -156.1847046 -0.156185E+03 0.490E-02 0.03 0.0 T 2 -156.1826239 0.208071E-02 0.110E-01 0.00 1.0 T 3 -156.1828965 -0.272651E-03 0.986E-02 0.06 1.0 T 4 -156.1846605 -0.176395E-02 0.359E-02 0.03 1.0 T 5 -156.1847269 -0.663972E-04 0.175E-02 0.03 1.0 T 6 -156.1847511 -0.242420E-04 0.560E-03 0.03 1.8 T 7 -156.1847539 -0.277047E-05 0.164E-03 0.03 6.1 T 8 -156.1847539 -0.457992E-07 0.137E-03 0.03 7.3 T 9 -156.1847539 -0.239378E-07 0.594E-04 0.03 16.7 T 10 -156.1847540 -0.314162E-07 0.347E-04 0.03 28.7 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.045 sec * total energy : -154.0964193 Eh change -0.2779196E-03 Eh gradient norm : 0.0069234 Eh/α predicted -0.2160382E-03 ( -22.27%) displ. norm : 0.4798363 α lambda -0.3958120E-03 maximum displ.: 0.2422593 α in ANC's #4, #1, #3, ... * RMSD in coord.: 0.8807179 α energy gain -0.9619774E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0059887988917998E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010194 0.010266 0.010374 0.010416 0.010590 0.010733 0.010958 0.011015 0.011218 0.011464 0.011684 Highest eigenvalues 2.115710 2.154178 2.157324 2.202327 2.217912 2.218068 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -156.1845639 -0.156185E+03 0.599E-02 0.03 0.0 T 2 -156.1790170 0.554683E-02 0.173E-01 0.02 1.0 T 3 -156.1826223 -0.360529E-02 0.106E-01 0.06 1.0 T 4 -156.1845376 -0.191525E-02 0.416E-02 0.03 1.0 T 5 -156.1846462 -0.108602E-03 0.186E-02 0.03 1.0 T 6 -156.1846751 -0.289406E-04 0.659E-03 0.03 1.5 T 7 -156.1846765 -0.133951E-05 0.184E-03 0.03 5.4 T 8 -156.1846766 -0.162194E-06 0.146E-03 0.03 6.8 T 9 -156.1846767 -0.596916E-07 0.561E-04 0.03 17.7 T 10 -156.1846767 -0.138829E-07 0.356E-04 0.03 28.0 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.045 sec * total energy : -154.0967126 Eh change -0.2933731E-03 Eh gradient norm : 0.0063440 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0788335 α lambda -0.1420865E-03 maximum displ.: 0.0319299 α in ANC's #14, #13, #3, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -156.1842157 -0.156184E+03 0.154E-02 0.03 0.0 T 2 -156.1842105 0.518264E-05 0.160E-02 0.03 1.0 T 3 -156.1841460 0.645202E-04 0.210E-02 0.02 1.0 T 4 -156.1840787 0.672683E-04 0.270E-02 0.04 1.0 T 5 -156.1842164 -0.137667E-03 0.232E-03 0.03 4.3 T 6 -156.1842165 -0.127862E-06 0.143E-03 0.03 7.0 T 7 -156.1842166 -0.146483E-07 0.518E-04 0.03 19.2 T 8 -156.1842166 -0.735184E-09 0.405E-04 0.03 24.6 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.045 sec * total energy : -154.0968316 Eh change -0.1189521E-03 Eh gradient norm : 0.0031494 Eh/α predicted -0.7325039E-04 ( -38.42%) displ. norm : 0.2125311 α lambda -0.2375827E-03 maximum displ.: 0.0842478 α in ANC's #14, #3, #13, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -156.1834219 -0.156183E+03 0.338E-02 0.03 0.0 T 2 -156.1832811 0.140852E-03 0.389E-02 0.04 1.0 T 3 -156.1819197 0.136131E-02 0.879E-02 0.00 1.0 T 4 -156.1833187 -0.139893E-02 0.326E-02 0.04 1.0 T 5 -156.1834263 -0.107633E-03 0.602E-03 0.03 1.7 T 6 -156.1834278 -0.147734E-05 0.317E-03 0.03 3.1 T 7 -156.1834280 -0.170904E-06 0.119E-03 0.03 8.3 T 8 -156.1834279 0.282043E-07 0.111E-03 0.03 9.0 T 9 -156.1834280 -0.485348E-07 0.325E-04 0.03 30.6 T 10 -156.1834280 0.519208E-08 0.310E-04 0.03 32.1 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.045 sec * total energy : -154.0969770 Eh change -0.1454234E-03 Eh gradient norm : 0.0036416 Eh/α predicted -0.1241590E-03 ( -14.62%) displ. norm : 0.1251843 α lambda -0.6774713E-04 maximum displ.: 0.0596743 α in ANC's #3, #14, #13, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -156.1836066 -0.156184E+03 0.162E-02 0.03 0.0 T 2 -156.1835885 0.180769E-04 0.189E-02 0.03 1.0 T 3 -156.1834690 0.119460E-03 0.274E-02 0.02 1.0 T 4 -156.1834846 -0.155466E-04 0.264E-02 0.04 1.0 T 5 -156.1836060 -0.121399E-03 0.419E-03 0.03 2.4 T 6 -156.1836078 -0.177987E-05 0.207E-03 0.03 4.8 T 7 -156.1836083 -0.517431E-06 0.519E-04 0.03 19.2 T 8 -156.1836083 -0.116742E-07 0.476E-04 0.03 20.9 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.045 sec * total energy : -154.0970314 Eh change -0.5442436E-04 Eh gradient norm : 0.0037898 Eh/α predicted -0.3440497E-04 ( -36.78%) displ. norm : 0.1977184 α lambda -0.1011181E-03 maximum displ.: 0.1063282 α in ANC's #3, #2, #14, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -156.1842810 -0.156184E+03 0.232E-02 0.03 0.0 T 2 -156.1839976 0.283382E-03 0.421E-02 0.02 1.0 T 3 -156.1838152 0.182425E-03 0.497E-02 0.05 1.0 T 4 -156.1842677 -0.452566E-03 0.200E-02 0.03 1.0 T 5 -156.1842855 -0.177204E-04 0.453E-03 0.03 2.2 T 6 -156.1842861 -0.682100E-06 0.311E-03 0.03 3.2 T 7 -156.1842873 -0.111550E-05 0.859E-04 0.03 11.6 T 8 -156.1842873 -0.405496E-07 0.568E-04 0.03 17.5 T 9 -156.1842873 -0.111405E-07 0.416E-04 0.03 23.9 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.045 sec * total energy : -154.0971055 Eh change -0.7402957E-04 Eh gradient norm : 0.0025421 Eh/α predicted -0.5253787E-04 ( -29.03%) displ. norm : 0.1669578 α lambda -0.6310245E-04 maximum displ.: 0.1022504 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -156.1847126 -0.156185E+03 0.195E-02 0.03 0.0 T 2 -156.1839612 0.751389E-03 0.629E-02 0.01 1.0 T 3 -156.1845365 -0.575309E-03 0.326E-02 0.04 1.0 T 4 -156.1847146 -0.178076E-03 0.141E-02 0.03 1.0 T 5 -156.1847213 -0.669988E-05 0.610E-03 0.03 1.6 T 6 -156.1847238 -0.247536E-05 0.273E-03 0.03 3.6 T 7 -156.1847247 -0.945170E-06 0.867E-04 0.03 11.5 T 8 -156.1847247 -0.108022E-07 0.594E-04 0.03 16.8 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.047 sec * total energy : -154.0971527 Eh change -0.4720383E-04 Eh gradient norm : 0.0020128 Eh/α predicted -0.3243600E-04 ( -31.29%) displ. norm : 0.1319726 α lambda -0.4399039E-04 maximum displ.: 0.0870794 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -156.1848948 -0.156185E+03 0.166E-02 0.03 0.0 T 2 -156.1835574 0.133740E-02 0.824E-02 0.01 1.0 T 3 -156.1848488 -0.129146E-02 0.201E-02 0.04 1.0 T 4 -156.1849112 -0.623652E-04 0.946E-03 0.03 1.1 T 5 -156.1849095 0.165757E-05 0.456E-03 0.03 2.2 T 6 -156.1849113 -0.176282E-05 0.210E-03 0.03 4.7 T 7 -156.1849117 -0.445745E-06 0.737E-04 0.03 13.5 T 8 -156.1849118 -0.333854E-07 0.429E-04 0.03 23.2 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.044 sec * total energy : -154.0971887 Eh change -0.3604321E-04 Eh gradient norm : 0.0019535 Eh/α predicted -0.2237872E-04 ( -37.91%) displ. norm : 0.2019718 α lambda -0.4529980E-04 maximum displ.: 0.1351323 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -156.1848675 -0.156185E+03 0.237E-02 0.03 0.0 T 2 -156.1824444 0.242308E-02 0.111E-01 0.00 1.0 T 3 -156.1847528 -0.230842E-02 0.299E-02 0.04 1.0 T 4 -156.1848974 -0.144534E-03 0.137E-02 0.03 1.0 T 5 -156.1848911 0.630444E-05 0.764E-03 0.03 1.3 T 6 -156.1848974 -0.629673E-05 0.375E-03 0.03 2.7 T 7 -156.1848988 -0.146493E-05 0.988E-04 0.03 10.1 T 8 -156.1848989 -0.679766E-07 0.650E-04 0.03 15.3 T 9 -156.1848989 -0.322505E-07 0.213E-04 0.03 46.8 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.045 sec * total energy : -154.0972404 Eh change -0.5173289E-04 Eh gradient norm : 0.0024135 Eh/α predicted -0.2306115E-04 ( -55.42%) displ. norm : 0.1275252 α lambda -0.3849123E-04 maximum displ.: 0.0852272 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -156.1846875 -0.156185E+03 0.116E-02 0.03 0.0 T 2 -156.1845999 0.875679E-04 0.233E-02 0.02 1.0 T 3 -156.1845744 0.255527E-04 0.242E-02 0.04 1.0 T 4 -156.1846826 -0.108266E-03 0.999E-03 0.03 1.0 T 5 -156.1846867 -0.411305E-05 0.376E-03 0.03 2.6 T 6 -156.1846889 -0.215635E-05 0.172E-03 0.03 5.8 T 7 -156.1846893 -0.400545E-06 0.399E-04 0.03 25.0 T 8 -156.1846893 -0.959486E-08 0.293E-04 0.03 33.9 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.046 sec * total energy : -154.0972751 Eh change -0.3461034E-04 Eh gradient norm : 0.0022238 Eh/α predicted -0.1956149E-04 ( -43.48%) displ. norm : 0.2128426 α lambda -0.6465154E-04 maximum displ.: 0.1383332 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -156.1844570 -0.156184E+03 0.187E-02 0.03 0.0 T 2 -156.1844571 -0.101746E-06 0.127E-02 0.03 1.0 T 3 -156.1844395 0.176746E-04 0.185E-02 0.03 1.0 T 4 -156.1842072 0.232312E-03 0.348E-02 0.02 1.0 T 5 -156.1844577 -0.250593E-03 0.313E-03 0.03 3.2 T 6 -156.1844579 -0.200836E-06 0.188E-03 0.03 5.3 T 7 -156.1844583 -0.356967E-06 0.607E-04 0.03 16.4 T 8 -156.1844583 -0.190352E-07 0.362E-04 0.03 27.5 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.045 sec * total energy : -154.0973301 Eh change -0.5502380E-04 Eh gradient norm : 0.0019086 Eh/α predicted -0.3379480E-04 ( -38.58%) displ. norm : 0.4062891 α lambda -0.6652551E-04 maximum displ.: 0.2637120 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -156.1836043 -0.156184E+03 0.358E-02 0.03 0.0 T 2 -156.1832880 0.316268E-03 0.454E-02 0.04 1.0 T 3 -156.1817970 0.149107E-02 0.956E-02 0.00 1.0 T 4 -156.1835956 -0.179862E-02 0.283E-02 0.03 1.0 T 5 -156.1836089 -0.133009E-04 0.598E-03 0.03 1.7 T 6 -156.1836120 -0.309240E-05 0.200E-03 0.03 5.0 T 7 -156.1836120 0.102585E-07 0.106E-03 0.03 9.4 T 8 -156.1836121 -0.781974E-07 0.743E-04 0.03 13.4 T 9 -156.1836121 -0.107256E-07 0.408E-04 0.03 24.4 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.045 sec * total energy : -154.0973996 Eh change -0.6947433E-04 Eh gradient norm : 0.0020507 Eh/α predicted -0.3570666E-04 ( -48.60%) displ. norm : 0.1473441 α lambda -0.2813082E-04 maximum displ.: 0.0971267 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -156.1838970 -0.156184E+03 0.130E-02 0.03 0.0 T 2 -156.1837357 0.161283E-03 0.294E-02 0.04 1.0 T 3 -156.1838110 -0.752223E-04 0.220E-02 0.02 1.0 T 4 -156.1838944 -0.834430E-04 0.103E-02 0.03 1.0 T 5 -156.1838990 -0.460701E-05 0.306E-03 0.03 3.3 T 6 -156.1838997 -0.653311E-06 0.127E-03 0.03 7.8 T 7 -156.1838998 -0.155650E-06 0.402E-04 0.03 24.7 T 8 -156.1838998 -0.334461E-08 0.301E-04 0.03 33.0 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.045 sec * total energy : -154.0974245 Eh change -0.2491509E-04 Eh gradient norm : 0.0016243 Eh/α predicted -0.1438006E-04 ( -42.28%) displ. norm : 0.2768858 α lambda -0.3833726E-04 maximum displ.: 0.1805568 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -156.1848690 -0.156185E+03 0.251E-02 0.03 0.0 T 2 -156.1845658 0.303246E-03 0.430E-02 0.04 1.0 T 3 -156.1841963 0.369433E-03 0.589E-02 0.01 1.0 T 4 -156.1848459 -0.649569E-03 0.212E-02 0.03 1.0 T 5 -156.1848698 -0.238849E-04 0.818E-03 0.03 1.2 T 6 -156.1848749 -0.513190E-05 0.368E-03 0.03 2.7 T 7 -156.1848766 -0.169174E-05 0.917E-04 0.03 10.8 T 8 -156.1848766 -0.294817E-07 0.687E-04 0.03 14.5 T 9 -156.1848766 -0.572626E-08 0.272E-04 0.03 36.6 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.045 sec * total energy : -154.0974655 Eh change -0.4107484E-04 Eh gradient norm : 0.0009695 Eh/α predicted -0.1982300E-04 ( -51.74%) displ. norm : 0.1782563 α lambda -0.1489352E-04 maximum displ.: 0.1210053 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -156.1848702 -0.156185E+03 0.156E-02 0.03 0.0 T 2 -156.1848543 0.158707E-04 0.153E-02 0.03 1.0 T 3 -156.1846533 0.201020E-03 0.336E-02 0.02 1.0 T 4 -156.1847840 -0.130665E-03 0.234E-02 0.04 1.0 T 5 -156.1848705 -0.865404E-04 0.474E-03 0.03 2.1 T 6 -156.1848713 -0.838282E-06 0.222E-03 0.03 4.5 T 7 -156.1848719 -0.558780E-06 0.586E-04 0.03 17.0 T 8 -156.1848719 -0.548150E-08 0.418E-04 0.03 23.8 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.045 sec * total energy : -154.0974831 Eh change -0.1753592E-04 Eh gradient norm : 0.0009461 Eh/α predicted -0.7556760E-05 ( -56.91%) displ. norm : 0.1042442 α lambda -0.8874010E-05 maximum displ.: 0.0738496 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -156.1851690 -0.156185E+03 0.103E-02 0.03 0.0 T 2 -156.1851217 0.472418E-04 0.181E-02 0.03 1.0 T 3 -156.1850892 0.325765E-04 0.203E-02 0.04 1.0 T 4 -156.1851568 -0.676512E-04 0.110E-02 0.03 1.0 T 5 -156.1851697 -0.129093E-04 0.263E-03 0.03 3.8 T 6 -156.1851700 -0.232934E-06 0.124E-03 0.03 8.0 T 7 -156.1851700 -0.597741E-07 0.384E-04 0.03 25.9 T 8 -156.1851700 -0.703358E-08 0.239E-04 0.03 41.5 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.045 sec * total energy : -154.0974942 Eh change -0.1107776E-04 Eh gradient norm : 0.0006207 Eh/α predicted -0.4461372E-05 ( -59.73%) displ. norm : 0.0864781 α lambda -0.7362053E-05 maximum displ.: 0.0622663 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -156.1849816 -0.156185E+03 0.101E-02 0.03 0.0 T 2 -156.1849006 0.810570E-04 0.221E-02 0.02 1.0 T 3 -156.1849139 -0.133594E-04 0.190E-02 0.04 1.0 T 4 -156.1849760 -0.620348E-04 0.902E-03 0.03 1.1 T 5 -156.1849829 -0.693989E-05 0.285E-03 0.03 3.5 T 6 -156.1849831 -0.171534E-06 0.137E-03 0.03 7.3 T 7 -156.1849832 -0.110886E-06 0.284E-04 0.03 35.1 T 8 -156.1849832 -0.317596E-08 0.251E-04 0.03 39.7 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.045 sec * total energy : -154.0975030 Eh change -0.8887401E-05 Eh gradient norm : 0.0003658 Eh/α predicted -0.3693502E-05 ( -58.44%) displ. norm : 0.0726440 α lambda -0.5243448E-05 maximum displ.: 0.0523050 α in ANC's #3, #2, #10, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -156.1849996 -0.156185E+03 0.951E-03 0.03 0.0 T 2 -156.1848982 0.101395E-03 0.242E-02 0.02 1.0 T 3 -156.1849525 -0.542470E-04 0.162E-02 0.04 1.0 T 4 -156.1849968 -0.443880E-04 0.803E-03 0.03 1.2 T 5 -156.1850011 -0.426967E-05 0.228E-03 0.03 4.4 T 6 -156.1850012 -0.524923E-07 0.118E-03 0.03 8.5 T 7 -156.1850012 -0.504261E-07 0.251E-04 0.03 39.7 T 8 -156.1850012 -0.130626E-08 0.232E-04 0.03 42.8 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.045 sec * total energy : -154.0975093 Eh change -0.6255389E-05 Eh gradient norm : 0.0004406 Eh/α predicted -0.2628486E-05 ( -57.98%) displ. norm : 0.0621335 α lambda -0.3906377E-05 maximum displ.: 0.0439466 α in ANC's #3, #10, #2, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -156.1849409 -0.156185E+03 0.816E-03 0.03 0.0 T 2 -156.1849227 0.181667E-04 0.120E-02 0.03 1.0 T 3 -156.1848747 0.480221E-04 0.183E-02 0.04 1.0 T 4 -156.1849311 -0.564204E-04 0.937E-03 0.03 1.1 T 5 -156.1849413 -0.102484E-04 0.195E-03 0.03 5.1 T 6 -156.1849413 -0.175230E-07 0.113E-03 0.03 8.8 T 7 -156.1849414 -0.908229E-07 0.210E-04 0.03 47.3 T 8 -156.1849414 -0.911939E-09 0.207E-04 0.03 48.0 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.045 sec * total energy : -154.0975140 Eh change -0.4748829E-05 Eh gradient norm : 0.0004398 Eh/α predicted -0.1957266E-05 ( -58.78%) displ. norm : 0.0625666 α lambda -0.3593172E-05 maximum displ.: 0.0429838 α in ANC's #3, #17, #10, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 60 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0462509 Eh -29.0229 kcal/mol total RMSD : 1.4059943 a0 0.7440 Å total power (kW/mol): -2.0238606 (step) -12.5340 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 9.688 sec optimizer setup ... 0 min, 0.001 sec ( 0.007%) model hessian ... 0 min, 0.322 sec ( 3.320%) ANC generation ... 0 min, 0.022 sec ( 0.232%) coordinate transformation ... 0 min, 0.004 sec ( 0.042%) single point calculation ... 0 min, 9.298 sec ( 95.971%) optimization log ... 0 min, 0.020 sec ( 0.211%) hessian update ... 0 min, 0.003 sec ( 0.036%) rational function ... 0 min, 0.013 sec ( 0.131%) ================ final structure: ================ 101 xtb: 6.5.1 (b24c23e) N -4.29647269615222 0.55286672472002 4.64515206130749 Mo -4.33468293208787 2.44022189944368 4.29608741173862 N -4.99394368118090 3.03248883078011 6.01703593291286 C -4.07932363667686 3.44633253444803 7.06382222114194 C -3.00272277173951 2.35918155929778 7.16530124822539 N -2.51326761635839 2.09661067980894 5.80683496424700 C -2.09681941974829 0.70557111572805 5.63626084771109 C -3.34149663209603 -0.16613140882566 5.46454443530169 C -1.44039903428213 3.02459843038829 5.43733195584555 C -1.67670786373810 3.40683766104274 3.97260012496769 N -3.05333719715455 3.85018698076653 3.85546973675714 H -3.05299690925986 -1.12132741825484 5.00829970632360 H -3.79594854723624 -0.39751099983613 6.44331577364088 H -1.49495215767607 0.64489529991634 4.72454780333814 H -1.48636578657868 0.36072018525297 6.48255509942733 H -0.96446607353886 4.17927179198480 3.65551309518543 H -1.51337327808081 2.52438448689334 3.34255553205230 H -1.51380799355130 3.92701350088291 6.04925382333548 H -0.44859975351885 2.58189184753230 5.58530330735171 H -4.58878920133903 3.55919228770317 8.02551248552757 H -3.62158389101385 4.41100479760771 6.80479105830420 H -3.47272325187840 1.45307720421076 7.55397720538466 H -2.18607893484316 2.65157488814932 7.83614638960242 C -5.14539406450852 -0.32294832018611 3.87069892721671 C -4.44640126397081 -0.89110858265385 2.60612645760348 C -3.30248515437193 -0.00904978490754 2.09896405231252 O -3.72971888542523 1.34902611459143 1.98581560030737 C -3.06369115083911 2.13242565766023 1.06262346291364 C -3.81345661640553 3.02381418590826 0.31026409677561 C -3.16677343348980 3.83836869427134 -0.61459233028182 N -1.87232501409828 3.81743160731310 -0.84990313457942 C -1.11973644865704 2.95654189661373 -0.13760122058750 C 0.27214836216762 2.91896339204440 -0.35634366489367 C 1.04749928842772 2.06257391927749 0.39727083775672 C 0.42697064011565 1.26876264696110 1.35732409577694 N -0.87274284154394 1.26565895242045 1.59096915700276 C -1.66121071778770 2.08147151574294 0.85133781510382 C -3.11780906601793 5.29801793421734 3.80076530390355 C -4.53573169221413 5.86391125950812 3.68509147180919 C -4.97455013723970 6.17302999371696 2.24366561109648 O -5.71438449303808 5.12872862011696 1.64203444472928 C -7.04817839752913 5.03969014058283 1.87924917550885 C -7.77706023178307 5.83999930787600 2.74533889847877 C -9.15793684242064 5.68071800802540 2.80706528762282 N -9.85511047130222 4.83726429911805 2.07705053326401 C -9.17393138432336 4.04539453388653 1.22494944023326 C -9.87903014732345 3.17098164559489 0.37427365960507 C -9.16532619510964 2.35138969313594 -0.47347620116249 C -7.77352144468429 2.39889505170571 -0.44039411830332 N -7.07889693071833 3.22556749813001 0.31698740674260 C -7.75943200111108 4.06772908042847 1.12171083271697 C -6.36640449871986 2.88781141436659 6.44150935239414 C -7.16284314287960 4.20982794683107 6.35665534624068 C -8.61425980231280 3.96462364386628 5.95431412529181 O -8.59321537591393 3.29331134468379 4.70007495975667 C -9.74528525365151 2.74015571090959 4.23358972656953 C -11.01327056457500 3.04219008174332 4.69909583114562 C -12.11079570867518 2.40057234546405 4.13063133724285 N -12.03857534895550 1.49273489000335 3.18415363285776 C -10.81556629438224 1.16603742796674 2.72441518902172 C -10.69483152951267 0.17608535578995 1.72722656646951 C -9.43995741025860 -0.16239280931361 1.27486134899565 C -8.33283675907859 0.48708013571072 1.81957735885991 N -8.39720368890747 1.40944198328535 2.75933216832896 C -9.62004759473147 1.76079783645719 3.21163692924711 H -5.49267344788487 -1.16462255844175 4.48960613066065 H -6.02522220122377 0.25101674282592 3.56512679769266 H -4.02182787642153 -1.87573528130401 2.80744076395235 H -5.19440717872619 -1.00598300242998 1.82072469167999 H -2.98302321977922 -0.36801850554019 1.11260299079018 H -2.43900117861576 -0.06907582616323 2.77060875857216 H -4.88264493219876 3.09567340043034 0.44059968808854 H -3.73966435547306 4.54008037061409 -1.20722759520823 H 0.69285251989512 3.56827283974783 -1.10762791738274 H 2.11546938743380 2.00715800718860 0.25590805898663 H 1.00255965527682 0.59619515573298 1.98059282766708 H -2.51778419365737 5.65698079855898 2.94838618483118 H -2.65295391033806 5.70979504993533 4.71350771166950 H -4.59564829454944 6.78339996185108 4.26853394734501 H -5.22353803572642 5.12382860089378 4.10737135541466 H -4.10166040540045 6.28945332498097 1.59471632635313 H -5.55413086773419 7.10315060401861 2.20598096119415 H -7.30896222773781 6.58527633703312 3.36760839180827 H -9.74427902751672 6.29420619456778 3.48028588771754 H -10.95766550249803 3.15943503500261 0.41343175897364 H -9.66838902006449 1.67429732301781 -1.14647411776054 H -7.18083538886046 1.74487115470295 -1.06911275687970 H -6.41725974505227 2.49422178445714 7.46586765232373 H -6.84090125600626 2.16221093159870 5.77179608054198 H -6.70301923245125 4.83376398800182 5.58879429263259 H -7.14290191849728 4.74862607898392 7.30331104139043 H -9.14970748583868 4.91743335083873 5.86230342310664 H -9.12395631027057 3.33750397588387 6.69685862540855 H -11.17054730054322 3.77526028435060 5.47296733968411 H -13.11108274610555 2.63549107867506 4.47074686705508 H -11.59063344910401 -0.28937417543259 1.34681772352833 H -9.30329335147700 -0.91459045024439 0.51323795232699 H -7.33148379789286 0.24279956654697 1.48516269451520 N -5.88981624266517 2.72683224983559 3.26886140417637 H -6.00301736545688 2.51406033496743 2.28665976676928 H -6.81598412929871 2.98924412578288 3.57932629963616 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9197 N1-C8=1.4493 N1-C24=1.4448 Mo2-N1=1.9197 Mo2-N3=1.9357 Mo2-N6=2.3912 Mo2-C10=2.8467 Mo2-N11=1.9555 Mo2-O27=2.6257 Mo2-N99=1.8857 N3-Mo2=1.9357 N3-C4=1.4504 N3-C52=1.4439 C4-N3=1.4504 C4-C5=1.5334 C4-H20=1.0941 C4-H21=1.0987 C5-C4=1.5334 C5-N6=1.4676 C5-H22=1.0922 C5-H23=1.0966 N6-Mo2=2.3912 N6-C5=1.4676 N6-C7=1.4620 N6-C9=1.4659 C7-N6=1.4620 C7-C8=1.5292 C7-H14=1.0941 C7-H15=1.0990 C8-N1=1.4493 C8-C7=1.5292 C8-H12=1.0972 C8-H13=1.1037 C9-N6=1.4659 C9-C10=1.5321 C9-H18=1.0928 C9-H19=1.0962 C10-Mo2=2.8467 C10-C9=1.5321 C10-N11=1.4510 C10-H16=1.0975 C10-H17=1.0965 N11-Mo2=1.9555 N11-C10=1.4510 N11-C38=1.4503 H12-C8=1.0972 H13-C8=1.1037 H14-C7=1.0941 H15-C7=1.0990 H16-C10=1.0975 H17-C10=1.0965 H18-C9=1.0928 H19-C9=1.0962 H20-C4=1.0941 H21-C4=1.0987 H22-C5=1.0922 H23-C5=1.0966 C24-N1=1.4448 C24-C25=1.5526 C24-H66=1.1009 C24-H67=1.0940 C25-C24=1.5526 C25-C26=1.5309 C25-H68=1.0910 C25-H69=1.0907 C26-C25=1.5309 C26-O27=1.4282 C26-H70=1.0972 C26-H71=1.0956 O27-Mo2=2.6257 O27-C26=1.4282 O27-C28=1.3819 C28-O27=1.3819 C28-C29=1.3866 C28-C37=1.4192 C29-C28=1.3866 C29-C30=1.3918 C29-H72=1.0795 C30-C29=1.3918 C30-N31=1.3158 C30-H73=1.0825 N31-C30=1.3158 N31-C32=1.3472 C32-N31=1.3472 C32-C33=1.4095 C32-C37=1.4272 C33-C32=1.4095 C33-C34=1.3793 C33-H74=1.0784 C34-C33=1.3793 C34-C35=1.3917 C34-H75=1.0787 C35-C34=1.3917 C35-N36=1.3206 C35-H76=1.0826 N36-C35=1.3206 N36-C37=1.3544 C37-C28=1.4192 C37-C32=1.4272 C37-N36=1.3544 C38-N11=1.4503 C38-C39=1.5311 C38-H77=1.1025 C38-H78=1.1040 C39-C38=1.5311 C39-C40=1.5381 C39-H79=1.0906 C39-H80=1.0950 C40-C39=1.5381 C40-O41=1.4142 C40-H81=1.0939 C40-H82=1.0966 O41-C40=1.4142 O41-C42=1.3576 C42-O41=1.3576 C42-C43=1.3863 C42-C51=1.4228 C43-C42=1.3863 C43-C44=1.3914 C43-H83=1.0779 C44-C43=1.3914 C44-N45=1.3154 C44-H84=1.0832 N45-C44=1.3154 N45-C46=1.3480 C46-N45=1.3480 C46-C47=1.4090 C46-C51=1.4184 C47-C46=1.4090 C47-C48=1.3783 C47-H85=1.0794 C48-C47=1.3783 C48-C49=1.3930 C48-H86=1.0791 C49-C48=1.3930 C49-N50=1.3189 C49-H87=1.0837 N50-C49=1.3189 N50-C51=1.3491 C51-C42=1.4228 C51-C46=1.4184 C51-N50=1.3491 C52-N3=1.4439 C52-C53=1.5457 C52-H88=1.0985 C52-H89=1.0955 C53-C52=1.5457 C53-C54=1.5260 C53-H90=1.0910 C53-H91=1.0894 C54-C53=1.5260 C54-O55=1.4228 C54-H92=1.0968 C54-H93=1.0975 O55-C54=1.4228 O55-C56=1.3605 C56-O55=1.3605 C56-C57=1.3841 C56-C65=1.4210 C57-C56=1.3841 C57-C58=1.3926 C57-H94=1.0775 C58-C57=1.3926 C58-N59=1.3135 C58-H95=1.0823 N59-C58=1.3135 N59-C60=1.3468 C60-N59=1.3468 C60-C61=1.4103 C60-C65=1.4214 C61-C60=1.4103 C61-C62=1.3762 C61-H96=1.0788 C62-C61=1.3762 C62-C63=1.3944 C62-H97=1.0791 C63-C62=1.3944 C63-N64=1.3183 C63-H98=1.0836 N64-C63=1.3183 N64-C65=1.3503 C65-C56=1.4210 C65-C60=1.4214 C65-N64=1.3503 H66-C24=1.1009 H67-C24=1.0940 H68-C25=1.0910 H69-C25=1.0907 H70-C26=1.0972 H71-C26=1.0956 H72-C29=1.0795 H73-C30=1.0825 H74-C33=1.0784 H75-C34=1.0787 H76-C35=1.0826 H77-C38=1.1025 H78-C38=1.1040 H79-C39=1.0906 H80-C39=1.0950 H81-C40=1.0939 H82-C40=1.0966 H83-C43=1.0779 H84-C44=1.0832 H85-C47=1.0794 H86-C48=1.0791 H87-C49=1.0837 H88-C52=1.0985 H89-C52=1.0955 H90-C53=1.0910 H91-C53=1.0894 H92-C54=1.0968 H93-C54=1.0975 H94-C57=1.0775 H95-C58=1.0823 H96-C61=1.0788 H97-C62=1.0791 H98-C63=1.0836 N99-Mo2=1.8857 N99-H100=1.0113 N99-H101=1.0115 H100-N99=1.0113 H101-N99=1.0115 C H Rav=1.0908 sigma=0.0080 Rmin=1.0775 Rmax=1.1040 45 C C Rav=1.4408 sigma=0.0636 Rmin=1.3762 Rmax=1.5526 30 N H Rav=1.0114 sigma=0.0001 Rmin=1.0113 Rmax=1.0115 2 N C Rav=1.3849 sigma=0.0612 Rmin=1.3135 Rmax=1.4676 21 O C Rav=1.3942 sigma=0.0289 Rmin=1.3576 Rmax=1.4282 6 Mo C Rav=2.8467 sigma=0.0000 Rmin=2.8467 Rmax=2.8467 1 Mo N Rav=2.0176 sigma=0.1882 Rmin=1.8857 Rmax=2.3912 5 Mo O Rav=2.6257 sigma=0.0000 Rmin=2.6257 Rmax=2.6257 1 selected bond angles (degree) -------------------- C8-N1-Mo2=127.13 C24-N1-Mo2=119.13 C24-N1-C8=112.92 N3-Mo2-N1= 98.39 N6-Mo2-N1= 74.26 N6-Mo2-N3= 75.03 C10-Mo2-N1=109.63 C10-Mo2-N3=108.37 C10-Mo2-N6= 53.80 N11-Mo2-N1=137.46 N11-Mo2-N3=101.71 N11-Mo2-N6= 75.34 N11-Mo2-C10= 28.09 O27-Mo2-N1= 75.33 O27-Mo2-N3=171.07 O27-Mo2-N6=108.70 O27-Mo2-C10= 79.98 O27-Mo2-N11= 87.16 N99-Mo2-N1=105.36 N99-Mo2-N3= 99.03 N99-Mo2-N6=173.82 N99-Mo2-C10=131.03 N99-Mo2-N11=107.94 N99-Mo2-O27= 76.93 C4-N3-Mo2=120.94 C52-N3-Mo2=123.67 C52-N3-C4=114.57 C5-C4-N3=106.75 H20-C4-N3=111.73 H20-C4-C5=109.99 H21-C4-N3=110.07 H21-C4-C5=110.22 H21-C4-H20=108.10 N6-C5-C4=107.44 H22-C5-C4=108.03 H22-C5-N6=108.93 H23-C5-C4=111.98 H23-C5-N6=111.44 H23-C5-H22=108.90 C5-N6-Mo2=107.76 C7-N6-Mo2=106.26 C7-N6-C5=111.91 C9-N6-Mo2=107.89 C9-N6-C5=111.36 C9-N6-C7=111.37 C8-C7-N6=108.88 H14-C7-N6=107.86 H14-C7-C8=108.82 H15-C7-N6=111.53 H15-C7-C8=111.08 H15-C7-H14=108.59 C7-C8-N1=108.48 H12-C8-N1=111.72 H12-C8-C7=109.20 H13-C8-N1=109.52 H13-C8-C7=110.80 H13-C8-H12=107.13 C10-C9-N6=106.62 H18-C9-N6=109.42 H18-C9-C10=108.60 H19-C9-N6=111.87 H19-C9-C10=111.68 H19-C9-H18=108.58 C9-C10-Mo2= 87.17 N11-C10-Mo2= 39.38 N11-C10-C9=107.44 H16-C10-Mo2=151.37 H16-C10-C9=110.59 H16-C10-N11=112.17 H17-C10-Mo2= 86.05 H17-C10-C9=109.00 H17-C10-N11=109.93 H17-C10-H16=107.68 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=285.78 N3-Mo2-N1-C24=116.89 N6-Mo2-N1-C8=357.55 N6-Mo2-N1-C24=188.66 C10-Mo2-N1-C8= 38.79 C10-Mo2-N1-C24=229.90 N11-Mo2-N1-C8= 43.43 N11-Mo2-N1-C24=234.54 O27-Mo2-N1-C8=112.27 O27-Mo2-N1-C24=303.38 N99-Mo2-N1-C8=183.95 N99-Mo2-N1-C24= 15.06 C4-N3-Mo2-N1= 94.17 C4-N3-Mo2-N6= 23.03 C4-N3-Mo2-C10=340.17 C4-N3-Mo2-N11=311.88 C4-N3-Mo2-O27=138.94 C4-N3-Mo2-N99=201.30 C52-N3-Mo2-N1=285.06 C52-N3-Mo2-N6=213.93 C52-N3-Mo2-C10=171.06 C52-N3-Mo2-N11=142.77 C52-N3-Mo2-O27=329.83 C52-N3-Mo2-N99= 32.19 C5-C4-N3-Mo2=311.61 C5-C4-N3-C52=121.66 H20-C4-N3-Mo2=191.33 H20-C4-N3-C52= 1.37 H21-C4-N3-Mo2= 71.23 H21-C4-N3-C52=241.27 N6-C5-C4-N3= 49.34 N6-C5-C4-H20=170.73 N6-C5-C4-H21=289.83 H22-C5-C4-N3=291.96 H22-C5-C4-H20= 53.35 H22-C5-C4-H21=172.44 H23-C5-C4-N3=172.03 H23-C5-C4-H20=293.42 H23-C5-C4-H21= 52.52 C5-N6-Mo2-N1=263.93 C5-N6-Mo2-N3= 7.36 C5-N6-Mo2-C10=134.22 C5-N6-Mo2-N11=114.04 C5-N6-Mo2-O27=195.84 C5-N6-Mo2-N99=351.25 C7-N6-Mo2-N1= 24.03 C7-N6-Mo2-N3=127.47 C7-N6-Mo2-C10=254.33 C7-N6-Mo2-N11=234.15 C7-N6-Mo2-O27=315.94 C7-N6-Mo2-N99=111.36 C9-N6-Mo2-N1=143.58 C9-N6-Mo2-N3=247.01 C9-N6-Mo2-C10= 13.88 C9-N6-Mo2-N11=353.69 C9-N6-Mo2-O27= 75.49 C9-N6-Mo2-N99=230.90 Mo2-N6-C5-C4=327.93 Mo2-N6-C5-H22= 84.73 Mo2-N6-C5-H23=204.91 C7-N6-C5-C4=211.46 C7-N6-C5-H22=328.26 C7-N6-C5-H23= 88.44 C9-N6-C5-C4= 86.08 C9-N6-C5-H22=202.87 C9-N6-C5-H23=323.05 C8-C7-N6-Mo2=320.37 C8-C7-N6-C5= 77.75 C8-C7-N6-C9=203.12 H14-C7-N6-Mo2= 78.30 H14-C7-N6-C5=195.67 H14-C7-N6-C9=321.05 H15-C7-N6-Mo2=197.44 H15-C7-N6-C5=314.82 H15-C7-N6-C9= 80.20 C7-C8-N1-Mo2=341.06 C7-C8-N1-C24=150.53 H12-C8-N1-Mo2=220.63 H12-C8-N1-C24= 30.10 H13-C8-N1-Mo2=102.10 H13-C8-N1-C24=271.57 N1-C8-C7-N6= 39.11 N1-C8-C7-H14=281.79 N1-C8-C7-H15=162.30 H12-C8-C7-N6=161.09 H12-C8-C7-H14= 43.77 H12-C8-C7-H15=284.28 H13-C8-C7-N6=278.86 H13-C8-C7-H14=161.54 H13-C8-C7-H15= 42.05 C10-C9-N6-Mo2=337.96 C10-C9-N6-C5=219.90 C10-C9-N6-C7= 94.21 H18-C9-N6-Mo2= 95.23 H18-C9-N6-C5=337.17 H18-C9-N6-C7=211.48 H19-C9-N6-Mo2=215.60 H19-C9-N6-C5= 97.54 H19-C9-N6-C7=331.85 Mo2-C10-C9-N6= 17.48 Mo2-C10-C9-H18=259.67 Mo2-C10-C9-H19=139.96 N11-C10-C9-N6= 51.72 N11-C10-C9-H18=293.91 N11-C10-C9-H19=174.20 H16-C10-C9-N6=174.44 H16-C10-C9-H18= 56.63 H16-C10-C9-H19=296.92 H17-C10-C9-N6=292.64 H17-C10-C9-H18=174.83 H17-C10-C9-H19= 55.12 CMA Distance (Angstroems) --------------------------- R(CMA): 0.2789 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 269 : : # atomic orbitals 268 : : # shells 156 : : # electrons 282 : : 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 -156.1849414 -0.156185E+03 0.700E-05 0.03 0.0 T 2 -156.1849414 0.832907E-08 0.221E-04 0.03 45.0 T 3 -156.1849414 -0.284726E-08 0.172E-04 0.03 57.8 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7378695 -20.0785 ... ... ... ... 136 2.0000 -0.3689313 -10.0391 137 2.0000 -0.3668114 -9.9814 138 2.0000 -0.3642598 -9.9120 139 2.0000 -0.3634350 -9.8896 140 2.0000 -0.3630765 -9.8798 141 1.0000 -0.3093892 -8.4189 142 0.6447 -0.2915241 -7.9328 (HOMO) 143 0.3551 -0.2903914 -7.9020 (LUMO) 144 0.0002 -0.2827258 -7.6934 145 -0.2607755 -7.0961 146 -0.2462873 -6.7018 147 -0.2462729 -6.7014 ... ... ... 268 2.0433441 55.6022 ------------------------------------------------------------- HL-Gap 0.0011327 Eh 0.0308 eV Fermi-level -0.3134440 Eh -8.5292 eV transition dipole moment (au) for excitation: 141 142 X Y Z 0.4528 -0.1194 0.3139 total (au/Debye): 0.564 1.433 dE (eV) : 0.486 oscillator strength : 0.53526E-02 SCC (total) 0 d, 0 h, 0 min, 0.124 sec SCC setup ... 0 min, 0.002 sec ( 1.452%) Dispersion ... 0 min, 0.001 sec ( 1.055%) classical contributions ... 0 min, 0.000 sec ( 0.154%) integral evaluation ... 0 min, 0.010 sec ( 8.041%) iterations ... 0 min, 0.028 sec ( 22.610%) molecular gradient ... 0 min, 0.045 sec ( 36.743%) printout ... 0 min, 0.037 sec ( 29.927%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -154.097514045069 Eh :: :: total w/o Gsasa/hb -154.057823678522 Eh :: :: gradient norm 0.000442664428 Eh/a0 :: :: HOMO-LUMO gap 0.030822225864 eV :: ::.................................................:: :: SCC energy -156.184941436103 Eh :: :: -> isotropic ES 0.216031164995 Eh :: :: -> anisotropic ES 0.012860980462 Eh :: :: -> anisotropic XC 0.093117590079 Eh :: :: -> dispersion -0.167102042042 Eh :: :: -> Gsolv -0.087342790000 Eh :: :: -> Gelec -0.047652423453 Eh :: :: -> Gsasa -0.044214246418 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.076173649371 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000013 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00044 estimated CPU time 34.17 min estimated wall time 4.27 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 11.81 25.30 29.90 32.56 36.35 42.17 eigval : 46.70 47.96 54.55 61.13 66.66 74.61 eigval : 80.66 82.21 86.26 94.29 97.77 103.50 eigval : 105.38 109.87 120.29 135.38 145.40 152.52 eigval : 158.11 164.07 169.54 173.89 177.31 180.47 eigval : 185.43 195.20 201.93 203.91 211.75 219.65 eigval : 225.01 233.78 237.84 248.38 250.15 252.78 eigval : 271.55 276.37 280.10 295.57 301.24 310.23 eigval : 327.95 356.80 365.66 383.15 384.82 386.73 eigval : 387.42 392.01 394.42 412.96 420.85 435.75 eigval : 439.28 441.74 443.50 445.43 447.83 456.21 eigval : 460.89 465.99 471.71 487.71 493.27 508.04 eigval : 515.58 517.95 527.25 533.38 543.44 545.13 eigval : 551.36 555.69 566.14 569.49 578.27 580.28 eigval : 587.19 599.87 602.07 605.65 609.84 623.66 eigval : 633.67 638.88 717.09 721.56 730.10 733.00 eigval : 734.17 752.18 771.57 774.15 776.63 778.23 eigval : 783.59 787.55 791.61 808.02 809.08 810.45 eigval : 810.58 811.85 819.00 845.73 862.59 869.37 eigval : 873.90 875.94 877.57 878.60 880.25 881.01 eigval : 888.61 892.20 894.80 898.60 900.19 903.00 eigval : 909.38 913.39 920.73 928.87 940.70 949.86 eigval : 962.33 973.47 976.50 991.50 1008.05 1019.61 eigval : 1022.21 1033.35 1043.38 1046.18 1051.61 1059.07 eigval : 1062.24 1064.94 1070.98 1080.27 1083.57 1084.79 eigval : 1087.91 1091.01 1092.35 1094.18 1100.88 1106.07 eigval : 1112.69 1118.09 1118.25 1119.30 1122.65 1126.62 eigval : 1135.33 1137.62 1145.87 1148.71 1154.56 1159.55 eigval : 1172.78 1179.72 1195.23 1200.31 1203.95 1206.58 eigval : 1210.68 1212.80 1216.24 1217.78 1221.08 1225.29 eigval : 1226.33 1230.33 1232.18 1235.11 1238.60 1243.72 eigval : 1246.70 1251.76 1253.73 1257.00 1262.29 1264.68 eigval : 1290.78 1295.01 1298.48 1307.44 1308.52 1311.33 eigval : 1314.47 1317.75 1320.51 1322.16 1323.05 1324.81 eigval : 1325.92 1326.75 1331.62 1334.70 1335.31 1336.67 eigval : 1337.91 1342.71 1346.13 1348.23 1355.15 1362.75 eigval : 1366.67 1370.96 1382.03 1411.30 1418.58 1420.03 eigval : 1429.86 1443.44 1449.38 1450.34 1453.46 1456.43 eigval : 1458.14 1460.88 1461.28 1467.34 1470.28 1471.26 eigval : 1473.78 1474.51 1475.91 1477.06 1479.94 1486.38 eigval : 1487.65 1490.05 1495.63 1510.90 1520.39 1526.58 eigval : 1537.41 1541.91 1549.65 1554.91 2799.02 2816.40 eigval : 2844.86 2858.15 2874.22 2879.03 2888.41 2894.31 eigval : 2902.46 2908.26 2908.98 2910.73 2911.47 2913.13 eigval : 2913.92 2919.48 2923.83 2934.67 2942.43 2944.61 eigval : 2952.92 2954.53 2958.04 2970.09 2978.31 2986.02 eigval : 2986.81 2994.32 2994.86 3003.57 3030.41 3035.43 eigval : 3040.48 3048.89 3051.33 3054.42 3082.70 3083.89 eigval : 3085.98 3089.83 3094.52 3098.52 3101.03 3102.54 eigval : 3107.83 3415.23 3427.86 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7378689 -20.0784 ... ... ... ... 130 2.0000 -0.4016463 -10.9294 131 2.0000 -0.4003351 -10.8937 132 2.0000 -0.3992834 -10.8651 133 2.0000 -0.3976623 -10.8209 134 2.0000 -0.3966834 -10.7943 135 2.0000 -0.3890939 -10.5878 136 2.0000 -0.3689312 -10.0391 137 2.0000 -0.3668117 -9.9815 138 2.0000 -0.3642605 -9.9120 139 2.0000 -0.3634344 -9.8896 140 2.0000 -0.3630768 -9.8798 141 1.0000 -0.3093890 -8.4189 142 0.6450 -0.2915252 -7.9328 (HOMO) 143 0.3548 -0.2903896 -7.9019 (LUMO) 144 0.0002 -0.2827270 -7.6934 145 -0.2607754 -7.0961 146 -0.2462874 -6.7018 147 -0.2462722 -6.7014 148 -0.2459172 -6.6917 149 -0.2274072 -6.1881 150 -0.2209763 -6.0131 151 -0.2182343 -5.9385 152 -0.2168694 -5.9013 153 -0.1683205 -4.5802 ... ... ... 268 2.0433440 55.6022 ------------------------------------------------------------- HL-Gap 0.0011356 Eh 0.0309 eV Fermi-level -0.3134439 Eh -8.5292 eV # Z covCN q C6AA α(0) 1 7 N 2.676 -0.269 26.965 7.712 2 42 Mo 5.024 0.584 358.797 38.959 3 7 N 2.677 -0.251 26.530 7.650 4 6 C 3.849 -0.007 20.677 6.468 5 6 C 3.778 -0.022 20.986 6.527 6 7 N 3.422 -0.122 23.648 7.223 7 6 C 3.784 -0.014 20.835 6.502 8 6 C 3.810 0.006 20.469 6.440 9 6 C 3.779 -0.018 20.928 6.517 10 6 C 3.958 0.005 20.421 6.421 11 7 N 2.675 -0.278 27.173 7.742 12 1 H 0.924 0.057 2.229 2.335 13 1 H 0.923 0.054 2.277 2.360 14 1 H 0.924 0.070 2.081 2.256 15 1 H 0.923 0.069 2.094 2.263 16 1 H 0.924 0.044 2.393 2.419 17 1 H 0.924 0.066 2.125 2.280 18 1 H 0.924 0.077 2.010 2.217 19 1 H 0.924 0.068 2.113 2.273 20 1 H 0.924 0.073 2.055 2.242 21 1 H 0.923 0.063 2.167 2.302 22 1 H 0.924 0.081 1.967 2.193 23 1 H 0.924 0.074 2.037 2.232 24 6 C 3.882 0.007 20.410 6.423 25 6 C 3.797 -0.077 21.975 6.675 26 6 C 3.691 0.077 19.473 6.315 27 8 O 1.932 -0.243 17.992 5.728 28 6 C 2.865 0.126 25.236 8.235 29 6 C 2.908 -0.081 30.022 8.984 30 6 C 2.902 0.056 26.753 8.481 31 7 N 1.839 -0.291 28.382 7.895 32 6 C 2.968 0.076 26.291 8.411 33 6 C 2.927 -0.042 29.037 8.837 34 6 C 2.908 -0.050 29.251 8.868 35 6 C 2.893 0.050 26.869 8.499 36 7 N 1.835 -0.304 28.735 7.944 37 6 C 2.955 0.058 26.690 8.474 38 6 C 3.772 0.016 20.332 6.425 39 6 C 3.798 -0.086 22.148 6.701 40 6 C 3.691 0.067 19.625 6.339 41 8 O 1.704 -0.272 18.510 5.809 42 6 C 2.867 0.137 25.016 8.199 43 6 C 2.908 -0.106 30.689 9.084 44 6 C 2.905 0.057 26.730 8.477 45 7 N 1.838 -0.331 29.437 8.040 46 6 C 2.972 0.097 25.848 8.339 47 6 C 2.927 -0.047 29.159 8.856 48 6 C 2.910 -0.056 29.396 8.890 49 6 C 2.899 0.057 26.728 8.477 50 7 N 1.838 -0.319 29.108 7.995 51 6 C 2.967 0.100 25.792 8.330 52 6 C 3.824 -0.001 20.579 6.455 53 6 C 3.799 -0.080 22.036 6.684 54 6 C 3.691 0.074 19.520 6.323 55 8 O 1.704 -0.301 19.012 5.887 56 6 C 2.867 0.135 25.038 8.202 57 6 C 2.908 -0.095 30.399 9.041 58 6 C 2.905 0.055 26.764 8.483 59 7 N 1.839 -0.296 28.521 7.914 60 6 C 2.972 0.079 26.242 8.403 61 6 C 2.927 -0.044 29.101 8.847 62 6 C 2.909 -0.056 29.397 8.891 63 6 C 2.901 0.059 26.670 8.468 64 7 N 1.836 -0.313 28.967 7.976 65 6 C 2.966 0.087 26.056 8.373 66 1 H 0.923 0.045 2.381 2.413 67 1 H 0.924 0.071 2.079 2.255 68 1 H 0.924 0.067 2.115 2.274 69 1 H 0.924 0.049 2.337 2.391 70 1 H 0.924 0.046 2.372 2.409 71 1 H 0.924 0.069 2.091 2.261 72 1 H 0.926 0.072 2.061 2.245 73 1 H 0.925 0.031 2.566 2.505 74 1 H 0.926 0.048 2.349 2.397 75 1 H 0.926 0.044 2.399 2.422 76 1 H 0.925 0.035 2.522 2.484 77 1 H 0.923 0.039 2.459 2.452 78 1 H 0.923 0.051 2.311 2.377 79 1 H 0.924 0.070 2.085 2.258 80 1 H 0.924 0.085 1.924 2.169 81 1 H 0.924 0.066 2.129 2.282 82 1 H 0.924 0.049 2.329 2.387 83 1 H 0.926 0.042 2.427 2.436 84 1 H 0.925 0.030 2.590 2.516 85 1 H 0.926 0.030 2.587 2.515 86 1 H 0.926 0.036 2.505 2.475 87 1 H 0.925 0.022 2.697 2.568 88 1 H 0.923 0.059 2.215 2.327 89 1 H 0.924 0.070 2.085 2.258 90 1 H 0.924 0.061 2.185 2.312 91 1 H 0.925 0.076 2.019 2.222 92 1 H 0.924 0.047 2.359 2.402 93 1 H 0.924 0.049 2.335 2.390 94 1 H 0.926 0.043 2.415 2.430 95 1 H 0.925 0.042 2.427 2.436 96 1 H 0.926 0.051 2.310 2.377 97 1 H 0.926 0.041 2.435 2.440 98 1 H 0.925 0.012 2.859 2.644 99 7 N 2.576 -0.496 33.197 8.557 100 1 H 0.863 0.229 0.970 1.543 101 1 H 0.862 0.232 0.958 1.533 Mol. C6AA /au·bohr⁶ : 124667.567525 Mol. C8AA /au·bohr⁸ : 3294259.327220 Mol. α(0) /au : 555.572238 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 3.317 -- 2 Mo 1.075 24 C 1.009 8 C 1.002 2 42 Mo 6.178 -- 99 N 1.290 3 N 1.132 1 N 1.075 11 N 1.052 6 N 0.326 27 O 0.199 3 7 N 3.352 -- 2 Mo 1.132 52 C 1.008 4 C 0.997 4 6 C 3.976 -- 3 N 0.997 5 C 0.979 20 H 0.962 21 H 0.941 5 6 C 3.966 -- 4 C 0.979 6 N 0.973 23 H 0.963 22 H 0.954 6 7 N 3.416 -- 7 C 0.979 9 C 0.978 5 C 0.973 2 Mo 0.326 7 6 C 3.972 -- 8 C 0.988 6 N 0.979 15 H 0.963 14 H 0.953 8 6 C 3.984 -- 1 N 1.002 7 C 0.988 12 H 0.960 13 H 0.945 9 6 C 3.968 -- 6 N 0.978 10 C 0.977 19 H 0.964 18 H 0.957 10 6 C 3.986 -- 11 N 1.006 9 C 0.977 16 H 0.962 17 H 0.921 11 7 N 3.285 -- 2 Mo 1.052 10 C 1.006 38 C 1.002 12 1 H 0.996 -- 8 C 0.960 13 1 H 0.996 -- 8 C 0.945 14 1 H 0.995 -- 7 C 0.953 15 1 H 0.993 -- 7 C 0.963 16 1 H 0.996 -- 10 C 0.962 17 1 H 0.994 -- 10 C 0.921 18 1 H 0.993 -- 9 C 0.957 19 1 H 0.994 -- 9 C 0.964 20 1 H 0.994 -- 4 C 0.962 21 1 H 0.995 -- 4 C 0.941 22 1 H 0.993 -- 5 C 0.954 23 1 H 0.993 -- 5 C 0.963 24 6 C 3.986 -- 1 N 1.009 25 C 0.971 66 H 0.961 67 H 0.932 25 6 C 3.990 -- 26 C 0.998 69 H 0.975 68 H 0.973 24 C 0.971 26 6 C 3.928 -- 25 C 0.998 70 H 0.971 71 H 0.948 27 O 0.936 27 8 O 2.327 -- 28 C 0.998 26 C 0.936 2 Mo 0.199 28 6 C 3.827 -- 29 C 1.409 37 C 1.237 27 O 0.998 29 6 C 3.946 -- 28 C 1.409 30 C 1.372 72 H 0.941 30 6 C 3.934 -- 31 N 1.470 29 C 1.372 73 H 0.963 31 7 N 2.960 -- 30 C 1.470 32 C 1.285 32 6 C 3.979 -- 31 N 1.285 33 C 1.283 37 C 1.220 33 6 C 3.872 -- 34 C 1.478 32 C 1.283 74 H 0.968 34 6 C 3.954 -- 33 C 1.478 35 C 1.371 75 H 0.969 35 6 C 3.919 -- 36 N 1.452 34 C 1.371 76 H 0.964 36 7 N 2.947 -- 35 C 1.452 37 C 1.276 37 6 C 3.977 -- 36 N 1.276 28 C 1.237 32 C 1.220 38 6 C 3.981 -- 11 N 1.002 39 C 0.996 77 H 0.954 78 H 0.949 39 6 C 3.988 -- 38 C 0.996 40 C 0.992 79 H 0.975 80 H 0.920 40 6 C 3.934 -- 39 C 0.992 82 H 0.966 81 H 0.963 41 O 0.961 41 8 O 2.245 -- 42 C 1.074 40 C 0.961 42 6 C 3.850 -- 43 C 1.398 51 C 1.209 41 O 1.074 43 6 C 3.961 -- 42 C 1.398 44 C 1.374 83 H 0.963 44 6 C 3.932 -- 45 N 1.464 43 C 1.374 84 H 0.963 45 7 N 2.974 -- 44 C 1.464 46 C 1.275 46 6 C 3.980 -- 47 C 1.278 45 N 1.275 51 C 1.237 47 6 C 3.891 -- 48 C 1.480 46 C 1.278 85 H 0.969 48 6 C 3.964 -- 47 C 1.480 49 C 1.363 86 H 0.969 49 6 C 3.936 -- 50 N 1.456 48 C 1.363 87 H 0.964 50 7 N 2.966 -- 49 C 1.456 51 C 1.283 51 6 C 3.975 -- 50 N 1.283 46 C 1.237 42 C 1.209 52 6 C 3.977 -- 3 N 1.008 53 C 0.978 88 H 0.958 89 H 0.931 53 6 C 3.986 -- 54 C 1.003 52 C 0.978 91 H 0.973 90 H 0.956 54 6 C 3.930 -- 53 C 1.003 93 H 0.968 92 H 0.966 55 O 0.947 55 8 O 2.217 -- 56 C 1.059 54 C 0.947 56 6 C 3.865 -- 57 C 1.412 65 C 1.216 55 O 1.059 57 6 C 3.960 -- 56 C 1.412 58 C 1.368 94 H 0.965 58 6 C 3.938 -- 59 N 1.476 57 C 1.368 95 H 0.963 59 7 N 2.981 -- 58 C 1.476 60 C 1.284 60 6 C 3.981 -- 59 N 1.284 61 C 1.274 65 C 1.232 61 6 C 3.900 -- 62 C 1.494 60 C 1.274 96 H 0.968 62 6 C 3.966 -- 61 C 1.494 63 C 1.356 97 H 0.969 63 6 C 3.940 -- 64 N 1.463 62 C 1.356 98 H 0.959 64 7 N 2.973 -- 63 C 1.463 65 C 1.284 65 6 C 3.975 -- 64 N 1.284 60 C 1.232 56 C 1.216 66 1 H 0.996 -- 24 C 0.961 67 1 H 0.994 -- 24 C 0.932 68 1 H 0.994 -- 25 C 0.973 69 1 H 0.997 -- 25 C 0.975 70 1 H 0.997 -- 26 C 0.971 71 1 H 0.994 -- 26 C 0.948 72 1 H 0.994 -- 29 C 0.941 73 1 H 0.998 -- 30 C 0.963 74 1 H 0.997 -- 33 C 0.968 75 1 H 0.997 -- 34 C 0.969 76 1 H 0.998 -- 35 C 0.964 77 1 H 0.996 -- 38 C 0.954 78 1 H 0.991 -- 38 C 0.949 79 1 H 0.994 -- 39 C 0.975 80 1 H 0.992 -- 39 C 0.920 81 1 H 0.994 -- 40 C 0.963 82 1 H 0.996 -- 40 C 0.966 83 1 H 0.998 -- 43 C 0.963 84 1 H 0.999 -- 44 C 0.963 85 1 H 0.999 -- 47 C 0.969 86 1 H 0.998 -- 48 C 0.969 87 1 H 0.999 -- 49 C 0.964 88 1 H 0.995 -- 52 C 0.958 89 1 H 0.995 -- 52 C 0.931 90 1 H 0.995 -- 53 C 0.956 91 1 H 0.993 -- 53 C 0.973 92 1 H 0.996 -- 54 C 0.966 93 1 H 0.996 -- 54 C 0.968 94 1 H 0.998 -- 57 C 0.965 95 1 H 0.998 -- 58 C 0.963 96 1 H 0.997 -- 61 C 0.968 97 1 H 0.998 -- 62 C 0.969 98 1 H 0.999 -- 63 C 0.959 99 7 N 3.290 -- 2 Mo 1.290 100 H 0.882 101 H 0.882 100 1 H 0.934 -- 99 N 0.882 101 1 H 0.938 -- 99 N 0.882 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 5.456 -0.530 6.508 full: 5.363 -0.634 6.072 20.654 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -188.728 42.646 35.274 -32.592 58.198 153.454 q+dip: -181.731 39.149 35.426 -27.538 58.913 146.305 full: -186.782 39.069 38.496 -26.109 57.038 148.286 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 813.8236540 center of mass at/Å : -5.5138209 2.6618815 3.0345002 moments of inertia/u·Å² : 0.5827896E+04 0.1096276E+05 0.1236104E+05 rotational constants/cm⁻¹ : 0.2892576E-02 0.1537718E-02 0.1363771E-02 * 106 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9197438 2 42 Mo 3 7 N 1.9357348 3 7 N 4 6 C 1.4503649 4 6 C 5 6 C 1.5333835 5 6 C 6 7 N 1.4676310 6 7 N 7 6 C 1.4620247 1 7 N 8 6 C 1.4492556 7 6 C 8 6 C 1.5292396 6 7 N 9 6 C 1.4658585 9 6 C 10 6 C 1.5321189 2 42 Mo 11 7 N 1.9555033 (max) 10 6 C 11 7 N 1.4509951 8 6 C 12 1 H 1.0971741 8 6 C 13 1 H 1.1036560 7 6 C 14 1 H 1.0941420 7 6 C 15 1 H 1.0989950 10 6 C 16 1 H 1.0974913 10 6 C 17 1 H 1.0965210 9 6 C 18 1 H 1.0927902 9 6 C 19 1 H 1.0961527 4 6 C 20 1 H 1.0941393 4 6 C 21 1 H 1.0987336 5 6 C 22 1 H 1.0922430 5 6 C 23 1 H 1.0965557 1 7 N 24 6 C 1.4448175 25 6 C 26 6 C 1.5309428 26 6 C 27 8 O 1.4281813 27 8 O 28 6 C 1.3818798 28 6 C 29 6 C 1.3866386 29 6 C 30 6 C 1.3917823 30 6 C 31 7 N 1.3158292 31 7 N 32 6 C 1.3471804 32 6 C 33 6 C 1.4094694 33 6 C 34 6 C 1.3793140 34 6 C 35 6 C 1.3917237 35 6 C 36 7 N 1.3205511 28 6 C 37 6 C 1.4192215 32 6 C 37 6 C 1.4272152 36 7 N 37 6 C 1.3543584 11 7 N 38 6 C 1.4502979 38 6 C 39 6 C 1.5310522 39 6 C 40 6 C 1.5381238 40 6 C 41 8 O 1.4141714 41 8 O 42 6 C 1.3576469 42 6 C 43 6 C 1.3863172 43 6 C 44 6 C 1.3914026 44 6 C 45 7 N 1.3154418 45 7 N 46 6 C 1.3480131 46 6 C 47 6 C 1.4090464 47 6 C 48 6 C 1.3783267 48 6 C 49 6 C 1.3930083 49 6 C 50 7 N 1.3189077 42 6 C 51 6 C 1.4228333 46 6 C 51 6 C 1.4184378 50 7 N 51 6 C 1.3490531 3 7 N 52 6 C 1.4438692 53 6 C 54 6 C 1.5259798 54 6 C 55 8 O 1.4227506 55 8 O 56 6 C 1.3604613 56 6 C 57 6 C 1.3840910 57 6 C 58 6 C 1.3926188 58 6 C 59 7 N 1.3134706 59 7 N 60 6 C 1.3467896 60 6 C 61 6 C 1.4103076 61 6 C 62 6 C 1.3761945 62 6 C 63 6 C 1.3943626 63 6 C 64 7 N 1.3183451 56 6 C 65 6 C 1.4209906 60 6 C 65 6 C 1.4214043 64 7 N 65 6 C 1.3503252 24 6 C 66 1 H 1.1009382 24 6 C 67 1 H 1.0940329 25 6 C 68 1 H 1.0909995 25 6 C 69 1 H 1.0906719 26 6 C 70 1 H 1.0971886 26 6 C 71 1 H 1.0955887 29 6 C 72 1 H 1.0794976 30 6 C 73 1 H 1.0825064 33 6 C 74 1 H 1.0784354 34 6 C 75 1 H 1.0787097 35 6 C 76 1 H 1.0826421 38 6 C 77 1 H 1.1024675 38 6 C 78 1 H 1.1039699 39 6 C 79 1 H 1.0906213 39 6 C 80 1 H 1.0950436 40 6 C 81 1 H 1.0939041 40 6 C 82 1 H 1.0965667 43 6 C 83 1 H 1.0778558 44 6 C 84 1 H 1.0832318 47 6 C 85 1 H 1.0794078 48 6 C 86 1 H 1.0790981 49 6 C 87 1 H 1.0836565 52 6 C 88 1 H 1.0985487 52 6 C 89 1 H 1.0955178 53 6 C 90 1 H 1.0910293 53 6 C 91 1 H 1.0894303 54 6 C 92 1 H 1.0968212 54 6 C 93 1 H 1.0974708 57 6 C 94 1 H 1.0774995 58 6 C 95 1 H 1.0823307 61 6 C 96 1 H 1.0788071 62 6 C 97 1 H 1.0791426 63 6 C 98 1 H 1.0836116 2 42 Mo 99 7 N 1.8856773 99 7 N 100 1 H 1.0113390 (min) 99 7 N 101 1 H 1.0114522 * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 45 1.0907964 1.1039699 1.0774995 6 C 6 C 28 1.4330553 1.5381238 1.3761945 1 H 7 N 2 1.0113956 1.0114522 1.0113390 6 C 7 N 21 1.3849228 1.4676310 1.3134706 6 C 8 O 6 1.3941819 1.4281813 1.3576469 7 N 42 Mo 4 1.9241648 1.9555033 1.8856773 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 11.81 25.30 29.90 32.56 36.35 42.17 eigval : 46.70 47.96 54.55 61.13 66.66 74.61 eigval : 80.66 82.21 86.26 94.29 97.77 103.50 eigval : 105.38 109.87 120.29 135.38 145.40 152.52 eigval : 158.11 164.07 169.54 173.89 177.31 180.47 eigval : 185.43 195.20 201.93 203.91 211.75 219.65 eigval : 225.01 233.78 237.84 248.38 250.15 252.78 eigval : 271.55 276.37 280.10 295.57 301.24 310.23 eigval : 327.95 356.80 365.66 383.15 384.82 386.73 eigval : 387.42 392.01 394.42 412.96 420.85 435.75 eigval : 439.28 441.74 443.50 445.43 447.83 456.21 eigval : 460.89 465.99 471.71 487.71 493.27 508.04 eigval : 515.58 517.95 527.25 533.38 543.44 545.13 eigval : 551.36 555.69 566.14 569.49 578.27 580.28 eigval : 587.19 599.87 602.07 605.65 609.84 623.66 eigval : 633.67 638.88 717.09 721.56 730.10 733.00 eigval : 734.17 752.18 771.57 774.15 776.63 778.23 eigval : 783.59 787.55 791.61 808.02 809.08 810.45 eigval : 810.58 811.85 819.00 845.73 862.59 869.37 eigval : 873.90 875.94 877.57 878.60 880.25 881.01 eigval : 888.61 892.20 894.80 898.60 900.19 903.00 eigval : 909.38 913.39 920.73 928.87 940.70 949.86 eigval : 962.33 973.47 976.50 991.50 1008.05 1019.61 eigval : 1022.21 1033.35 1043.38 1046.18 1051.61 1059.07 eigval : 1062.24 1064.94 1070.98 1080.27 1083.57 1084.79 eigval : 1087.91 1091.01 1092.35 1094.18 1100.88 1106.07 eigval : 1112.69 1118.09 1118.25 1119.30 1122.65 1126.62 eigval : 1135.33 1137.62 1145.87 1148.71 1154.56 1159.55 eigval : 1172.78 1179.72 1195.23 1200.31 1203.95 1206.58 eigval : 1210.68 1212.80 1216.24 1217.78 1221.08 1225.29 eigval : 1226.33 1230.33 1232.18 1235.11 1238.60 1243.72 eigval : 1246.70 1251.76 1253.73 1257.00 1262.29 1264.68 eigval : 1290.78 1295.01 1298.48 1307.44 1308.52 1311.33 eigval : 1314.47 1317.75 1320.51 1322.16 1323.05 1324.81 eigval : 1325.92 1326.75 1331.62 1334.70 1335.31 1336.67 eigval : 1337.91 1342.71 1346.13 1348.23 1355.15 1362.75 eigval : 1366.67 1370.96 1382.03 1411.30 1418.58 1420.03 eigval : 1429.86 1443.44 1449.38 1450.34 1453.46 1456.43 eigval : 1458.14 1460.88 1461.28 1467.34 1470.28 1471.26 eigval : 1473.78 1474.51 1475.91 1477.06 1479.94 1486.38 eigval : 1487.65 1490.05 1495.63 1510.90 1520.39 1526.58 eigval : 1537.41 1541.91 1549.65 1554.91 2799.02 2816.40 eigval : 2844.86 2858.15 2874.22 2879.03 2888.41 2894.31 eigval : 2902.46 2908.26 2908.98 2910.73 2911.47 2913.13 eigval : 2913.92 2919.48 2923.83 2934.67 2942.43 2944.61 eigval : 2952.92 2954.53 2958.04 2970.09 2978.31 2986.02 eigval : 2986.81 2994.32 2994.86 3003.57 3030.41 3035.43 eigval : 3040.48 3048.89 3051.33 3054.42 3082.70 3083.89 eigval : 3085.98 3089.83 3094.52 3098.52 3101.03 3102.54 eigval : 3107.83 3415.23 3427.86 reduced masses (amu) 1: 15.84 2: 22.07 3: 21.50 4: 16.46 5: 11.59 6: 18.14 7: 13.17 8: 13.44 9: 12.97 10: 11.44 11: 12.77 12: 15.01 13: 11.94 14: 14.07 15: 12.13 16: 16.51 17: 16.71 18: 13.76 19: 14.92 20: 13.33 21: 22.74 22: 11.97 23: 21.89 24: 15.12 25: 15.06 26: 11.69 27: 12.88 28: 11.70 29: 12.17 30: 13.79 31: 12.77 32: 13.64 33: 11.59 34: 12.08 35: 10.94 36: 11.18 37: 11.71 38: 26.98 39: 10.72 40: 9.91 41: 19.46 42: 13.51 43: 12.68 44: 17.22 45: 14.94 46: 10.77 47: 12.88 48: 12.42 49: 11.74 50: 22.76 51: 14.53 52: 13.54 53: 16.21 54: 16.30 55: 14.34 56: 14.76 57: 14.06 58: 10.68 59: 12.08 60: 10.80 61: 10.77 62: 9.45 63: 11.87 64: 11.50 65: 10.96 66: 10.36 67: 10.89 68: 10.81 69: 9.54 70: 6.91 71: 9.18 72: 12.05 73: 11.36 74: 12.85 75: 11.78 76: 11.71 77: 12.28 78: 11.86 79: 11.94 80: 11.79 81: 9.72 82: 11.90 83: 11.29 84: 11.82 85: 11.35 86: 11.38 87: 11.73 88: 9.97 89: 10.89 90: 11.44 91: 11.52 92: 11.15 93: 10.94 94: 11.01 95: 7.96 96: 11.30 97: 10.89 98: 21.20 99: 10.72 100: 11.06 101: 11.85 102: 11.91 103: 11.87 104: 10.09 105: 4.00 106: 4.20 107: 4.14 108: 4.15 109: 6.18 110: 5.71 111: 6.11 112: 4.52 113: 10.11 114: 8.80 115: 5.73 116: 10.83 117: 8.53 118: 3.46 119: 6.22 120: 9.46 121: 11.18 122: 11.65 123: 5.16 124: 8.38 125: 3.95 126: 4.02 127: 3.88 128: 3.65 129: 9.39 130: 3.62 131: 3.51 132: 3.44 133: 7.13 134: 3.79 135: 6.68 136: 7.28 137: 7.99 138: 8.44 139: 8.49 140: 9.05 141: 8.12 142: 9.31 143: 9.13 144: 8.24 145: 8.12 146: 8.27 147: 9.38 148: 9.64 149: 8.79 150: 8.63 151: 8.97 152: 8.79 153: 7.75 154: 9.58 155: 9.31 156: 8.85 157: 8.70 158: 6.24 159: 7.41 160: 8.13 161: 7.52 162: 9.55 163: 9.89 164: 6.06 165: 7.86 166: 8.04 167: 5.35 168: 5.57 169: 8.11 170: 3.63 171: 4.33 172: 4.63 173: 8.21 174: 7.99 175: 3.32 176: 3.79 177: 3.35 178: 4.82 179: 5.43 180: 4.67 181: 5.45 182: 5.63 183: 4.75 184: 4.82 185: 4.86 186: 4.77 187: 4.29 188: 4.81 189: 4.57 190: 4.23 191: 7.53 192: 7.31 193: 6.28 194: 6.85 195: 5.60 196: 4.00 197: 5.35 198: 2.94 199: 3.60 200: 11.53 201: 3.87 202: 11.25 203: 4.37 204: 11.07 205: 3.85 206: 6.86 207: 5.90 208: 4.05 209: 4.97 210: 4.55 211: 4.36 212: 4.00 213: 8.55 214: 4.27 215: 9.53 216: 8.12 217: 4.04 218: 3.96 219: 8.80 220: 4.42 221: 8.37 222: 9.56 223: 4.31 224: 10.84 225: 11.80 226: 10.44 227: 2.92 228: 9.54 229: 10.44 230: 1.93 231: 2.00 232: 2.06 233: 1.89 234: 1.92 235: 1.98 236: 9.09 237: 3.70 238: 1.94 239: 6.98 240: 10.94 241: 4.04 242: 3.58 243: 2.36 244: 3.13 245: 10.58 246: 1.93 247: 10.62 248: 1.90 249: 10.77 250: 7.55 251: 10.50 252: 7.98 253: 11.45 254: 11.46 255: 11.48 256: 11.72 257: 1.92 258: 1.79 259: 1.49 260: 1.74 261: 1.77 262: 1.76 263: 1.74 264: 1.99 265: 1.95 266: 1.78 267: 1.74 268: 1.83 269: 1.73 270: 1.55 271: 1.45 272: 1.70 273: 1.68 274: 1.48 275: 1.67 276: 1.70 277: 1.72 278: 1.71 279: 1.70 280: 1.72 281: 1.73 282: 2.00 283: 1.77 284: 1.51 285: 1.82 286: 1.67 287: 1.77 288: 1.78 289: 1.78 290: 1.78 291: 1.79 292: 1.79 293: 1.79 294: 1.79 295: 1.87 296: 1.80 297: 1.89 298: 1.88 299: 1.84 300: 1.88 301: 1.84 302: 1.76 303: 1.85 IR intensities (km·mol⁻¹) 1: 2.92 2: 2.91 3: 4.31 4: 0.36 5: 1.54 6: 0.53 7: 12.31 8: 14.42 9: 18.79 10: 1.42 11: 7.00 12: 2.81 13: 10.68 14: 20.56 15: 20.59 16: 1.50 17: 3.88 18: 0.52 19: 0.63 20: 0.64 21: 11.64 22: 31.79 23: 1.66 24: 5.09 25: 5.64 26: 7.68 27: 65.80 28: 11.46 29: 1.50 30: 1.71 31: 5.76 32: 20.73 33: 9.77 34: 42.46 35: 9.58 36: 10.03 37: 3.87 38: 11.13 39: 18.97 40: 8.52 41: 28.29 42: 18.42 43: 9.21 44: 0.26 45: 8.96 46: 0.05 47: 23.35 48: 12.16 49: 10.23 50: 11.30 51: 9.12 52: 6.99 53: 27.54 54: 46.43 55: 9.61 56: 9.88 57: 5.15 58: 1.10 59: 43.04 60: 4.35 61: 2.34 62:215.99 63: 16.76 64: 56.48 65: 82.49 66: 26.79 67: 34.57 68: 8.23 69:113.75 70: 12.02 71: 6.50 72: 5.99 73: 25.72 74: 65.69 75: 22.23 76: 7.92 77: 16.47 78: 15.14 79: 2.91 80: 18.65 81: 3.46 82: 59.61 83: 30.85 84:116.42 85: 0.76 86: 26.57 87: 3.26 88: 7.67 89: 75.41 90: 14.39 91:100.69 92: 76.74 93: 12.44 94: 6.03 95:316.22 96: 68.78 97: 51.65 98:108.92 99:105.46 100:124.92 101: 6.81 102: 1.42 103: 13.68 104:130.56 105:552.18 106: 34.18 107: 91.48 108: 87.28 109: 93.99 110: 71.07 111:262.99 112: 58.11 113: 3.40 114: 22.88 115: 17.70 116: 36.09 117: 75.68 118: 41.78 119:148.14 120: 37.82 121: 25.71 122: 15.31 123:593.65 124:114.16 125: 65.57 126: 2.51 127: 1.77 128: 0.79 129: 7.09 130:226.12 131: 2.21 132: 56.07 133: 36.18 134: 9.28 135: 48.72 136: 40.69 137: 74.59 138: 30.41 139:101.38 140: 1.17 141: 3.86 142: 29.78 143:102.36 144:152.41 145:586.84 146: 41.52 147:654.47 148:329.14 149: 61.44 150: 27.54 151: 22.24 152: 36.14 153: 33.27 154: 33.18 155: 34.32 156: 63.90 157:105.76 158:107.77 159: 39.21 160:216.00 161:721.19 162:216.62 163: 52.07 164: 11.16 165: 66.62 166: 27.99 167: 23.33 168: 3.30 169:105.83 170:195.91 171: 76.47 172: 46.42 173: 42.26 174: 0.77 175: 14.92 176:159.32 177: 48.08 178:178.60 179: 11.63 180:111.03 181:927.78 182:743.70 183: 36.62 184:247.95 185:231.27 186:453.74 187: 19.34 188:157.52 189:152.84 190: 18.85 191:445.27 192: 95.49 193: 20.45 194:237.02 195: 57.30 196: 10.42 197:192.77 198: 3.23 199:119.26 200: 27.86 201: 43.44 202:278.99 203: 23.75 204:429.60 205:180.65 206:****** 207:357.68 208: 29.24 209:100.83 210:484.81 211:640.25 212: 14.67 213:181.82 214: 64.39 215: 12.19 216:****** 217: 5.83 218: 26.19 219:327.61 220: 49.56 221:421.12 222:831.79 223: 11.72 224:179.66 225:310.14 226:****** 227: 8.06 228:225.94 229:121.16 230: 67.90 231: 3.95 232:256.12 233: 6.77 234:254.24 235:336.92 236: 58.79 237: 11.70 238: 4.96 239: 59.26 240: 9.78 241: 98.45 242: 7.44 243:374.86 244:388.94 245:255.75 246: 8.04 247: 25.70 248: 27.52 249:191.06 250:****** 251:****** 252:394.18 253:319.09 254: 12.85 255: 37.76 256:231.44 257: 68.25 258: 59.90 259:203.81 260:107.78 261: 33.83 262:125.37 263: 74.44 264: 52.02 265: 91.69 266: 96.21 267: 94.97 268: 57.20 269: 14.42 270: 19.91 271:140.01 272:246.94 273: 21.39 274: 13.61 275: 46.71 276: 22.65 277: 4.04 278: 61.01 279: 26.07 280: 30.55 281:557.13 282: 33.30 283: 37.34 284: 67.74 285: 10.91 286: 50.60 287:806.39 288: 72.15 289: 38.45 290: 83.03 291:240.64 292: 0.90 293: 12.10 294: 58.87 295:140.74 296:375.95 297: 66.19 298:333.81 299: 72.50 300:146.67 301: 40.30 302: 97.39 303:347.63 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 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0.00 291: 0.00 292: 0.00 293: 0.00 294: 0.00 295: 0.00 296: 0.00 297: 0.00 298: 0.00 299: 0.00 300: 0.00 301: 0.00 302: 0.00 303: 0.00 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 297 : : # 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 11.81 -2.29018 ( 0.31%) -1.48412 ( 99.69%) -1.48662 2 25.30 -1.83878 ( 6.15%) -1.25830 ( 93.85%) -1.29403 3 29.90 -1.73998 ( 11.34%) -1.20883 ( 88.66%) -1.26907 4 32.56 -1.68964 ( 15.24%) -1.18361 ( 84.76%) -1.26073 5 36.35 -1.62446 ( 21.84%) -1.15095 ( 78.16%) -1.25438 6 42.17 -1.53678 ( 33.60%) -1.10698 ( 66.40%) -1.25140 7 46.70 -1.47652 ( 43.22%) -1.07674 ( 56.78%) -1.24954 8 47.96 -1.46087 ( 45.84%) -1.06888 ( 54.16%) -1.24858 9 54.55 -1.38493 ( 58.63%) -1.03072 ( 41.37%) -1.23839 10 61.13 -1.31793 ( 69.08%) -0.99700 ( 30.92%) -1.21871 11 66.66 -1.26701 ( 75.96%) -0.97134 ( 24.04%) -1.19593 12 74.61 -1.20092 ( 83.22%) -0.93798 ( 16.78%) -1.15679 13 80.66 -1.15526 ( 87.13%) -0.91488 ( 12.87%) -1.12433 14 82.21 -1.14409 ( 87.97%) -0.90922 ( 12.03%) -1.11582 15 86.26 -1.11599 ( 89.86%) -0.89497 ( 10.14%) -1.09357 16 94.29 -1.06413 ( 92.67%) -0.86864 ( 7.33%) -1.04981 17 97.77 -1.04300 ( 93.60%) -0.85788 ( 6.40%) -1.03115 18 103.50 -1.00990 ( 94.84%) -0.84100 ( 5.16%) -1.00118 19 105.38 -0.99946 ( 95.18%) -0.83567 ( 4.82%) -0.99156 20 109.87 -0.97530 ( 95.89%) -0.82332 ( 4.11%) -0.96905 21 120.29 -0.92297 ( 97.10%) -0.79647 ( 2.90%) -0.91930 22 135.38 -0.85516 ( 98.17%) -0.76148 ( 1.83%) -0.85345 23 145.40 -0.81441 ( 98.62%) -0.74032 ( 1.38%) -0.81339 24 152.52 -0.78730 ( 98.86%) -0.72617 ( 1.14%) -0.78660 25 158.11 -0.76693 ( 99.01%) -0.71550 ( 0.99%) -0.76642 26 164.07 -0.74607 ( 99.14%) -0.70453 ( 0.86%) -0.74571 27 169.54 -0.72766 ( 99.25%) -0.69482 ( 0.75%) -0.72742 28 173.89 -0.71349 ( 99.32%) -0.68732 ( 0.68%) -0.71331 29 177.31 -0.70261 ( 99.37%) -0.68154 ( 0.63%) -0.70247 30 180.47 -0.69277 ( 99.41%) -0.67631 ( 0.59%) -0.69268 31 185.43 -0.67772 ( 99.47%) -0.66828 ( 0.53%) -0.67767 32 195.20 -0.64932 ( 99.57%) -0.65306 ( 0.43%) -0.64934 33 201.93 -0.63073 ( 99.63%) -0.64303 ( 0.37%) -0.63078 34 203.91 -0.62537 ( 99.64%) -0.64013 ( 0.36%) -0.62542 35 211.75 -0.60480 ( 99.69%) -0.62895 ( 0.31%) -0.60487 36 219.65 -0.58497 ( 99.73%) -0.61811 ( 0.27%) -0.58506 37 225.01 -0.57198 ( 99.76%) -0.61097 ( 0.24%) -0.57208 38 233.78 -0.55150 ( 99.79%) -0.59964 ( 0.21%) -0.55160 39 237.84 -0.54234 ( 99.81%) -0.59454 ( 0.19%) -0.54244 40 248.38 -0.51938 ( 99.84%) -0.58169 ( 0.16%) -0.51949 41 250.15 -0.51565 ( 99.84%) -0.57958 ( 0.16%) -0.51575 42 252.78 -0.51017 ( 99.85%) -0.57649 ( 0.15%) -0.51027 43 271.55 -0.47296 ( 99.89%) -0.55527 ( 0.11%) -0.47306 44 276.37 -0.46394 ( 99.89%) -0.55006 ( 0.11%) -0.46403 45 280.10 -0.45708 ( 99.90%) -0.54609 ( 0.10%) -0.45717 46 295.57 -0.42988 ( 99.92%) -0.53016 ( 0.08%) -0.42997 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.715E+21 29123.858 183.284 180.225 ROT 0.679E+08 888.752 2.981 38.818 INT 0.485E+29 30012.611 186.265 219.043 TR 0.225E+29 1481.254 4.968 45.947 TOT 31493.8645 191.2330 264.9895 1108.7161 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.501887E-01 0.854473E+00 0.125905E+00 0.728568E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -153.368946355503 Eh :: ::.................................................:: :: total energy -154.097514048600 Eh :: :: zero point energy 0.804284095022 Eh :: :: G(RRHO) w/o ZPVE -0.075716401926 Eh :: :: G(RRHO) contrib. 0.728567693097 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -154.097514048600 Eh | | TOTAL ENTHALPY -153.243041285828 Eh | | TOTAL FREE ENERGY -153.368946355503 Eh | | GRADIENT NORM 0.000438002114 Eh/α | | HOMO-LUMO GAP 0.030901011596 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:48:12.022 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 42.843 sec * cpu-time: 0 d, 0 h, 5 min, 39.634 sec * ratio c/w: 7.927 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.125 sec * cpu-time: 0 d, 0 h, 0 min, 1.001 sec * ratio c/w: 7.988 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 9.819 sec * cpu-time: 0 d, 0 h, 1 min, 18.514 sec * ratio c/w: 7.996 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 32.733 sec * cpu-time: 0 d, 0 h, 4 min, 18.909 sec * ratio c/w: 7.910 speedup