----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 12:34:32.277 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 0 --ohess -- orca.xyz hostname : node320 coordinate file : orca.xyz omp threads : 12 molecular fragmentation (1/2 indicates fragments): 111111111111111111111111111111111111111111111111111111111111111111111111 211111111111111111111 # atoms in fragment 1/2: 92 1 fragment masses (1/2) : 772.78 1.01 CMA distance (Bohr) : 9.239 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 ................................................... : SETUP : :.................................................: : # basis functions 255 : : # atomic orbitals 254 : : # shells 146 : : # electrons 262 : : 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 -141.9093021 -0.141909E+03 0.587E+00 0.57 0.0 T 2 -140.9993880 0.909914E+00 0.613E+00 0.19 1.0 T 3 -143.2519068 -0.225252E+01 0.269E+00 0.68 1.0 T 4 -143.2907248 -0.388180E-01 0.261E+00 0.72 1.0 T 5 -143.3024855 -0.117607E-01 0.114E+00 0.54 1.0 T 6 -143.3290360 -0.265505E-01 0.646E-01 0.57 1.0 T 7 -143.3345731 -0.553712E-02 0.250E-01 0.63 1.0 T 8 -143.3362363 -0.166317E-02 0.131E-01 0.59 1.0 T 9 -143.3366182 -0.381912E-03 0.728E-02 0.59 1.0 T 10 -143.3367864 -0.168182E-03 0.370E-02 0.60 1.0 T 11 -143.3368096 -0.232039E-04 0.177E-02 0.60 1.0 T 12 -143.3368204 -0.107814E-04 0.871E-03 0.60 1.2 T 13 -143.3368227 -0.237452E-05 0.411E-03 0.60 2.5 T 14 -143.3368232 -0.445757E-06 0.306E-03 0.60 3.4 T 15 -143.3368232 -0.315288E-07 0.179E-03 0.60 5.8 T 16 -143.3368233 -0.523922E-07 0.815E-04 0.60 12.7 T 17 -143.3368233 -0.184502E-07 0.383E-04 0.60 27.1 T *** convergence criteria satisfied after 17 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7295922 -19.8532 ... ... ... ... 125 2.0000 -0.4067736 -11.0689 126 2.0000 -0.3901857 -10.6175 127 2.0000 -0.3901264 -10.6159 128 2.0000 -0.3847728 -10.4702 129 2.0000 -0.3735821 -10.1657 130 2.0000 -0.3711679 -10.1000 131 2.0000 -0.3602596 -9.8032 (HOMO) 132 0.0000 -0.3382849 -9.2052 (LUMO) 133 -0.3236266 -8.8063 134 -0.3211869 -8.7399 135 -0.3089907 -8.4081 136 -0.2974917 -8.0952 ... ... ... 254 1.7257704 46.9606 ------------------------------------------------------------- HL-Gap 0.0219747 Eh 0.5980 eV Fermi-level -0.3492723 Eh -9.5042 eV SCC (total) 0 d, 0 h, 0 min, 0.541 sec SCC setup ... 0 min, 0.005 sec ( 0.890%) Dispersion ... 0 min, 0.004 sec ( 0.706%) classical contributions ... 0 min, 0.000 sec ( 0.048%) integral evaluation ... 0 min, 0.014 sec ( 2.570%) iterations ... 0 min, 0.444 sec ( 82.070%) molecular gradient ... 0 min, 0.073 sec ( 13.390%) printout ... 0 min, 0.002 sec ( 0.311%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -141.335496285219 Eh :: :: total w/o Gsasa/hb -141.295330164264 Eh :: :: gradient norm 0.090336772341 Eh/a0 :: :: HOMO-LUMO gap 0.597961555270 eV :: ::.................................................:: :: SCC energy -143.336823275136 Eh :: :: -> isotropic ES 0.172532702234 Eh :: :: -> anisotropic ES 0.007147265006 Eh :: :: -> anisotropic XC 0.116337402070 Eh :: :: -> dispersion -0.152902421795 Eh :: :: -> Gsolv -0.086766425514 Eh :: :: -> Gelec -0.046600304559 Eh :: :: -> Gsasa -0.044690000826 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.992423853228 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000205 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 279 : : ANC micro-cycles 20 : : degrees of freedom 273 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9280771098556129E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010052 0.010156 0.010320 0.010432 0.010530 0.010792 0.010859 0.010970 0.011169 0.011328 0.011558 Highest eigenvalues 2.046697 2.069986 2.080851 2.139005 2.139399 2.146128 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -143.3368233 -0.143337E+03 0.124E-04 0.60 0.0 T 2 -143.3368233 0.375081E-09 0.125E-04 0.60 82.7 T 3 -143.3368233 -0.815135E-09 0.835E-05 0.60 124.1 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.055 sec * total energy : -141.3354963 Eh change -0.7163862E-08 Eh gradient norm : 0.0903369 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4099873 α lambda -0.2415320E-01 maximum displ.: 0.0874277 α in ANC's #56, #87, #71, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -143.4488861 -0.143449E+03 0.242E-01 0.63 0.0 T 2 -143.4452080 0.367809E-02 0.401E-01 0.65 1.0 T 3 -143.4503228 -0.511486E-02 0.107E-01 0.64 1.0 T 4 -143.4502849 0.379673E-04 0.101E-01 0.65 1.0 T 5 -143.4503529 -0.680366E-04 0.338E-02 0.65 1.0 T 6 -143.4503789 -0.260205E-04 0.112E-02 0.65 1.0 T 7 -143.4503799 -0.102400E-05 0.580E-03 0.65 1.8 T 8 -143.4503805 -0.539190E-06 0.319E-03 0.65 3.2 T 9 -143.4503806 -0.829727E-07 0.162E-03 0.65 6.4 T 10 -143.4503806 -0.826928E-07 0.648E-04 0.65 16.0 T 11 -143.4503807 -0.508078E-08 0.478E-04 0.65 21.7 T SCC iter. ... 0 min, 0.281 sec gradient ... 0 min, 0.066 sec * total energy : -141.3526531 Eh change -0.1715680E-01 Eh gradient norm : 0.0380624 Eh/α predicted -0.1410859E-01 ( -17.77%) displ. norm : 0.4349018 α lambda -0.9945540E-02 maximum displ.: 0.0918723 α in ANC's #13, #53, #50, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -143.5193668 -0.143519E+03 0.221E-01 0.67 0.0 T 2 -143.5158594 0.350742E-02 0.383E-01 0.68 1.0 T 3 -143.5209493 -0.508992E-02 0.871E-02 0.68 1.0 T 4 -143.5208899 0.593619E-04 0.791E-02 0.68 1.0 T 5 -143.5209804 -0.905110E-04 0.324E-02 0.68 1.0 T 6 -143.5209890 -0.853400E-05 0.109E-02 0.68 1.0 T 7 -143.5209898 -0.802921E-06 0.557E-03 0.68 1.9 T 8 -143.5209901 -0.340174E-06 0.297E-03 0.68 3.5 T 9 -143.5209903 -0.163537E-06 0.167E-03 0.68 6.2 T 10 -143.5209904 -0.692264E-07 0.433E-04 0.68 24.0 T 11 -143.5209904 -0.304675E-08 0.263E-04 0.68 39.4 T SCC iter. ... 0 min, 0.284 sec gradient ... 0 min, 0.068 sec * total energy : -141.3583363 Eh change -0.5683193E-02 Eh gradient norm : 0.0177103 Eh/α predicted -0.5913318E-02 ( 4.05%) displ. norm : 0.3538496 α lambda -0.2659930E-02 maximum displ.: 0.1235847 α in ANC's #17, #11, #13, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -143.5286140 -0.143529E+03 0.113E-01 0.70 0.0 T 2 -143.5284893 0.124736E-03 0.126E-01 0.72 1.0 T 3 -143.5287131 -0.223782E-03 0.630E-02 0.71 1.0 T 4 -143.5287054 0.764993E-05 0.526E-02 0.71 1.0 T 5 -143.5287351 -0.296520E-04 0.974E-03 0.71 1.1 T 6 -143.5287359 -0.767293E-06 0.639E-03 0.71 1.6 T 7 -143.5287368 -0.930155E-06 0.333E-03 0.71 3.1 T 8 -143.5287369 -0.972049E-07 0.179E-03 0.71 5.8 T 9 -143.5287370 -0.997823E-07 0.882E-04 0.71 11.8 T 10 -143.5287370 -0.140545E-07 0.390E-04 0.71 26.6 T SCC iter. ... 0 min, 0.257 sec gradient ... 0 min, 0.066 sec * total energy : -141.3598536 Eh change -0.1517264E-02 Eh gradient norm : 0.0197893 Eh/α predicted -0.1496495E-02 ( -1.37%) displ. norm : 0.4619045 α lambda -0.2493143E-02 maximum displ.: 0.1900095 α in ANC's #13, #17, #12, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -143.5250260 -0.143525E+03 0.120E-01 0.72 0.0 T 2 -143.5249386 0.874158E-04 0.158E-01 0.75 1.0 T 3 -143.5251413 -0.202707E-03 0.542E-02 0.74 1.0 T 4 -143.5251248 0.165059E-04 0.453E-02 0.74 1.0 T 5 -143.5251505 -0.256926E-04 0.165E-02 0.74 1.0 T 6 -143.5251529 -0.235257E-05 0.472E-03 0.74 2.2 T 7 -143.5251530 -0.174869E-06 0.359E-03 0.74 2.9 T 8 -143.5251531 -0.224427E-07 0.185E-03 0.74 5.6 T 9 -143.5251531 -0.383582E-07 0.806E-04 0.74 12.9 T 10 -143.5251531 -0.733505E-08 0.314E-04 0.74 33.0 T SCC iter. ... 0 min, 0.258 sec gradient ... 0 min, 0.066 sec * total energy : -141.3615183 Eh change -0.1664709E-02 Eh gradient norm : 0.0128386 Eh/α predicted -0.1512535E-02 ( -9.14%) displ. norm : 0.4787662 α lambda -0.1681748E-02 maximum displ.: 0.2100861 α in ANC's #13, #17, #12, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -143.5230596 -0.143523E+03 0.121E-01 0.75 0.0 T 2 -143.5229248 0.134724E-03 0.193E-01 0.75 1.0 T 3 -143.5231795 -0.254674E-03 0.437E-02 0.75 1.0 T 4 -143.5231607 0.188176E-04 0.459E-02 0.75 1.0 T 5 -143.5231830 -0.222886E-04 0.115E-02 0.75 1.0 T 6 -143.5231860 -0.300314E-05 0.440E-03 0.75 2.4 T 7 -143.5231863 -0.261845E-06 0.233E-03 0.75 4.5 T 8 -143.5231863 -0.103020E-07 0.116E-03 0.75 8.9 T 9 -143.5231863 -0.121478E-07 0.489E-04 0.75 21.2 T 10 -143.5231863 -0.613215E-08 0.376E-04 0.75 27.6 T SCC iter. ... 0 min, 0.257 sec gradient ... 0 min, 0.067 sec * total energy : -141.3627369 Eh change -0.1218629E-02 Eh gradient norm : 0.0097710 Eh/α predicted -0.1033617E-02 ( -15.18%) displ. norm : 0.5619421 α lambda -0.1518158E-02 maximum displ.: 0.2420885 α in ANC's #13, #12, #11, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -143.5216252 -0.143522E+03 0.111E-01 0.77 0.0 T 2 -143.5215853 0.398966E-04 0.129E-01 0.76 1.0 T 3 -143.5217120 -0.126689E-03 0.564E-02 0.76 1.0 T 4 -143.5217028 0.918570E-05 0.385E-02 0.77 1.0 T 5 -143.5217220 -0.192307E-04 0.173E-02 0.77 1.0 T 6 -143.5217241 -0.205015E-05 0.444E-03 0.76 2.3 T 7 -143.5217242 -0.116273E-06 0.279E-03 0.77 3.7 T 8 -143.5217242 -0.220986E-07 0.161E-03 0.77 6.5 T 9 -143.5217242 -0.281200E-07 0.654E-04 0.77 15.9 T 10 -143.5217242 -0.823579E-08 0.222E-04 0.77 46.7 T SCC iter. ... 0 min, 0.257 sec gradient ... 0 min, 0.064 sec * total energy : -141.3638235 Eh change -0.1086627E-02 Eh gradient norm : 0.0121543 Eh/α predicted -0.9987827E-03 ( -8.08%) displ. norm : 0.4730641 α lambda -0.1096848E-02 maximum displ.: 0.2106409 α in ANC's #13, #12, #11, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -143.5265186 -0.143527E+03 0.794E-02 0.77 0.0 T 2 -143.5265089 0.969044E-05 0.851E-02 0.76 1.0 T 3 -143.5265612 -0.523166E-04 0.490E-02 0.76 1.0 T 4 -143.5265524 0.883776E-05 0.269E-02 0.77 1.0 T 5 -143.5265676 -0.152294E-04 0.117E-02 0.77 1.0 T 6 -143.5265688 -0.122087E-05 0.270E-03 0.76 3.8 T 7 -143.5265689 -0.971283E-07 0.249E-03 0.76 4.2 T 8 -143.5265690 -0.471265E-07 0.976E-04 0.76 10.6 T 9 -143.5265690 -0.925351E-08 0.381E-04 0.76 27.3 T SCC iter. ... 0 min, 0.232 sec gradient ... 0 min, 0.065 sec * total energy : -141.3645842 Eh change -0.7606759E-03 Eh gradient norm : 0.0076197 Eh/α predicted -0.6711771E-03 ( -11.77%) displ. norm : 0.4372735 α lambda -0.6816192E-03 maximum displ.: 0.1986589 α in ANC's #13, #10, #11, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -143.5291237 -0.143529E+03 0.839E-02 0.77 0.0 T 2 -143.5290310 0.927293E-04 0.100E-01 0.75 1.0 T 3 -143.5292139 -0.182881E-03 0.411E-02 0.76 1.0 T 4 -143.5292099 0.400439E-05 0.313E-02 0.77 1.0 T 5 -143.5292229 -0.130734E-04 0.151E-02 0.76 1.0 T 6 -143.5292244 -0.146921E-05 0.423E-03 0.76 2.5 T 7 -143.5292245 -0.768640E-07 0.264E-03 0.76 3.9 T 8 -143.5292246 -0.139754E-06 0.128E-03 0.76 8.1 T 9 -143.5292246 -0.132191E-07 0.734E-04 0.76 14.1 T 10 -143.5292246 -0.159525E-07 0.273E-04 0.76 38.0 T SCC iter. ... 0 min, 0.256 sec gradient ... 0 min, 0.068 sec * total energy : -141.3650428 Eh change -0.4586388E-03 Eh gradient norm : 0.0113944 Eh/α predicted -0.4059765E-03 ( -11.48%) displ. norm : 0.3612014 α lambda -0.6455578E-03 maximum displ.: 0.1430639 α in ANC's #10, #13, #11, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -143.5336568 -0.143534E+03 0.689E-02 0.77 0.0 T 2 -143.5335847 0.721039E-04 0.948E-02 0.75 1.0 T 3 -143.5337016 -0.116912E-03 0.352E-02 0.76 1.0 T 4 -143.5336846 0.169519E-04 0.240E-02 0.76 1.0 T 5 -143.5337036 -0.189619E-04 0.109E-02 0.76 1.0 T 6 -143.5337053 -0.175651E-05 0.403E-03 0.76 2.6 T 7 -143.5337056 -0.273456E-06 0.171E-03 0.76 6.1 T 8 -143.5337056 -0.626096E-08 0.960E-04 0.76 10.8 T 9 -143.5337056 -0.117425E-07 0.710E-04 0.76 14.6 T SCC iter. ... 0 min, 0.234 sec gradient ... 0 min, 0.068 sec * total energy : -141.3654649 Eh change -0.4220566E-03 Eh gradient norm : 0.0073461 Eh/α predicted -0.3649044E-03 ( -13.54%) displ. norm : 0.4266279 α lambda -0.5296548E-03 maximum displ.: 0.1827859 α in ANC's #10, #13, #11, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -143.5305438 -0.143531E+03 0.703E-02 0.76 0.0 T 2 -143.5305000 0.438251E-04 0.734E-02 0.74 1.0 T 3 -143.5305888 -0.888081E-04 0.420E-02 0.75 1.0 T 4 -143.5305841 0.463300E-05 0.298E-02 0.76 1.0 T 5 -143.5305991 -0.149979E-04 0.104E-02 0.75 1.0 T 6 -143.5306000 -0.835369E-06 0.418E-03 0.75 2.5 T 7 -143.5306003 -0.294743E-06 0.232E-03 0.75 4.5 T 8 -143.5306004 -0.865959E-07 0.105E-03 0.75 9.9 T 9 -143.5306004 -0.113981E-07 0.687E-04 0.75 15.1 T 10 -143.5306004 -0.471303E-08 0.305E-04 0.75 34.0 T SCC iter. ... 0 min, 0.256 sec gradient ... 0 min, 0.071 sec * total energy : -141.3658688 Eh change -0.4039356E-03 Eh gradient norm : 0.0097792 Eh/α predicted -0.3130393E-03 ( -22.50%) displ. norm : 0.4525438 α lambda -0.6396546E-03 maximum displ.: 0.1640145 α in ANC's #10, #8, #4, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -143.5278530 -0.143528E+03 0.796E-02 0.76 0.0 T 2 -143.5278344 0.185439E-04 0.897E-02 0.74 1.0 T 3 -143.5278843 -0.498983E-04 0.457E-02 0.75 1.0 T 4 -143.5278772 0.713439E-05 0.329E-02 0.75 1.0 T 5 -143.5278889 -0.117402E-04 0.101E-02 0.75 1.0 T 6 -143.5278900 -0.111137E-05 0.379E-03 0.75 2.7 T 7 -143.5278901 -0.456745E-07 0.244E-03 0.75 4.2 T 8 -143.5278901 -0.103785E-07 0.127E-03 0.75 8.2 T 9 -143.5278901 -0.326749E-07 0.334E-04 0.75 31.1 T 10 -143.5278901 -0.473344E-08 0.196E-04 0.75 52.8 T SCC iter. ... 0 min, 0.259 sec gradient ... 0 min, 0.066 sec * total energy : -141.3663294 Eh change -0.4605782E-03 Eh gradient norm : 0.0077934 Eh/α predicted -0.3853357E-03 ( -16.34%) displ. norm : 0.3990934 α lambda -0.4153482E-03 maximum displ.: 0.1475843 α in ANC's #8, #4, #2, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -143.5266314 -0.143527E+03 0.617E-02 0.75 0.0 T 2 -143.5266177 0.136901E-04 0.683E-02 0.73 1.0 T 3 -143.5266612 -0.435158E-04 0.371E-02 0.74 1.0 T 4 -143.5266539 0.728143E-05 0.270E-02 0.75 1.0 T 5 -143.5266637 -0.981220E-05 0.876E-03 0.74 1.2 T 6 -143.5266647 -0.958035E-06 0.347E-03 0.74 3.0 T 7 -143.5266648 -0.150151E-06 0.214E-03 0.74 4.8 T 8 -143.5266649 -0.274392E-07 0.936E-04 0.74 11.1 T 9 -143.5266649 -0.108566E-07 0.582E-04 0.74 17.8 T SCC iter. ... 0 min, 0.233 sec gradient ... 0 min, 0.066 sec * total energy : -141.3666367 Eh change -0.3072709E-03 Eh gradient norm : 0.0075917 Eh/α predicted -0.2407547E-03 ( -21.65%) displ. norm : 0.3820026 α lambda -0.4188013E-03 maximum displ.: 0.1543588 α in ANC's #4, #8, #2, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -143.5293712 -0.143529E+03 0.560E-02 0.74 0.0 T 2 -143.5293295 0.416759E-04 0.672E-02 0.73 1.0 T 3 -143.5294042 -0.746442E-04 0.318E-02 0.74 1.0 T 4 -143.5293965 0.766055E-05 0.256E-02 0.74 1.0 T 5 -143.5294074 -0.109464E-04 0.888E-03 0.74 1.2 T 6 -143.5294083 -0.867481E-06 0.363E-03 0.74 2.9 T 7 -143.5294084 -0.120862E-06 0.164E-03 0.74 6.3 T 8 -143.5294085 -0.136083E-07 0.769E-04 0.74 13.5 T 9 -143.5294085 -0.281847E-08 0.765E-04 0.74 13.6 T SCC iter. ... 0 min, 0.234 sec gradient ... 0 min, 0.067 sec * total energy : -141.3668997 Eh change -0.2630708E-03 Eh gradient norm : 0.0058978 Eh/α predicted -0.2399677E-03 ( -8.78%) displ. norm : 0.4515551 α lambda -0.3535961E-03 maximum displ.: 0.1959629 α in ANC's #2, #4, #8, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -143.5287262 -0.143529E+03 0.724E-02 0.74 0.0 T 2 -143.5285345 0.191681E-03 0.118E-01 0.72 1.0 T 3 -143.5288488 -0.314274E-03 0.329E-02 0.73 1.0 T 4 -143.5288309 0.178985E-04 0.291E-02 0.74 1.0 T 5 -143.5288530 -0.221152E-04 0.126E-02 0.73 1.0 T 6 -143.5288545 -0.147355E-05 0.508E-03 0.73 2.0 T 7 -143.5288546 -0.125927E-06 0.279E-03 0.73 3.7 T 8 -143.5288548 -0.211600E-06 0.112E-03 0.73 9.3 T 9 -143.5288548 -0.577663E-08 0.684E-04 0.73 15.2 T 10 -143.5288548 -0.691918E-08 0.363E-04 0.73 28.5 T SCC iter. ... 0 min, 0.257 sec gradient ... 0 min, 0.078 sec * total energy : -141.3671020 Eh change -0.2022812E-03 Eh gradient norm : 0.0096985 Eh/α predicted -0.2128529E-03 ( 5.23%) displ. norm : 0.2422722 α lambda -0.3089776E-03 maximum displ.: 0.1286353 α in ANC's #2, #4, #9, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -143.5343079 -0.143534E+03 0.365E-02 0.73 0.0 T 2 -143.5342888 0.191070E-04 0.382E-02 0.73 1.0 T 3 -143.5343202 -0.314017E-04 0.231E-02 0.73 1.0 T 4 -143.5343174 0.285243E-05 0.165E-02 0.73 1.0 T 5 -143.5343247 -0.726668E-05 0.438E-03 0.73 2.4 T 6 -143.5343248 -0.155077E-06 0.249E-03 0.73 4.2 T 7 -143.5343249 -0.122026E-06 0.103E-03 0.73 10.1 T 8 -143.5343250 -0.283774E-07 0.495E-04 0.73 21.0 T 9 -143.5343250 -0.229218E-08 0.489E-04 0.73 21.2 T SCC iter. ... 0 min, 0.281 sec gradient ... 0 min, 0.081 sec * total energy : -141.3672907 Eh change -0.1887227E-03 Eh gradient norm : 0.0093266 Eh/α predicted -0.1635572E-03 ( -13.33%) displ. norm : 0.3731490 α lambda -0.3477916E-03 maximum displ.: 0.2053432 α in ANC's #2, #4, #8, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -143.5344026 -0.143534E+03 0.577E-02 0.73 0.0 T 2 -143.5343928 0.977348E-05 0.710E-02 0.73 1.0 T 3 -143.5344141 -0.213409E-04 0.281E-02 0.73 1.0 T 4 -143.5344117 0.245490E-05 0.210E-02 0.73 1.0 T 5 -143.5344158 -0.416762E-05 0.394E-03 0.73 2.6 T 6 -143.5344161 -0.220554E-06 0.232E-03 0.73 4.5 T 7 -143.5344161 -0.346006E-07 0.157E-03 0.73 6.6 T 8 -143.5344161 -0.806901E-08 0.567E-04 0.73 18.3 T 9 -143.5344161 -0.194862E-08 0.394E-04 0.73 26.3 T SCC iter. ... 0 min, 0.289 sec gradient ... 0 min, 0.087 sec * total energy : -141.3675081 Eh change -0.2173257E-03 Eh gradient norm : 0.0057420 Eh/α predicted -0.1981114E-03 ( -8.84%) displ. norm : 0.3464031 α lambda -0.2066020E-03 maximum displ.: 0.2041509 α in ANC's #2, #4, #8, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -143.5326400 -0.143533E+03 0.451E-02 0.73 0.0 T 2 -143.5326348 0.524446E-05 0.526E-02 0.73 1.0 T 3 -143.5326464 -0.116474E-04 0.221E-02 0.73 1.0 T 4 -143.5326451 0.127028E-05 0.158E-02 0.73 1.0 T 5 -143.5326476 -0.250553E-05 0.431E-03 0.73 2.4 T 6 -143.5326478 -0.168251E-06 0.122E-03 0.73 8.5 T 7 -143.5326478 -0.351488E-08 0.116E-03 0.73 8.9 T 8 -143.5326478 -0.106785E-07 0.537E-04 0.73 19.3 T 9 -143.5326478 -0.196533E-08 0.301E-04 0.73 34.5 T SCC iter. ... 0 min, 0.354 sec gradient ... 0 min, 0.076 sec * total energy : -141.3676657 Eh change -0.1576544E-03 Eh gradient norm : 0.0046695 Eh/α predicted -0.1156994E-03 ( -26.61%) displ. norm : 0.3612245 α lambda -0.2390940E-03 maximum displ.: 0.2282086 α in ANC's #2, #4, #8, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -143.5324733 -0.143532E+03 0.577E-02 0.74 0.0 T 2 -143.5324484 0.249653E-04 0.781E-02 0.74 1.0 T 3 -143.5324872 -0.388607E-04 0.280E-02 0.74 1.0 T 4 -143.5324808 0.644564E-05 0.239E-02 0.74 1.0 T 5 -143.5324887 -0.792732E-05 0.264E-03 0.74 3.9 T 6 -143.5324888 -0.121869E-06 0.315E-03 0.74 3.3 T 7 -143.5324889 -0.674851E-07 0.788E-04 0.74 13.2 T 8 -143.5324889 -0.129114E-07 0.461E-04 0.74 22.5 T SCC iter. ... 0 min, 0.361 sec gradient ... 0 min, 0.092 sec * total energy : -141.3678288 Eh change -0.1630732E-03 Eh gradient norm : 0.0044195 Eh/α predicted -0.1351480E-03 ( -17.12%) displ. norm : 0.4385736 α lambda -0.1763144E-03 maximum displ.: 0.2746848 α in ANC's #2, #4, #8, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -143.5303475 -0.143530E+03 0.613E-02 0.75 0.0 T 2 -143.5303151 0.323578E-04 0.737E-02 0.74 1.0 T 3 -143.5303713 -0.561911E-04 0.301E-02 0.74 1.0 T 4 -143.5303693 0.199630E-05 0.274E-02 0.74 1.0 T 5 -143.5303747 -0.542012E-05 0.754E-03 0.74 1.4 T 6 -143.5303752 -0.494546E-06 0.288E-03 0.74 3.6 T 7 -143.5303753 -0.490972E-07 0.134E-03 0.74 7.7 T 8 -143.5303753 -0.124556E-07 0.821E-04 0.74 12.6 T 9 -143.5303753 -0.812642E-08 0.565E-04 0.74 18.3 T SCC iter. ... 0 min, 0.340 sec gradient ... 0 min, 0.089 sec * total energy : -141.3679432 Eh change -0.1143686E-03 Eh gradient norm : 0.0061757 Eh/α predicted -0.1051155E-03 ( -8.09%) displ. norm : 0.3475853 α lambda -0.1999431E-03 maximum displ.: 0.2102682 α in ANC's #2, #4, #5, ... * RMSD in coord.: 0.5986257 α energy gain -0.3244689E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9465236331624778E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010106 0.010250 0.010365 0.010634 0.010696 0.010746 0.011045 0.011323 0.011353 0.011424 0.011521 Highest eigenvalues 2.165663 2.171963 2.187528 2.244787 2.261157 2.261744 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -143.5324753 -0.143532E+03 0.671E-02 0.75 0.0 T 2 -143.5324293 0.459751E-04 0.912E-02 0.74 1.0 T 3 -143.5324991 -0.697939E-04 0.325E-02 0.74 1.0 T 4 -143.5324908 0.824110E-05 0.318E-02 0.74 1.0 T 5 -143.5325009 -0.101090E-04 0.384E-03 0.74 2.7 T 6 -143.5325013 -0.394125E-06 0.373E-03 0.74 2.8 T 7 -143.5325014 -0.682351E-07 0.846E-04 0.74 12.3 T 8 -143.5325014 -0.109717E-07 0.527E-04 0.74 19.7 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.067 sec * total energy : -141.3680727 Eh change -0.1294934E-03 Eh gradient norm : 0.0049250 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0519991 α lambda -0.7003832E-04 maximum displ.: 0.0193100 α in ANC's #20, #2, #23, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -143.5333096 -0.143533E+03 0.156E-02 0.75 0.0 T 2 -143.5333092 0.408866E-06 0.194E-02 0.74 1.0 T 3 -143.5333106 -0.140964E-05 0.704E-03 0.74 1.5 T 4 -143.5333104 0.165247E-06 0.271E-03 0.74 3.8 T 5 -143.5333106 -0.188266E-06 0.310E-03 0.74 3.3 T 6 -143.5333107 -0.676347E-07 0.394E-04 0.74 26.3 T 7 -143.5333107 -0.174242E-08 0.249E-04 0.74 41.6 T SCC iter. ... 0 min, 0.180 sec gradient ... 0 min, 0.073 sec * total energy : -141.3681309 Eh change -0.5821289E-04 Eh gradient norm : 0.0024597 Eh/α predicted -0.3712154E-04 ( -36.23%) displ. norm : 0.1361403 α lambda -0.1090382E-03 maximum displ.: 0.0514095 α in ANC's #2, #20, #23, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -143.5343139 -0.143534E+03 0.332E-02 0.75 0.0 T 2 -143.5343112 0.273697E-05 0.415E-02 0.74 1.0 T 3 -143.5343175 -0.637884E-05 0.152E-02 0.74 1.0 T 4 -143.5343163 0.120155E-05 0.101E-02 0.75 1.0 T 5 -143.5343178 -0.147916E-05 0.380E-03 0.74 2.7 T 6 -143.5343179 -0.126863E-06 0.103E-03 0.74 10.1 T 7 -143.5343180 -0.123817E-07 0.532E-04 0.74 19.5 T 8 -143.5343180 -0.124183E-08 0.289E-04 0.74 35.9 T SCC iter. ... 0 min, 0.204 sec gradient ... 0 min, 0.073 sec * total energy : -141.3681996 Eh change -0.6870723E-04 Eh gradient norm : 0.0025558 Eh/α predicted -0.5553047E-04 ( -19.18%) displ. norm : 0.1187508 α lambda -0.5109653E-04 maximum displ.: 0.0511121 α in ANC's #2, #23, #20, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -143.5343298 -0.143534E+03 0.257E-02 0.75 0.0 T 2 -143.5343282 0.155503E-05 0.301E-02 0.74 1.0 T 3 -143.5343320 -0.377591E-05 0.129E-02 0.74 1.0 T 4 -143.5343310 0.961251E-06 0.125E-02 0.75 1.0 T 5 -143.5343323 -0.125779E-05 0.215E-03 0.75 4.8 T 6 -143.5343323 -0.727284E-07 0.860E-04 0.74 12.1 T 7 -143.5343324 -0.713564E-08 0.493E-04 0.75 21.0 T SCC iter. ... 0 min, 0.180 sec gradient ... 0 min, 0.066 sec * total energy : -141.3682323 Eh change -0.3272443E-04 Eh gradient norm : 0.0036942 Eh/α predicted -0.2591008E-04 ( -20.82%) displ. norm : 0.1996638 α lambda -0.7670701E-04 maximum displ.: 0.0889557 α in ANC's #2, #23, #20, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -143.5338094 -0.143534E+03 0.377E-02 0.75 0.0 T 2 -143.5338075 0.189002E-05 0.394E-02 0.74 1.0 T 3 -143.5338125 -0.497655E-05 0.203E-02 0.74 1.0 T 4 -143.5338110 0.143496E-05 0.147E-02 0.75 1.0 T 5 -143.5338131 -0.207838E-05 0.288E-03 0.75 3.6 T 6 -143.5338132 -0.101285E-06 0.115E-03 0.74 9.0 T 7 -143.5338132 -0.125364E-07 0.616E-04 0.74 16.8 T 8 -143.5338132 -0.344522E-08 0.258E-04 0.74 40.3 T SCC iter. ... 0 min, 0.205 sec gradient ... 0 min, 0.072 sec * total energy : -141.3682809 Eh change -0.4858980E-04 Eh gradient norm : 0.0037574 Eh/α predicted -0.3988325E-04 ( -17.92%) displ. norm : 0.1513997 α lambda -0.5674709E-04 maximum displ.: 0.0775182 α in ANC's #2, #23, #3, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -143.5335331 -0.143534E+03 0.267E-02 0.75 0.0 T 2 -143.5335320 0.112678E-05 0.259E-02 0.74 1.0 T 3 -143.5335347 -0.277563E-05 0.141E-02 0.75 1.0 T 4 -143.5335341 0.664921E-06 0.109E-02 0.75 1.0 T 5 -143.5335351 -0.106245E-05 0.110E-03 0.75 9.4 T 6 -143.5335352 -0.448829E-07 0.610E-04 0.74 17.0 T 7 -143.5335352 -0.106516E-07 0.383E-04 0.75 27.0 T SCC iter. ... 0 min, 0.183 sec gradient ... 0 min, 0.074 sec * total energy : -141.3683251 Eh change -0.4415393E-04 Eh gradient norm : 0.0022739 Eh/α predicted -0.2902784E-04 ( -34.26%) displ. norm : 0.1671273 α lambda -0.5713016E-04 maximum displ.: 0.0938734 α in ANC's #2, #3, #23, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -143.5336090 -0.143534E+03 0.289E-02 0.75 0.0 T 2 -143.5336075 0.156609E-05 0.322E-02 0.75 1.0 T 3 -143.5336108 -0.332496E-05 0.152E-02 0.75 1.0 T 4 -143.5336100 0.847283E-06 0.104E-02 0.75 1.0 T 5 -143.5336111 -0.119311E-05 0.156E-03 0.75 6.6 T 6 -143.5336112 -0.448274E-07 0.831E-04 0.75 12.5 T 7 -143.5336112 -0.676650E-08 0.504E-04 0.75 20.6 T SCC iter. ... 0 min, 0.181 sec gradient ... 0 min, 0.074 sec * total energy : -141.3683659 Eh change -0.4086262E-04 Eh gradient norm : 0.0017435 Eh/α predicted -0.2936375E-04 ( -28.14%) displ. norm : 0.2022556 α lambda -0.3138476E-04 maximum displ.: 0.1215130 α in ANC's #2, #3, #4, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -143.5337064 -0.143534E+03 0.329E-02 0.75 0.0 T 2 -143.5337032 0.319312E-05 0.418E-02 0.75 1.0 T 3 -143.5337083 -0.511220E-05 0.165E-02 0.75 1.0 T 4 -143.5337076 0.700702E-06 0.106E-02 0.75 1.0 T 5 -143.5337087 -0.110208E-05 0.191E-03 0.75 5.4 T 6 -143.5337088 -0.421754E-07 0.100E-03 0.75 10.4 T 7 -143.5337088 -0.488518E-08 0.447E-04 0.75 23.2 T 8 -143.5337088 -0.451365E-09 0.220E-04 0.75 47.2 T SCC iter. ... 0 min, 0.205 sec gradient ... 0 min, 0.068 sec * total energy : -141.3683985 Eh change -0.3256421E-04 Eh gradient norm : 0.0023963 Eh/α predicted -0.1598166E-04 ( -50.92%) displ. norm : 0.0827933 α lambda -0.2164981E-04 maximum displ.: 0.0539143 α in ANC's #2, #3, #4, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -143.5339268 -0.143534E+03 0.118E-02 0.75 0.0 T 2 -143.5339261 0.758291E-06 0.156E-02 0.75 1.0 T 3 -143.5339273 -0.119918E-05 0.591E-03 0.75 1.8 T 4 -143.5339271 0.211360E-06 0.411E-03 0.75 2.5 T 5 -143.5339273 -0.261020E-06 0.609E-04 0.75 17.0 T 6 -143.5339273 -0.945343E-08 0.413E-04 0.75 25.1 T SCC iter. ... 0 min, 0.156 sec gradient ... 0 min, 0.067 sec * total energy : -141.3684178 Eh change -0.1931603E-04 Eh gradient norm : 0.0017971 Eh/α predicted -0.1089978E-04 ( -43.57%) displ. norm : 0.2001236 α lambda -0.3723600E-04 maximum displ.: 0.1298114 α in ANC's #2, #3, #4, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -143.5343883 -0.143534E+03 0.271E-02 0.75 0.0 T 2 -143.5343827 0.556464E-05 0.363E-02 0.75 1.0 T 3 -143.5343921 -0.939063E-05 0.138E-02 0.75 1.0 T 4 -143.5343889 0.323262E-05 0.946E-03 0.75 1.1 T 5 -143.5343924 -0.349230E-05 0.176E-03 0.75 5.9 T 6 -143.5343924 -0.638530E-07 0.128E-03 0.75 8.1 T 7 -143.5343925 -0.384117E-07 0.507E-04 0.75 20.4 T 8 -143.5343925 -0.208667E-08 0.262E-04 0.75 39.5 T SCC iter. ... 0 min, 0.205 sec gradient ... 0 min, 0.073 sec * total energy : -141.3684570 Eh change -0.3915939E-04 Eh gradient norm : 0.0014714 Eh/α predicted -0.1895001E-04 ( -51.61%) displ. norm : 0.1637507 α lambda -0.1948321E-04 maximum displ.: 0.1081337 α in ANC's #2, #4, #3, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -143.5340675 -0.143534E+03 0.208E-02 0.75 0.0 T 2 -143.5340666 0.882377E-06 0.254E-02 0.75 1.0 T 3 -143.5340685 -0.188168E-05 0.102E-02 0.75 1.0 T 4 -143.5340683 0.236124E-06 0.562E-03 0.75 1.8 T 5 -143.5340686 -0.379414E-06 0.124E-03 0.75 8.4 T 6 -143.5340687 -0.207615E-07 0.598E-04 0.75 17.3 T 7 -143.5340687 -0.387382E-08 0.335E-04 0.75 31.0 T SCC iter. ... 0 min, 0.181 sec gradient ... 0 min, 0.066 sec * total energy : -141.3684813 Eh change -0.2432337E-04 Eh gradient norm : 0.0015177 Eh/α predicted -0.9858000E-05 ( -59.47%) displ. norm : 0.1727476 α lambda -0.2124125E-04 maximum displ.: 0.1143121 α in ANC's #2, #4, #3, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -143.5341586 -0.143534E+03 0.231E-02 0.76 0.0 T 2 -143.5341576 0.972775E-06 0.281E-02 0.76 1.0 T 3 -143.5341597 -0.212878E-05 0.106E-02 0.76 1.0 T 4 -143.5341593 0.431260E-06 0.918E-03 0.76 1.1 T 5 -143.5341599 -0.573838E-06 0.114E-03 0.76 9.1 T 6 -143.5341599 -0.353513E-07 0.488E-04 0.76 21.2 T 7 -143.5341599 -0.217921E-08 0.432E-04 0.76 24.0 T SCC iter. ... 0 min, 0.179 sec gradient ... 0 min, 0.075 sec * total energy : -141.3685077 Eh change -0.2638254E-04 Eh gradient norm : 0.0012457 Eh/α predicted -0.1076186E-04 ( -59.21%) displ. norm : 0.2060722 α lambda -0.2338503E-04 maximum displ.: 0.1366355 α in ANC's #2, #4, #3, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -143.5343658 -0.143534E+03 0.287E-02 0.76 0.0 T 2 -143.5343635 0.237435E-05 0.362E-02 0.76 1.0 T 3 -143.5343682 -0.478746E-05 0.137E-02 0.76 1.0 T 4 -143.5343674 0.826192E-06 0.131E-02 0.76 1.0 T 5 -143.5343686 -0.114303E-05 0.164E-03 0.76 6.3 T 6 -143.5343686 -0.686938E-07 0.820E-04 0.76 12.6 T 7 -143.5343686 -0.507916E-08 0.656E-04 0.76 15.8 T SCC iter. ... 0 min, 0.177 sec gradient ... 0 min, 0.072 sec * total energy : -141.3685351 Eh change -0.2748531E-04 Eh gradient norm : 0.0009821 Eh/α predicted -0.1191614E-04 ( -56.65%) displ. norm : 0.2008449 α lambda -0.1861706E-04 maximum displ.: 0.1348958 α in ANC's #2, #4, #3, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -143.5340968 -0.143534E+03 0.290E-02 0.76 0.0 T 2 -143.5340955 0.134343E-05 0.336E-02 0.76 1.0 T 3 -143.5340985 -0.301225E-05 0.135E-02 0.76 1.0 T 4 -143.5340977 0.862308E-06 0.133E-02 0.76 1.0 T 5 -143.5340987 -0.108797E-05 0.165E-03 0.76 6.3 T 6 -143.5340988 -0.533631E-07 0.589E-04 0.76 17.6 T 7 -143.5340988 -0.410427E-08 0.705E-04 0.76 14.7 T SCC iter. ... 0 min, 0.178 sec gradient ... 0 min, 0.062 sec * total energy : -141.3685577 Eh change -0.2257508E-04 Eh gradient norm : 0.0009516 Eh/α predicted -0.9478594E-05 ( -58.01%) displ. norm : 0.1688689 α lambda -0.1407060E-04 maximum displ.: 0.1162340 α in ANC's #2, #4, #3, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -143.5343450 -0.143534E+03 0.254E-02 0.76 0.0 T 2 -143.5343437 0.133306E-05 0.304E-02 0.76 1.0 T 3 -143.5343462 -0.254932E-05 0.120E-02 0.76 1.0 T 4 -143.5343456 0.621305E-06 0.115E-02 0.76 1.0 T 5 -143.5343464 -0.814716E-06 0.124E-03 0.76 8.4 T 6 -143.5343465 -0.291026E-07 0.638E-04 0.76 16.3 T 7 -143.5343465 -0.391202E-08 0.505E-04 0.76 20.5 T SCC iter. ... 0 min, 0.179 sec gradient ... 0 min, 0.071 sec * total energy : -141.3685752 Eh change -0.1751941E-04 Eh gradient norm : 0.0007236 Eh/α predicted -0.7129110E-05 ( -59.31%) displ. norm : 0.1413202 α lambda -0.1146781E-04 maximum displ.: 0.0995608 α in ANC's #2, #3, #4, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -143.5342678 -0.143534E+03 0.212E-02 0.76 0.0 T 2 -143.5342672 0.631087E-06 0.230E-02 0.76 1.0 T 3 -143.5342684 -0.121338E-05 0.109E-02 0.76 1.0 T 4 -143.5342682 0.213860E-06 0.839E-03 0.76 1.2 T 5 -143.5342686 -0.382393E-06 0.648E-04 0.76 16.0 T 6 -143.5342686 -0.471132E-08 0.536E-04 0.76 19.4 T SCC iter. ... 0 min, 0.153 sec gradient ... 0 min, 0.072 sec * total energy : -141.3685895 Eh change -0.1429113E-04 Eh gradient norm : 0.0005033 Eh/α predicted -0.5787204E-05 ( -59.50%) displ. norm : 0.1269816 α lambda -0.1022357E-04 maximum displ.: 0.0904576 α in ANC's #2, #3, #4, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -143.5343464 -0.143534E+03 0.199E-02 0.76 0.0 T 2 -143.5343456 0.757814E-06 0.230E-02 0.76 1.0 T 3 -143.5343469 -0.127434E-05 0.101E-02 0.76 1.0 T 4 -143.5343467 0.165396E-06 0.752E-03 0.76 1.4 T 5 -143.5343470 -0.303422E-06 0.590E-04 0.76 17.6 T 6 -143.5343470 -0.404683E-08 0.531E-04 0.76 19.5 T SCC iter. ... 0 min, 0.154 sec gradient ... 0 min, 0.067 sec * total energy : -141.3686023 Eh change -0.1281192E-04 Eh gradient norm : 0.0005199 Eh/α predicted -0.5151373E-05 ( -59.79%) displ. norm : 0.1264474 α lambda -0.9898951E-05 maximum displ.: 0.0890808 α in ANC's #2, #3, #4, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -143.5344365 -0.143534E+03 0.191E-02 0.76 0.0 T 2 -143.5344361 0.423747E-06 0.191E-02 0.76 1.0 T 3 -143.5344368 -0.790262E-06 0.109E-02 0.76 1.0 T 4 -143.5344368 0.493214E-07 0.642E-03 0.76 1.6 T 5 -143.5344370 -0.242782E-06 0.666E-04 0.76 15.6 T 6 -143.5344370 -0.631843E-08 0.520E-04 0.76 20.0 T SCC iter. ... 0 min, 0.155 sec gradient ... 0 min, 0.072 sec * total energy : -141.3686151 Eh change -0.1278074E-04 Eh gradient norm : 0.0006186 Eh/α predicted -0.4986368E-05 ( -60.99%) displ. norm : 0.1378706 α lambda -0.1064003E-04 maximum displ.: 0.0954936 α in ANC's #2, #3, #5, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -143.5343859 -0.143534E+03 0.209E-02 0.77 0.0 T 2 -143.5343855 0.441387E-06 0.202E-02 0.77 1.0 T 3 -143.5343863 -0.802967E-06 0.125E-02 0.77 1.0 T 4 -143.5343862 0.322916E-07 0.665E-03 0.77 1.6 T 5 -143.5343865 -0.296940E-06 0.730E-04 0.77 14.2 T 6 -143.5343865 -0.803959E-08 0.551E-04 0.77 18.8 T SCC iter. ... 0 min, 0.156 sec gradient ... 0 min, 0.065 sec * total energy : -141.3686293 Eh change -0.1413951E-04 Eh gradient norm : 0.0006107 Eh/α predicted -0.5368096E-05 ( -62.03%) displ. norm : 0.1637433 α lambda -0.1255412E-04 maximum displ.: 0.1111392 α in ANC's #2, #5, #3, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -143.5345486 -0.143535E+03 0.254E-02 0.77 0.0 T 2 -143.5345480 0.578544E-06 0.242E-02 0.77 1.0 T 3 -143.5345490 -0.104519E-05 0.153E-02 0.77 1.0 T 4 -143.5345490 0.405927E-07 0.760E-03 0.77 1.4 T 5 -143.5345494 -0.425116E-06 0.924E-04 0.77 11.2 T 6 -143.5345494 -0.133894E-07 0.623E-04 0.77 16.6 T SCC iter. ... 0 min, 0.155 sec gradient ... 0 min, 0.073 sec * total energy : -141.3686454 Eh change -0.1610710E-04 Eh gradient norm : 0.0005311 Eh/α predicted -0.6354164E-05 ( -60.55%) displ. norm : 0.1834944 α lambda -0.1271532E-04 maximum displ.: 0.1239398 α in ANC's #2, #5, #3, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -143.5345792 -0.143535E+03 0.277E-02 0.77 0.0 T 2 -143.5345788 0.382731E-06 0.236E-02 0.77 1.0 T 3 -143.5345794 -0.611397E-06 0.179E-02 0.77 1.0 T 4 -143.5345796 -0.209999E-06 0.782E-03 0.77 1.3 T 5 -143.5345800 -0.395201E-06 0.880E-04 0.77 11.8 T 6 -143.5345800 -0.112781E-07 0.647E-04 0.77 16.0 T SCC iter. ... 0 min, 0.156 sec gradient ... 0 min, 0.065 sec * total energy : -141.3686614 Eh change -0.1600891E-04 Eh gradient norm : 0.0004982 Eh/α predicted -0.6457780E-05 ( -59.66%) displ. norm : 0.1670061 α lambda -0.1054926E-04 maximum displ.: 0.1128901 α in ANC's #2, #5, #3, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -143.5345326 -0.143535E+03 0.254E-02 0.77 0.0 T 2 -143.5345322 0.425686E-06 0.223E-02 0.77 1.0 T 3 -143.5345328 -0.608053E-06 0.160E-02 0.77 1.0 T 4 -143.5345329 -0.131895E-06 0.789E-03 0.77 1.3 T 5 -143.5345333 -0.339749E-06 0.693E-04 0.77 15.0 T 6 -143.5345333 -0.705583E-08 0.596E-04 0.77 17.4 T SCC iter. ... 0 min, 0.154 sec gradient ... 0 min, 0.076 sec * total energy : -141.3686751 Eh change -0.1367369E-04 Eh gradient norm : 0.0005147 Eh/α predicted -0.5345028E-05 ( -60.91%) displ. norm : 0.1546697 α lambda -0.9865789E-05 maximum displ.: 0.1041010 α in ANC's #2, #5, #3, ... * RMSD in coord.: 0.2934332 α energy gain -0.7318826E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9673503640940273E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010135 0.010269 0.010377 0.010636 0.010681 0.010862 0.011092 0.011304 0.011371 0.011448 0.011611 Highest eigenvalues 2.165562 2.170726 2.190147 2.246582 2.260258 2.264488 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -143.5347031 -0.143535E+03 0.228E-02 0.77 0.0 T 2 -143.5347026 0.426996E-06 0.195E-02 0.77 1.0 T 3 -143.5347031 -0.434747E-06 0.147E-02 0.77 1.0 T 4 -143.5347033 -0.196784E-06 0.817E-03 0.77 1.3 T 5 -143.5347036 -0.329260E-06 0.661E-04 0.77 15.7 T 6 -143.5347036 -0.780881E-08 0.554E-04 0.77 18.7 T SCC iter. ... 0 min, 0.156 sec gradient ... 0 min, 0.073 sec * total energy : -141.3686879 Eh change -0.1280070E-04 Eh gradient norm : 0.0005011 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0236182 α lambda -0.2125012E-06 maximum displ.: 0.0137497 α in ANC's #2, #9, #4, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -143.5346544 -0.143535E+03 0.468E-03 0.77 0.0 T 2 -143.5346543 0.109843E-06 0.573E-03 0.77 1.8 T 3 -143.5346545 -0.208876E-06 0.239E-03 0.77 4.3 T 4 -143.5346545 0.176570E-07 0.224E-03 0.77 4.6 T 5 -143.5346545 -0.317897E-07 0.299E-04 0.77 34.7 T 6 -143.5346545 -0.256730E-08 0.143E-04 0.77 72.4 T SCC iter. ... 0 min, 0.153 sec gradient ... 0 min, 0.072 sec * total energy : -141.3686922 Eh change -0.4387264E-05 Eh gradient norm : 0.0003862 Eh/α predicted -0.1741054E-05 ( -60.32%) displ. norm : 0.1024957 α lambda -0.1222417E-04 maximum displ.: 0.0557388 α in ANC's #2, #9, #4, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 44 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0331960 Eh -20.8308 kcal/mol total RMSD : 0.7714686 a0 0.4082 Å total power (kW/mol): -1.9808175 (step) -6.0081 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 14.507 sec optimizer setup ... 0 min, 0.001 sec ( 0.009%) model hessian ... 0 min, 0.743 sec ( 5.125%) ANC generation ... 0 min, 0.045 sec ( 0.310%) coordinate transformation ... 0 min, 0.007 sec ( 0.046%) single point calculation ... 0 min, 13.652 sec ( 94.111%) optimization log ... 0 min, 0.021 sec ( 0.143%) hessian update ... 0 min, 0.004 sec ( 0.030%) rational function ... 0 min, 0.018 sec ( 0.123%) ================ final structure: ================ 93 xtb: 6.5.1 (b24c23e) N -2.70806885883820 3.82915575239327 6.08878845433504 Mo -1.73508667018789 2.19025197814998 5.70169674635466 N -2.42957300581533 1.35693184962551 7.26839595699570 C -1.67281781280708 1.62228112910636 8.48058245583465 C -1.20089725660120 3.07623251227560 8.46941767426877 N -0.51187857414850 3.32204601746456 7.19001367003624 C -0.56592778077449 4.74139484640279 6.80998691988681 C -1.93196398800053 5.04615742526003 6.14152766367414 C 0.89415158312570 2.87275343672839 7.29963661257548 C 1.18301191133801 1.99065672085037 6.09534387641463 N -0.01700741930759 1.22594118270493 5.92172193141543 H -1.75484583832895 5.41065671889438 5.12160085593296 H -2.45224406314277 5.83671894909051 6.69301231989085 H 0.23161352488331 4.92570058629722 6.08867042369830 H -0.40202773165744 5.37590671364801 7.68917374401021 H 2.05905701441081 1.35828365599968 6.28451110575424 H 1.38598551472979 2.60536931017582 5.19600469159019 H 1.00897666099613 2.26577443723463 8.19995797141915 H 1.57751368463078 3.72235247317895 7.36580623936190 H -2.25606564032255 1.43853076035534 9.38995431832769 H -0.79996587638029 0.94788546250920 8.50443040089383 H -2.06198974689470 3.74401327985618 8.55018011047732 H -0.53516746895591 3.28337272613511 9.31588378885412 C -3.99866907797531 3.90247684433079 6.74685886401148 C -5.05196244326823 3.20543686923105 5.94883105685794 C -6.26078008323137 3.69430108493576 5.67192059147439 C -7.21263449821597 2.96136836135856 4.84974592815626 N -6.72788172841547 1.95295224897477 4.14229245504907 C -7.54933730388500 1.31477148222679 3.31188345082632 N -8.80820178921326 1.56892082119887 3.09851515829597 C -9.36139739645518 2.56121451157244 3.83105627745771 C -10.73072909964399 2.84961621754822 3.66365638877283 C -11.31622841702070 3.83835419511836 4.40391852358104 C -10.56375575230060 4.57224940951962 5.33517115672315 C -9.23116206387556 4.31934387523264 5.51340319021417 C -8.59104242647211 3.31425214267761 4.76197386602118 C 0.08247593634464 0.12815864465407 4.99497070025733 C -0.81261121398510 -0.94447214127614 5.53194871132924 C -2.07742619665720 -1.12705458588771 5.15885654885707 C -2.79831072915533 -0.32789053070085 4.17105204462089 N -2.87174429334172 1.00124526888609 4.31846133414165 C -3.60793368507586 1.67294168777380 3.38729675748779 N -4.21235673239631 1.17834129489386 2.36399269278688 C -4.16405451905152 -0.16421973240131 2.17222985225641 C -4.81177069518885 -0.73941063319658 1.06819095803335 C -4.74998005377761 -2.09660469870328 0.87719057203017 C -4.03344358678175 -2.91007277496086 1.76725018467369 C -3.38906529431280 -2.37119986644244 2.85068688272883 C -3.44961684797862 -0.98277739116894 3.08599028005083 C -3.50594792527501 0.41459073883459 7.49284522214542 C -4.63687512650868 0.97259397124169 8.30123876141910 C -5.94720602796180 0.88117823791762 8.04229014582265 C -6.59297140207211 0.20658142840299 6.93171349754812 N -5.87216080076815 -0.59497173782239 6.16122766539053 C -6.49056375250264 -1.26391505545864 5.19094862347164 N -7.76354015756435 -1.27974514794554 4.92591953908852 C -8.54361300325561 -0.45724863387673 5.66358013585992 C -9.92563427082785 -0.41576780668213 5.39296849721059 C -10.73399967956421 0.43628838918795 6.09199315764435 C -10.19395631072665 1.27683478525536 7.07693436495865 C -8.85691953364950 1.24734142115501 7.36787667367198 C -7.99438108544693 0.36634751130055 6.68658460311898 H -4.29739870277026 4.94661016791506 6.90010652024522 H -3.97373070970613 3.41070559107329 7.73681986147668 H -4.80334061349011 2.21523496697607 5.58896378624246 H -6.56587396877542 4.66422408859361 6.03526923942757 H -7.10713593071101 0.50704316912086 2.74275285196907 H -11.28483790987797 2.26450329371613 2.94683883058187 H -12.36547991002034 4.06018451369423 4.27914020342079 H -11.04876365175741 5.34401750046493 5.91379262210973 H -8.67064937631949 4.88625116031816 6.23986131856241 H 1.11459352576396 -0.24377190377364 4.96130350719533 H -0.20622841102194 0.41070832986305 3.95865045941899 H -0.38109756259840 -1.58649709671843 6.28803719387933 H -2.64883066278644 -1.95063283335338 5.56815424146068 H -3.68014371463795 2.74927712495968 3.51697279574657 H -5.34972432280960 -0.09130756823971 0.39443598338026 H -5.25118552764298 -2.54695978571211 0.03421785381785 H -3.98996193611316 -3.97382253054500 1.59034121097791 H -2.83014123440959 -3.00292046413538 3.52277837064088 H -3.12569796536667 -0.47287738511120 8.02933459098531 H -3.90937027339013 0.07315420905192 6.53820819442191 H -4.35233772776030 1.52193682238785 9.19080262361464 H -6.62597853928991 1.35300288374364 8.73795997619747 H -5.85651609348828 -1.89099206199877 4.57351111010497 H -10.30498006527326 -1.05639927980184 4.61279236617513 H -11.79240958260110 0.47455420133251 5.88430801511930 H -10.84514355663059 1.95506284143254 7.60689647480538 H -8.46587626338438 1.91492347146930 8.11951814541995 N -1.08924003049935 2.91892895315093 4.21173015565541 N -0.70191770011869 3.44048776051095 3.10566142575320 H -1.25567573450048 4.17004969621808 2.65401905473265 H -0.04629794251159 2.94443453215251 2.49897977041614 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9449 N1-C8=1.4444 N1-C24=1.4505 Mo2-N1=1.9449 Mo2-N3=1.9056 Mo2-C4=2.8370 Mo2-N6=2.2343 Mo2-N11=1.9824 Mo2-C37=2.8382 Mo2-N41=2.1492 Mo2-N90=1.7799 N3-Mo2=1.9056 N3-C4=1.4534 N3-C50=1.4481 C4-Mo2=2.8370 C4-N3=1.4534 C4-C5=1.5287 C4-H20=1.0959 C4-H21=1.1033 C5-C4=1.5287 C5-N6=1.4738 C5-H22=1.0927 C5-H23=1.0966 N6-Mo2=2.2343 N6-C5=1.4738 N6-C7=1.4703 N6-C9=1.4801 C7-N6=1.4703 C7-C8=1.5511 C7-H14=1.0910 C7-H15=1.0966 C8-N1=1.4444 C8-C7=1.5511 C8-H12=1.0975 C8-H13=1.0954 C9-N6=1.4801 C9-C10=1.5205 C9-H18=1.0919 C9-H19=1.0923 C10-C9=1.5205 C10-N11=1.4335 C10-H16=1.0969 C10-H17=1.1081 N11-Mo2=1.9824 N11-C10=1.4335 N11-C37=1.4401 H12-C8=1.0975 H13-C8=1.0954 H14-C7=1.0910 H15-C7=1.0966 H16-C10=1.0969 H17-C10=1.1081 H18-C9=1.0919 H19-C9=1.0923 H20-C4=1.0959 H21-C4=1.1033 H22-C5=1.0927 H23-C5=1.0966 C24-N1=1.4505 C24-C25=1.4940 C24-H63=1.0968 C24-H64=1.1057 C25-C24=1.4940 C25-C26=1.3330 C25-H65=1.0825 C26-C25=1.3330 C26-C27=1.4557 C26-H66=1.0797 C27-C26=1.4557 C27-N28=1.3238 C27-C36=1.4256 N28-C27=1.3238 N28-C29=1.3310 C29-N28=1.3310 C29-N30=1.3019 C29-H67=1.0825 N30-C29=1.3019 N30-C31=1.3518 C31-N30=1.3518 C31-C32=1.4094 C31-C36=1.4238 C32-C31=1.4094 C32-C33=1.3669 C32-H68=1.0785 C33-C32=1.3669 C33-C34=1.4043 C33-H69=1.0797 C34-C33=1.4043 C34-C35=1.3680 C34-H70=1.0797 C35-C34=1.3680 C35-C36=1.4088 C35-H71=1.0786 C36-C27=1.4256 C36-C31=1.4238 C36-C35=1.4088 C37-Mo2=2.8382 C37-N11=1.4401 C37-C38=1.4967 C37-H72=1.0976 C37-H73=1.1123 C38-C37=1.4967 C38-C39=1.3313 C38-H74=1.0817 C39-C38=1.3313 C39-C40=1.4609 C39-H75=1.0827 C40-C39=1.4609 C40-N41=1.3393 C40-C49=1.4249 N41-Mo2=2.1492 N41-C40=1.3393 N41-C42=1.3639 C42-N41=1.3639 C42-N43=1.2873 C42-H76=1.0865 N43-C42=1.2873 N43-C44=1.3570 C44-N43=1.3570 C44-C45=1.4033 C44-C49=1.4197 C45-C44=1.4033 C45-C46=1.3720 C45-H77=1.0786 C46-C45=1.3720 C46-C47=1.4026 C46-H78=1.0792 C47-C46=1.4026 C47-C48=1.3709 C47-H79=1.0792 C48-C47=1.3709 C48-C49=1.4095 C48-H80=1.0785 C49-C40=1.4249 C49-C44=1.4197 C49-C48=1.4095 C50-N3=1.4481 C50-C51=1.4980 C50-H81=1.1045 C50-H82=1.0912 C51-C50=1.4980 C51-C52=1.3388 C51-H83=1.0835 C52-C51=1.3388 C52-C53=1.4510 C52-H84=1.0804 C53-C52=1.4510 C53-N54=1.3250 C53-C62=1.4316 N54-C53=1.3250 N54-C55=1.3309 C55-N54=1.3309 C55-N56=1.3004 C55-H85=1.0847 N56-C55=1.3004 N56-C57=1.3525 C57-N56=1.3525 C57-C58=1.4089 C57-C62=1.4236 C58-C57=1.4089 C58-C59=1.3668 C58-H86=1.0784 C59-C58=1.3668 C59-C60=1.4030 C59-H87=1.0793 C60-C59=1.4030 C60-C61=1.3686 C60-H88=1.0793 C61-C60=1.3686 C61-C62=1.4086 C61-H89=1.0787 C62-C53=1.4316 C62-C57=1.4236 C62-C61=1.4086 H63-C24=1.0968 H64-C24=1.1057 H65-C25=1.0825 H66-C26=1.0797 H67-C29=1.0825 H68-C32=1.0785 H69-C33=1.0797 H70-C34=1.0797 H71-C35=1.0786 H72-C37=1.0976 H73-C37=1.1123 H74-C38=1.0817 H75-C39=1.0827 H76-C42=1.0865 H77-C45=1.0786 H78-C46=1.0792 H79-C47=1.0792 H80-C48=1.0785 H81-C50=1.1045 H82-C50=1.0912 H83-C51=1.0835 H84-C52=1.0804 H85-C55=1.0847 H86-C58=1.0784 H87-C59=1.0793 H88-C60=1.0793 H89-C61=1.0787 N90-Mo2=1.7799 N90-N91=1.2827 N91-N90=1.2827 N91-H92=1.0212 N91-H93=1.0217 H92-N91=1.0212 H93-N91=1.0217 C H Rav=1.0887 sigma=0.0098 Rmin=1.0784 Rmax=1.1123 39 C C Rav=1.4206 sigma=0.0551 Rmin=1.3313 Rmax=1.5511 33 N H Rav=1.0215 sigma=0.0003 Rmin=1.0212 Rmax=1.0217 2 N C Rav=1.3838 sigma=0.0649 Rmin=1.2873 Rmax=1.4801 21 N N Rav=1.2827 sigma=0.0000 Rmin=1.2827 Rmax=1.2827 1 Mo C Rav=2.8376 sigma=0.0006 Rmin=2.8370 Rmax=2.8382 2 Mo N Rav=1.9994 sigma=0.1516 Rmin=1.7799 Rmax=2.2343 6 selected bond angles (degree) -------------------- C8-N1-Mo2=116.65 C24-N1-Mo2=125.31 C24-N1-C8=114.77 N3-Mo2-N1= 91.29 C4-Mo2-N1= 89.13 C4-Mo2-N3= 27.77 N6-Mo2-N1= 73.41 N6-Mo2-N3= 82.73 N6-Mo2-C4= 55.73 N11-Mo2-N1=145.22 N11-Mo2-N3= 90.68 N11-Mo2-C4= 76.99 N11-Mo2-N6= 72.42 C37-Mo2-N1=169.17 C37-Mo2-N3= 96.91 C37-Mo2-C4= 94.84 C37-Mo2-N6=100.56 C37-Mo2-N11= 28.26 N41-Mo2-N1=109.25 N41-Mo2-N3= 95.42 N41-Mo2-C4=122.09 N41-Mo2-N6=176.84 N41-Mo2-N11=105.11 N41-Mo2-C37= 77.08 N90-Mo2-N1= 90.18 N90-Mo2-N3=178.18 N90-Mo2-C4=153.37 N90-Mo2-N6= 98.72 N90-Mo2-N11= 88.72 N90-Mo2-C37= 81.76 N90-Mo2-N41= 83.09 C4-N3-Mo2=114.59 C50-N3-Mo2=133.07 C50-N3-C4=112.12 N3-C4-Mo2= 37.65 C5-C4-Mo2= 79.00 C5-C4-N3=109.16 H20-C4-Mo2=146.59 H20-C4-N3=112.60 H20-C4-C5=109.26 H21-C4-Mo2= 99.26 H21-C4-N3=108.56 H21-C4-C5=109.71 H21-C4-H20=107.50 N6-C5-C4=108.02 H22-C5-C4=109.72 H22-C5-N6=109.31 H23-C5-C4=111.19 H23-C5-N6=110.78 H23-C5-H22=107.81 C5-N6-Mo2=103.76 C7-N6-Mo2=107.26 C7-N6-C5=111.60 C9-N6-Mo2=114.56 C9-N6-C5=109.22 C9-N6-C7=110.31 C8-C7-N6=109.48 H14-C7-N6=107.88 H14-C7-C8=109.01 H15-C7-N6=110.23 H15-C7-C8=111.31 H15-C7-H14=108.85 C7-C8-N1=108.87 H12-C8-N1=109.43 H12-C8-C7=108.88 H13-C8-N1=111.79 H13-C8-C7=110.07 H13-C8-H12=107.75 C10-C9-N6=107.33 H18-C9-N6=109.25 H18-C9-C10=108.10 H19-C9-N6=111.26 H19-C9-C10=112.36 H19-C9-H18=108.46 N11-C10-C9=104.26 H16-C10-C9=110.46 H16-C10-N11=112.45 H17-C10-C9=110.84 H17-C10-N11=110.55 H17-C10-H16=108.27 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=125.92 N3-Mo2-N1-C24=327.52 C4-Mo2-N1-C8= 98.23 C4-Mo2-N1-C24=299.83 N6-Mo2-N1-C8= 43.90 N6-Mo2-N1-C24=245.50 N11-Mo2-N1-C8= 32.86 N11-Mo2-N1-C24=234.46 C37-Mo2-N1-C8=346.55 C37-Mo2-N1-C24=188.15 N41-Mo2-N1-C8=222.11 N41-Mo2-N1-C24= 63.71 N90-Mo2-N1-C8=304.85 N90-Mo2-N1-C24=146.45 C4-N3-Mo2-N1=274.34 C4-N3-Mo2-N6=347.43 C4-N3-Mo2-N11= 59.61 C4-N3-Mo2-C37= 87.26 C4-N3-Mo2-N41=164.86 C4-N3-Mo2-N90=130.18 C50-N3-Mo2-N1=100.27 C50-N3-Mo2-C4=185.94 C50-N3-Mo2-N6=173.37 C50-N3-Mo2-N11=245.55 C50-N3-Mo2-C37=273.19 C50-N3-Mo2-N41=350.80 C50-N3-Mo2-N90=316.12 Mo2-C4-N3-C50=175.32 C5-C4-N3-Mo2= 38.62 C5-C4-N3-C50=213.94 H20-C4-N3-Mo2=160.15 H20-C4-N3-C50=335.48 H21-C4-N3-Mo2=279.06 H21-C4-N3-C50= 94.38 N6-C5-C4-Mo2=330.75 N6-C5-C4-N3=307.89 N6-C5-C4-H20=184.35 N6-C5-C4-H21= 66.74 H22-C5-C4-Mo2= 89.82 H22-C5-C4-N3= 66.97 H22-C5-C4-H20=303.43 H22-C5-C4-H21=185.82 H23-C5-C4-Mo2=209.00 H23-C5-C4-N3=186.14 H23-C5-C4-H20= 62.61 H23-C5-C4-H21=305.00 C5-N6-Mo2-N1= 77.71 C5-N6-Mo2-N3=344.17 C5-N6-Mo2-C4=337.12 C5-N6-Mo2-N11=251.13 C5-N6-Mo2-C37=248.45 C5-N6-Mo2-N41=289.99 C5-N6-Mo2-N90=165.28 C7-N6-Mo2-N1=319.48 C7-N6-Mo2-N3=225.94 C7-N6-Mo2-C4=218.89 C7-N6-Mo2-N11=132.90 C7-N6-Mo2-C37=130.22 C7-N6-Mo2-N41=171.76 C7-N6-Mo2-N90= 47.05 C9-N6-Mo2-N1=196.69 C9-N6-Mo2-N3=103.15 C9-N6-Mo2-C4= 96.10 C9-N6-Mo2-N11= 10.11 C9-N6-Mo2-C37= 7.43 C9-N6-Mo2-N41= 48.97 C9-N6-Mo2-N90=284.26 Mo2-N6-C5-C4= 38.84 Mo2-N6-C5-H22=279.50 Mo2-N6-C5-H23=160.84 C7-N6-C5-C4=154.02 C7-N6-C5-H22= 34.68 C7-N6-C5-H23=276.02 C9-N6-C5-C4=276.25 C9-N6-C5-H22=156.92 C9-N6-C5-H23= 38.25 C8-C7-N6-Mo2= 31.38 C8-C7-N6-C5=278.37 C8-C7-N6-C9=156.76 H14-C7-N6-Mo2=272.88 H14-C7-N6-C5=159.87 H14-C7-N6-C9= 38.27 H15-C7-N6-Mo2=154.15 H15-C7-N6-C5= 41.14 H15-C7-N6-C9=279.53 C7-C8-N1-Mo2=321.89 C7-C8-N1-C24=122.57 H12-C8-N1-Mo2= 80.78 H12-C8-N1-C24=241.46 H13-C8-N1-Mo2=200.07 H13-C8-N1-C24= 0.75 N1-C8-C7-N6=359.17 N1-C8-C7-H14=116.96 N1-C8-C7-H15=237.04 H12-C8-C7-N6=239.93 H12-C8-C7-H14=357.73 H12-C8-C7-H15=117.80 H13-C8-C7-N6=122.03 H13-C8-C7-H14=239.82 H13-C8-C7-H15=359.90 C10-C9-N6-Mo2= 14.32 C10-C9-N6-C5=130.18 C10-C9-N6-C7=253.19 H18-C9-N6-Mo2=257.34 H18-C9-N6-C5= 13.20 H18-C9-N6-C7=136.21 H19-C9-N6-Mo2=137.62 H19-C9-N6-C5=253.48 H19-C9-N6-C7= 16.49 N11-C10-C9-N6=320.67 N11-C10-C9-H18= 78.40 N11-C10-C9-H19=198.05 H16-C10-C9-N6=199.64 H16-C10-C9-H18=317.38 H16-C10-C9-H19= 77.02 H17-C10-C9-N6= 79.64 H17-C10-C9-H18=197.37 H17-C10-C9-H19=317.01 CMA Distance (Angstroems) --------------------------- R(CMA): 4.6169 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 255 : : # atomic orbitals 254 : : # shells 146 : : # electrons 262 : : 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 -143.5346545 -0.143535E+03 0.107E-04 0.77 0.0 T 2 -143.5346545 0.124743E-09 0.216E-04 0.77 47.9 T 3 -143.5346545 -0.202732E-09 0.223E-05 0.77 465.1 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7309673 -19.8906 ... ... ... ... 125 2.0000 -0.4125889 -11.2271 126 2.0000 -0.3879161 -10.5557 127 2.0000 -0.3865197 -10.5177 128 2.0000 -0.3821642 -10.3992 129 2.0000 -0.3750303 -10.2051 130 2.0000 -0.3672446 -9.9932 131 2.0000 -0.3588762 -9.7655 (HOMO) 132 0.0000 -0.3304955 -8.9932 (LUMO) 133 -0.3218678 -8.7585 134 -0.3176245 -8.6430 135 -0.2999953 -8.1633 136 -0.2859197 -7.7803 ... ... ... 254 1.9421749 52.8493 ------------------------------------------------------------- HL-Gap 0.0283807 Eh 0.7723 eV Fermi-level -0.3446858 Eh -9.3794 eV SCC (total) 0 d, 0 h, 0 min, 0.185 sec SCC setup ... 0 min, 0.004 sec ( 1.954%) Dispersion ... 0 min, 0.003 sec ( 1.834%) classical contributions ... 0 min, 0.000 sec ( 0.175%) integral evaluation ... 0 min, 0.019 sec ( 10.200%) iterations ... 0 min, 0.082 sec ( 44.313%) molecular gradient ... 0 min, 0.075 sec ( 40.634%) printout ... 0 min, 0.002 sec ( 0.854%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -141.368692241570 Eh :: :: total w/o Gsasa/hb -141.329951018253 Eh :: :: gradient norm 0.000386533938 Eh/a0 :: :: HOMO-LUMO gap 0.772278543393 eV :: ::.................................................:: :: SCC energy -143.534654520299 Eh :: :: -> isotropic ES 0.174671829399 Eh :: :: -> anisotropic ES 0.005517210583 Eh :: :: -> anisotropic XC 0.111140949852 Eh :: :: -> dispersion -0.160521277571 Eh :: :: -> Gsolv -0.089974693883 Eh :: :: -> Gelec -0.051233470566 Eh :: :: -> Gsasa -0.043265103188 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.156895280518 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000022 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00039 estimated CPU time 51.25 min estimated wall time 4.28 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -7.31 13.57 19.74 25.19 30.05 38.72 eigval : 47.43 52.27 58.77 68.21 69.20 75.28 eigval : 82.58 84.97 87.79 92.81 96.19 99.21 eigval : 107.79 123.72 133.18 134.28 150.90 152.81 eigval : 163.84 166.67 168.21 192.65 194.72 201.06 eigval : 212.78 219.09 229.44 241.13 248.94 256.97 eigval : 259.07 266.71 277.19 279.33 294.99 308.88 eigval : 319.68 345.17 351.27 358.27 375.58 382.57 eigval : 389.66 393.26 397.15 405.11 410.14 418.56 eigval : 423.96 425.07 429.11 431.19 432.67 444.15 eigval : 449.05 458.66 461.00 462.49 478.29 493.09 eigval : 498.64 500.59 504.93 511.13 518.99 521.22 eigval : 523.55 529.94 538.20 553.27 559.33 568.49 eigval : 578.09 589.66 602.47 612.65 616.45 630.09 eigval : 635.91 646.81 658.50 665.01 737.78 739.74 eigval : 740.75 763.30 765.26 766.60 774.99 775.77 eigval : 783.85 789.98 792.29 799.56 805.33 806.05 eigval : 809.95 818.28 844.22 866.05 871.27 876.38 eigval : 877.12 881.41 887.35 888.19 894.00 900.86 eigval : 901.42 908.24 911.82 912.56 913.91 915.04 eigval : 919.04 921.14 932.38 933.70 934.32 943.72 eigval : 957.98 977.09 981.55 1001.97 1006.15 1021.97 eigval : 1024.64 1034.29 1037.48 1045.61 1046.08 1053.21 eigval : 1059.83 1068.39 1069.56 1074.16 1074.32 1079.34 eigval : 1087.01 1105.30 1118.08 1119.09 1122.31 1127.50 eigval : 1135.47 1146.80 1147.07 1147.38 1154.16 1159.05 eigval : 1173.80 1175.74 1179.63 1182.81 1184.44 1195.14 eigval : 1199.85 1203.49 1207.12 1208.87 1213.84 1216.61 eigval : 1220.12 1226.85 1230.13 1231.47 1233.43 1238.23 eigval : 1238.98 1242.79 1247.04 1253.74 1269.28 1275.60 eigval : 1276.43 1282.33 1293.15 1295.66 1302.70 1306.17 eigval : 1315.10 1320.05 1322.15 1327.11 1332.01 1332.76 eigval : 1337.23 1341.95 1343.69 1345.30 1350.10 1362.41 eigval : 1364.58 1378.30 1385.72 1391.64 1396.31 1418.52 eigval : 1420.02 1429.94 1436.07 1436.91 1446.53 1449.00 eigval : 1451.46 1457.36 1460.74 1469.81 1473.35 1478.50 eigval : 1479.62 1481.10 1486.92 1490.09 1516.82 1529.20 eigval : 1530.38 1547.85 1551.65 1554.34 1590.22 1602.72 eigval : 1603.81 1641.67 1661.33 1666.54 2702.05 2760.21 eigval : 2779.31 2806.49 2824.76 2885.20 2899.56 2902.39 eigval : 2911.13 2914.31 2916.80 2923.82 2926.16 2963.69 eigval : 2975.20 2977.16 2982.88 2985.19 3004.16 3025.63 eigval : 3039.33 3047.45 3050.00 3060.05 3067.09 3080.21 eigval : 3084.53 3087.09 3088.09 3091.85 3093.10 3093.53 eigval : 3098.92 3101.05 3102.24 3106.73 3108.48 3110.44 eigval : 3111.29 3205.20 3211.80 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7309673 -19.8906 ... ... ... ... 119 2.0000 -0.4264765 -11.6050 120 2.0000 -0.4231793 -11.5153 121 2.0000 -0.4187893 -11.3958 122 2.0000 -0.4185534 -11.3894 123 2.0000 -0.4155757 -11.3084 124 2.0000 -0.4150273 -11.2935 125 2.0000 -0.4125890 -11.2271 126 2.0000 -0.3879161 -10.5557 127 2.0000 -0.3865197 -10.5177 128 2.0000 -0.3821641 -10.3992 129 2.0000 -0.3750302 -10.2051 130 2.0000 -0.3672446 -9.9932 131 2.0000 -0.3588763 -9.7655 (HOMO) 132 0.0000 -0.3304956 -8.9932 (LUMO) 133 -0.3218678 -8.7585 134 -0.3176244 -8.6430 135 -0.2999953 -8.1633 136 -0.2859197 -7.7803 137 -0.2744797 -7.4690 138 -0.2691184 -7.3231 139 -0.2610814 -7.1044 140 -0.2585409 -7.0353 141 -0.2554956 -6.9524 142 -0.2526527 -6.8750 ... ... ... 254 1.9421749 52.8493 ------------------------------------------------------------- HL-Gap 0.0283807 Eh 0.7723 eV Fermi-level -0.3446859 Eh -9.3794 eV # Z covCN q C6AA α(0) 1 7 N 2.676 -0.245 26.379 7.628 2 42 Mo 6.156 0.487 364.842 39.286 3 7 N 2.676 -0.304 27.822 7.834 4 6 C 3.961 0.010 20.333 6.407 5 6 C 3.863 -0.014 20.779 6.482 6 7 N 3.528 -0.099 23.170 7.149 7 6 C 3.820 -0.021 20.934 6.511 8 6 C 3.893 -0.002 20.556 6.445 9 6 C 3.795 -0.016 20.859 6.504 10 6 C 3.853 0.011 20.350 6.416 11 7 N 2.698 -0.269 26.949 7.710 12 1 H 0.924 0.070 2.085 2.258 13 1 H 0.924 0.064 2.156 2.296 14 1 H 0.924 0.095 1.831 2.116 15 1 H 0.924 0.081 1.965 2.192 16 1 H 0.924 0.066 2.130 2.282 17 1 H 0.922 0.053 2.285 2.364 18 1 H 0.924 0.090 1.883 2.146 19 1 H 0.924 0.083 1.949 2.183 20 1 H 0.924 0.051 2.307 2.375 21 1 H 0.923 0.063 2.159 2.298 22 1 H 0.924 0.082 1.963 2.191 23 1 H 0.924 0.075 2.027 2.226 24 6 C 3.807 0.015 20.324 6.418 25 6 C 2.898 -0.018 28.465 8.748 26 6 C 2.901 -0.058 29.448 8.898 27 6 C 2.965 0.116 25.435 8.272 28 7 N 1.842 -0.298 28.572 7.922 29 6 C 2.897 0.174 24.265 8.077 30 7 N 1.838 -0.291 28.398 7.897 31 6 C 2.992 0.106 25.654 8.308 32 6 C 2.919 -0.043 29.065 8.841 33 6 C 2.916 -0.021 28.524 8.758 34 6 C 2.916 -0.027 28.665 8.780 35 6 C 2.914 -0.036 28.896 8.815 36 6 C 2.977 -0.022 28.554 8.765 37 6 C 3.958 0.025 20.087 6.368 38 6 C 2.908 -0.012 28.318 8.726 39 6 C 2.899 -0.048 29.185 8.858 40 6 C 2.971 0.109 25.589 8.298 41 7 N 2.662 -0.144 24.129 7.295 42 6 C 2.941 0.150 24.737 8.157 43 7 N 1.837 -0.238 27.064 7.709 44 6 C 2.982 0.101 25.754 8.325 45 6 C 2.917 -0.038 28.947 8.823 46 6 C 2.917 -0.016 28.413 8.741 47 6 C 2.916 -0.021 28.521 8.757 48 6 C 2.914 -0.033 28.830 8.805 49 6 C 2.980 -0.008 28.207 8.712 50 6 C 3.789 0.019 20.275 6.413 51 6 C 2.889 -0.018 28.467 8.747 52 6 C 2.898 -0.061 29.512 8.907 53 6 C 2.954 0.121 25.343 8.257 54 7 N 1.839 -0.286 28.272 7.880 55 6 C 2.898 0.166 24.426 8.103 56 7 N 1.838 -0.292 28.425 7.901 57 6 C 2.995 0.113 25.494 8.283 58 6 C 2.919 -0.043 29.073 8.842 59 6 C 2.917 -0.024 28.604 8.770 60 6 C 2.916 -0.030 28.746 8.792 61 6 C 2.914 -0.041 29.029 8.835 62 6 C 2.977 -0.020 28.505 8.758 63 1 H 0.924 0.065 2.144 2.290 64 1 H 0.922 0.072 2.061 2.245 65 1 H 0.925 0.076 2.017 2.221 66 1 H 0.926 0.064 2.155 2.296 67 1 H 0.925 0.029 2.603 2.523 68 1 H 0.926 0.057 2.229 2.335 69 1 H 0.926 0.058 2.226 2.333 70 1 H 0.926 0.058 2.226 2.333 71 1 H 0.926 0.053 2.277 2.360 72 1 H 0.924 0.072 2.068 2.249 73 1 H 0.921 0.038 2.477 2.462 74 1 H 0.925 0.085 1.929 2.172 75 1 H 0.925 0.083 1.952 2.185 76 1 H 0.925 0.080 1.975 2.197 77 1 H 0.926 0.064 2.153 2.295 78 1 H 0.926 0.067 2.122 2.278 79 1 H 0.926 0.067 2.114 2.274 80 1 H 0.926 0.066 2.132 2.283 81 1 H 0.923 0.056 2.250 2.346 82 1 H 0.924 0.067 2.121 2.278 83 1 H 0.925 0.063 2.161 2.299 84 1 H 0.926 0.051 2.304 2.374 85 1 H 0.925 0.021 2.726 2.582 86 1 H 0.926 0.056 2.243 2.342 87 1 H 0.926 0.055 2.264 2.353 88 1 H 0.926 0.054 2.272 2.357 89 1 H 0.926 0.049 2.335 2.390 90 7 N 1.837 -0.328 29.360 8.030 91 7 N 2.725 -0.048 22.161 6.992 92 1 H 0.860 0.155 1.365 1.830 93 1 H 0.860 0.156 1.362 1.828 Mol. C6AA /au·bohr⁶ : 114590.068871 Mol. C8AA /au·bohr⁸ : 3118559.031066 Mol. α(0) /au : 541.191191 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 3.319 -- 2 Mo 1.099 8 C 1.009 24 C 0.996 2 42 Mo 7.125 -- 90 N 1.571 1 N 1.099 3 N 0.965 11 N 0.939 41 N 0.581 6 N 0.481 91 N 0.263 3 7 N 3.272 -- 50 C 1.007 4 C 1.007 2 Mo 0.965 90 N 0.119 4 6 C 3.985 -- 3 N 1.007 5 C 0.988 20 H 0.958 21 H 0.933 5 6 C 3.962 -- 4 C 0.988 23 H 0.962 6 N 0.961 22 H 0.946 6 7 N 3.519 -- 7 C 0.968 5 C 0.961 9 C 0.958 2 Mo 0.481 7 6 C 3.959 -- 6 N 0.968 15 H 0.965 8 C 0.962 14 H 0.956 8 6 C 3.981 -- 1 N 1.009 13 H 0.964 7 C 0.962 12 H 0.947 9 6 C 3.958 -- 10 C 0.990 19 H 0.963 6 N 0.958 18 H 0.957 10 6 C 3.984 -- 11 N 1.012 9 C 0.990 16 H 0.956 17 H 0.928 11 7 N 3.237 -- 10 C 1.012 37 C 0.994 2 Mo 0.939 12 1 H 0.994 -- 8 C 0.947 13 1 H 0.995 -- 8 C 0.964 14 1 H 0.990 -- 7 C 0.956 15 1 H 0.992 -- 7 C 0.965 16 1 H 0.993 -- 10 C 0.956 17 1 H 0.994 -- 10 C 0.928 18 1 H 0.991 -- 9 C 0.957 19 1 H 0.992 -- 9 C 0.963 20 1 H 0.995 -- 4 C 0.958 21 1 H 0.995 -- 4 C 0.933 22 1 H 0.993 -- 5 C 0.946 23 1 H 0.993 -- 5 C 0.962 24 6 C 3.982 -- 25 C 1.016 1 N 0.996 63 H 0.954 64 H 0.900 25 6 C 3.969 -- 26 C 1.826 24 C 1.016 65 H 0.921 26 6 C 3.985 -- 25 C 1.826 27 C 1.096 66 H 0.955 27 6 C 3.968 -- 28 N 1.437 36 C 1.227 26 C 1.096 28 7 N 3.049 -- 27 C 1.437 29 C 1.345 29 6 C 3.968 -- 30 N 1.520 28 N 1.345 67 H 0.955 30 7 N 3.047 -- 29 C 1.520 31 C 1.273 31 6 C 3.977 -- 30 N 1.273 32 C 1.270 36 C 1.240 32 6 C 3.986 -- 33 C 1.557 31 C 1.270 68 H 0.966 35 C 0.118 33 6 C 3.986 -- 32 C 1.557 34 C 1.320 69 H 0.968 34 6 C 3.981 -- 35 C 1.553 33 C 1.320 70 H 0.969 35 6 C 3.990 -- 34 C 1.553 36 C 1.287 71 H 0.963 32 C 0.118 36 6 C 3.987 -- 35 C 1.287 31 C 1.240 27 C 1.227 37 6 C 3.988 -- 38 C 1.000 11 N 0.994 72 H 0.949 73 H 0.911 38 6 C 3.976 -- 39 C 1.832 37 C 1.000 74 H 0.957 39 6 C 3.985 -- 38 C 1.832 40 C 1.057 75 H 0.938 40 6 C 3.964 -- 41 N 1.354 49 C 1.230 39 C 1.057 41 7 N 3.503 -- 40 C 1.354 42 C 1.229 2 Mo 0.581 42 6 C 3.968 -- 43 N 1.601 41 N 1.229 76 H 0.913 43 7 N 3.068 -- 42 C 1.601 44 C 1.227 44 6 C 3.974 -- 45 C 1.299 49 C 1.237 43 N 1.227 45 6 C 3.982 -- 46 C 1.527 44 C 1.299 77 H 0.965 48 C 0.111 46 6 C 3.965 -- 45 C 1.527 47 C 1.335 78 H 0.968 47 6 C 3.982 -- 48 C 1.539 46 C 1.335 79 H 0.967 48 6 C 3.968 -- 47 C 1.539 49 C 1.288 80 H 0.962 45 C 0.111 49 6 C 3.987 -- 48 C 1.288 44 C 1.237 40 C 1.230 50 6 C 3.985 -- 51 C 1.017 3 N 1.007 82 H 0.925 81 H 0.925 51 6 C 3.965 -- 52 C 1.797 50 C 1.017 83 H 0.956 52 6 C 3.987 -- 51 C 1.797 53 C 1.115 84 H 0.957 53 6 C 3.968 -- 54 N 1.429 62 C 1.215 52 C 1.115 54 7 N 3.065 -- 53 C 1.429 55 C 1.345 55 6 C 3.971 -- 56 N 1.523 54 N 1.345 85 H 0.955 56 7 N 3.048 -- 55 C 1.523 57 C 1.267 57 6 C 3.976 -- 58 C 1.272 56 N 1.267 62 C 1.244 58 6 C 3.986 -- 59 C 1.554 57 C 1.272 86 H 0.967 61 C 0.117 59 6 C 3.987 -- 58 C 1.554 60 C 1.324 87 H 0.969 60 6 C 3.982 -- 61 C 1.548 59 C 1.324 88 H 0.969 61 6 C 3.990 -- 60 C 1.548 62 C 1.292 89 H 0.961 58 C 0.117 62 6 C 3.988 -- 61 C 1.292 57 C 1.244 53 C 1.215 63 1 H 0.995 -- 24 C 0.954 64 1 H 0.989 -- 24 C 0.900 65 1 H 0.993 -- 25 C 0.921 66 1 H 0.993 -- 26 C 0.955 67 1 H 0.998 -- 29 C 0.955 68 1 H 0.996 -- 32 C 0.966 69 1 H 0.996 -- 33 C 0.968 70 1 H 0.996 -- 34 C 0.969 71 1 H 0.997 -- 35 C 0.963 72 1 H 0.990 -- 37 C 0.949 73 1 H 0.997 -- 37 C 0.911 74 1 H 0.991 -- 38 C 0.957 75 1 H 0.992 -- 39 C 0.938 76 1 H 0.992 -- 42 C 0.913 77 1 H 0.995 -- 45 C 0.965 78 1 H 0.995 -- 46 C 0.968 79 1 H 0.995 -- 47 C 0.967 80 1 H 0.995 -- 48 C 0.962 81 1 H 0.990 -- 50 C 0.925 82 1 H 0.995 -- 50 C 0.925 83 1 H 0.995 -- 51 C 0.956 84 1 H 0.995 -- 52 C 0.957 85 1 H 0.998 -- 55 C 0.955 86 1 H 0.996 -- 58 C 0.967 87 1 H 0.996 -- 59 C 0.969 88 1 H 0.996 -- 60 C 0.969 89 1 H 0.998 -- 61 C 0.961 90 7 N 3.200 -- 2 Mo 1.571 91 N 1.307 3 N 0.119 91 7 N 3.479 -- 90 N 1.307 93 H 0.928 92 H 0.928 2 Mo 0.263 92 1 H 0.970 -- 91 N 0.928 93 1 H 0.969 -- 91 N 0.928 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -2.599 5.194 12.039 full: -3.178 5.180 12.310 34.894 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -66.354 -40.421 -51.327 -59.252 111.812 117.682 q+dip: -57.873 -50.925 -60.787 -74.953 116.109 118.660 full: -60.438 -47.653 -59.839 -80.356 109.938 120.277 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 773.7844979 center of mass at/Å : -4.4857356 1.4998031 5.2850838 moments of inertia/u·Å² : 0.5181758E+04 0.1089956E+05 0.1268032E+05 rotational constants/cm⁻¹ : 0.3253265E-02 0.1546635E-02 0.1329433E-02 * 95 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9448755 2 42 Mo 3 7 N 1.9055920 3 7 N 4 6 C 1.4534391 4 6 C 5 6 C 1.5286624 5 6 C 6 7 N 1.4737863 6 7 N 7 6 C 1.4703378 1 7 N 8 6 C 1.4443731 7 6 C 8 6 C 1.5510556 6 7 N 9 6 C 1.4801359 9 6 C 10 6 C 1.5204790 2 42 Mo 11 7 N 1.9824488 (max) 10 6 C 11 7 N 1.4335206 8 6 C 12 1 H 1.0974887 8 6 C 13 1 H 1.0953604 7 6 C 14 1 H 1.0910263 7 6 C 15 1 H 1.0965574 10 6 C 16 1 H 1.0968752 10 6 C 17 1 H 1.1080979 9 6 C 18 1 H 1.0918732 9 6 C 19 1 H 1.0923282 4 6 C 20 1 H 1.0958557 4 6 C 21 1 H 1.1032901 5 6 C 22 1 H 1.0926730 5 6 C 23 1 H 1.0966350 1 7 N 24 6 C 1.4505454 25 6 C 26 6 C 1.3330071 27 6 C 28 7 N 1.3237745 28 7 N 29 6 C 1.3310310 29 6 C 30 7 N 1.3018671 30 7 N 31 6 C 1.3517725 31 6 C 32 6 C 1.4093502 32 6 C 33 6 C 1.3668945 33 6 C 34 6 C 1.4042967 34 6 C 35 6 C 1.3680403 27 6 C 36 6 C 1.4255664 31 6 C 36 6 C 1.4237698 35 6 C 36 6 C 1.4087615 11 7 N 37 6 C 1.4401013 37 6 C 38 6 C 1.4966842 38 6 C 39 6 C 1.3312743 40 6 C 41 7 N 1.3392999 41 7 N 42 6 C 1.3638984 42 6 C 43 7 N 1.2872872 43 7 N 44 6 C 1.3570470 44 6 C 45 6 C 1.4033115 45 6 C 46 6 C 1.3719604 46 6 C 47 6 C 1.4026266 47 6 C 48 6 C 1.3709277 40 6 C 49 6 C 1.4249336 44 6 C 49 6 C 1.4196536 48 6 C 49 6 C 1.4095217 3 7 N 50 6 C 1.4480910 51 6 C 52 6 C 1.3387975 53 6 C 54 7 N 1.3250299 54 7 N 55 6 C 1.3309204 55 6 C 56 7 N 1.3003693 56 7 N 57 6 C 1.3524636 57 6 C 58 6 C 1.4088770 58 6 C 59 6 C 1.3667810 59 6 C 60 6 C 1.4029521 60 6 C 61 6 C 1.3686435 53 6 C 62 6 C 1.4316294 57 6 C 62 6 C 1.4235536 61 6 C 62 6 C 1.4086455 24 6 C 63 1 H 1.0967857 24 6 C 64 1 H 1.1056599 25 6 C 65 1 H 1.0825051 26 6 C 66 1 H 1.0797478 29 6 C 67 1 H 1.0825326 32 6 C 68 1 H 1.0785274 33 6 C 69 1 H 1.0796792 34 6 C 70 1 H 1.0796581 35 6 C 71 1 H 1.0785638 37 6 C 72 1 H 1.0976032 37 6 C 73 1 H 1.1122699 38 6 C 74 1 H 1.0816978 39 6 C 75 1 H 1.0827322 42 6 C 76 1 H 1.0865212 45 6 C 77 1 H 1.0785999 46 6 C 78 1 H 1.0791802 47 6 C 79 1 H 1.0792364 48 6 C 80 1 H 1.0785055 50 6 C 81 1 H 1.1045410 50 6 C 82 1 H 1.0911739 51 6 C 83 1 H 1.0835420 52 6 C 84 1 H 1.0804200 55 6 C 85 1 H 1.0846526 58 6 C 86 1 H 1.0784187 59 6 C 87 1 H 1.0792725 60 6 C 88 1 H 1.0793045 61 6 C 89 1 H 1.0786778 2 42 Mo 90 7 N 1.7799127 90 7 N 91 7 N 1.2827434 91 7 N 92 1 H 1.0212197 (min) 91 7 N 93 1 H 1.0217480 * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 39 1.0886685 1.1122699 1.0784187 6 C 6 C 28 1.4114520 1.5510556 1.3312743 1 H 7 N 2 1.0214838 1.0217480 1.0212197 6 C 7 N 21 1.3837662 1.4801359 1.2872872 7 N 7 N 1 1.2827434 1.2827434 1.2827434 7 N 42 Mo 4 1.9032072 1.9824488 1.7799127 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -7.31 13.57 19.74 25.19 30.05 38.72 eigval : 47.43 52.27 58.77 68.21 69.20 75.28 eigval : 82.58 84.97 87.79 92.81 96.19 99.21 eigval : 107.79 123.72 133.18 134.28 150.90 152.81 eigval : 163.84 166.67 168.21 192.65 194.72 201.06 eigval : 212.78 219.09 229.44 241.13 248.94 256.97 eigval : 259.07 266.71 277.19 279.33 294.99 308.88 eigval : 319.68 345.17 351.27 358.27 375.58 382.57 eigval : 389.66 393.26 397.15 405.11 410.14 418.56 eigval : 423.96 425.07 429.11 431.19 432.67 444.15 eigval : 449.05 458.66 461.00 462.49 478.29 493.09 eigval : 498.64 500.59 504.93 511.13 518.99 521.22 eigval : 523.55 529.94 538.20 553.27 559.33 568.49 eigval : 578.09 589.66 602.47 612.65 616.45 630.09 eigval : 635.91 646.81 658.50 665.01 737.78 739.74 eigval : 740.75 763.30 765.26 766.60 774.99 775.77 eigval : 783.85 789.98 792.29 799.56 805.33 806.05 eigval : 809.95 818.28 844.22 866.05 871.27 876.38 eigval : 877.12 881.41 887.35 888.19 894.00 900.86 eigval : 901.42 908.24 911.82 912.56 913.91 915.04 eigval : 919.04 921.14 932.38 933.70 934.32 943.72 eigval : 957.98 977.09 981.55 1001.97 1006.15 1021.97 eigval : 1024.64 1034.29 1037.48 1045.61 1046.08 1053.21 eigval : 1059.83 1068.39 1069.56 1074.16 1074.32 1079.34 eigval : 1087.01 1105.30 1118.08 1119.09 1122.31 1127.50 eigval : 1135.47 1146.80 1147.07 1147.38 1154.16 1159.05 eigval : 1173.80 1175.74 1179.63 1182.81 1184.44 1195.14 eigval : 1199.85 1203.49 1207.12 1208.87 1213.84 1216.61 eigval : 1220.12 1226.85 1230.13 1231.47 1233.43 1238.23 eigval : 1238.98 1242.79 1247.04 1253.74 1269.28 1275.60 eigval : 1276.43 1282.33 1293.15 1295.66 1302.70 1306.17 eigval : 1315.10 1320.05 1322.15 1327.11 1332.01 1332.76 eigval : 1337.23 1341.95 1343.69 1345.30 1350.10 1362.41 eigval : 1364.58 1378.30 1385.72 1391.64 1396.31 1418.52 eigval : 1420.02 1429.94 1436.07 1436.91 1446.53 1449.00 eigval : 1451.46 1457.36 1460.74 1469.81 1473.35 1478.50 eigval : 1479.62 1481.10 1486.92 1490.09 1516.82 1529.20 eigval : 1530.38 1547.85 1551.65 1554.34 1590.22 1602.72 eigval : 1603.81 1641.67 1661.33 1666.54 2702.05 2760.21 eigval : 2779.31 2806.49 2824.76 2885.20 2899.56 2902.39 eigval : 2911.13 2914.31 2916.80 2923.82 2926.16 2963.69 eigval : 2975.20 2977.16 2982.88 2985.19 3004.16 3025.63 eigval : 3039.33 3047.45 3050.00 3060.05 3067.09 3080.21 eigval : 3084.53 3087.09 3088.09 3091.85 3093.10 3093.53 eigval : 3098.92 3101.05 3102.24 3106.73 3108.48 3110.44 eigval : 3111.29 3205.20 3211.80 reduced masses (amu) 1: 27.45 2: 17.02 3: 19.58 4: 23.79 5: 12.97 6: 11.71 7: 11.81 8: 11.79 9: 11.79 10: 13.94 11: 13.19 12: 14.31 13: 9.90 14: 13.07 15: 11.10 16: 12.43 17: 11.72 18: 12.45 19: 11.52 20: 14.47 21: 11.73 22: 14.70 23: 14.50 24: 12.28 25: 10.34 26: 14.89 27: 14.93 28: 16.71 29: 17.66 30: 13.00 31: 14.08 32: 12.38 33: 12.66 34: 11.08 35: 10.45 36: 15.35 37: 12.78 38: 19.32 39: 14.24 40: 19.86 41: 12.18 42: 11.66 43: 13.31 44: 20.10 45: 20.29 46: 14.54 47: 15.27 48: 17.40 49: 11.51 50: 11.82 51: 11.97 52: 12.96 53: 11.89 54: 11.43 55: 11.89 56: 9.49 57: 13.01 58: 6.76 59: 8.63 60: 7.59 61: 9.74 62: 9.98 63: 10.94 64: 11.47 65: 13.02 66: 12.97 67: 11.07 68: 11.03 69: 9.27 70: 11.76 71: 10.87 72: 14.79 73: 15.19 74: 12.26 75: 15.23 76: 12.27 77: 11.59 78: 12.12 79: 12.42 80: 10.75 81: 15.24 82: 10.65 83: 10.28 84: 17.44 85: 14.81 86: 12.76 87: 20.96 88: 11.48 89: 11.11 90: 10.67 91: 10.57 92: 10.98 93: 10.73 94: 12.22 95: 8.57 96: 9.58 97: 8.53 98: 6.81 99: 6.86 100: 6.87 101: 9.59 102: 7.67 103: 8.93 104: 9.38 105: 6.43 106: 8.18 107: 11.37 108: 11.30 109: 11.30 110: 6.70 111: 4.32 112: 5.95 113: 3.74 114: 3.68 115: 3.77 116: 11.31 117: 10.66 118: 9.95 119: 4.22 120: 4.74 121: 4.26 122: 5.03 123: 8.25 124: 5.07 125: 5.27 126: 4.58 127: 3.60 128: 3.94 129: 3.42 130: 3.55 131: 3.39 132: 7.84 133: 7.29 134: 9.42 135: 8.06 136: 7.33 137: 3.71 138: 8.67 139: 9.73 140: 9.34 141: 8.99 142: 8.21 143: 8.41 144: 6.95 145: 9.83 146: 6.16 147: 6.56 148: 7.69 149: 8.84 150: 9.08 151: 8.19 152: 8.83 153: 10.40 154: 8.00 155: 8.26 156: 4.16 157: 8.91 158: 5.07 159: 5.39 160: 5.20 161: 8.84 162: 5.01 163: 2.31 164: 4.58 165: 3.36 166: 3.78 167: 3.32 168: 8.29 169: 4.27 170: 7.73 171: 4.97 172: 8.23 173: 4.19 174: 3.67 175: 5.57 176: 4.08 177: 4.57 178: 4.82 179: 4.34 180: 4.98 181: 4.39 182: 4.62 183: 4.76 184: 4.98 185: 4.17 186: 6.42 187: 5.01 188: 8.92 189: 6.43 190: 7.49 191: 3.72 192: 5.88 193: 6.23 194: 4.94 195: 7.91 196: 6.88 197: 4.71 198: 5.13 199: 6.81 200: 4.23 201: 6.59 202: 7.11 203: 9.20 204: 8.96 205: 8.94 206: 10.63 207: 9.15 208: 10.84 209: 8.45 210: 2.69 211: 10.94 212: 11.53 213: 10.22 214: 9.57 215: 2.77 216: 2.09 217: 9.58 218: 2.02 219: 2.66 220: 2.07 221: 2.00 222: 2.31 223: 11.11 224: 11.20 225: 1.96 226: 2.23 227: 11.72 228: 11.66 229: 11.80 230: 12.13 231: 12.03 232: 11.99 233: 11.55 234: 11.46 235: 11.46 236: 11.66 237: 11.63 238: 11.65 239: 1.70 240: 1.73 241: 1.71 242: 1.71 243: 1.76 244: 1.85 245: 1.69 246: 1.66 247: 1.68 248: 1.73 249: 1.73 250: 1.67 251: 1.65 252: 1.82 253: 1.68 254: 1.69 255: 1.70 256: 1.75 257: 1.79 258: 1.77 259: 1.80 260: 1.77 261: 1.78 262: 1.80 263: 1.88 264: 1.82 265: 1.78 266: 1.82 267: 1.76 268: 1.82 269: 1.77 270: 1.81 271: 1.81 272: 1.87 273: 1.88 274: 1.87 275: 1.88 276: 1.91 277: 1.88 278: 1.64 279: 1.84 IR intensities (km·mol⁻¹) 1: 2.38 2: 1.11 3: 1.67 4: 2.04 5: 0.33 6: 0.34 7: 2.05 8: 0.02 9: 0.47 10: 0.97 11: 1.54 12: 0.61 13: 3.33 14: 1.60 15: 0.55 16: 0.44 17: 4.18 18: 2.35 19: 0.16 20: 0.03 21: 0.18 22: 1.02 23: 1.30 24: 3.62 25: 2.00 26: 0.52 27: 2.33 28: 2.77 29: 2.78 30: 0.10 31: 1.29 32: 1.74 33: 0.15 34: 1.06 35: 2.18 36: 10.53 37: 0.79 38: 7.10 39: 6.90 40: 3.71 41: 2.32 42: 12.01 43: 5.60 44: 7.53 45: 1.52 46: 32.13 47: 8.60 48: 9.16 49: 7.98 50: 27.47 51: 5.98 52: 35.23 53: 3.66 54: 8.32 55: 7.58 56: 1.75 57: 22.16 58:304.95 59: 43.80 60: 29.87 61: 6.47 62: 6.71 63: 1.34 64: 12.31 65: 34.77 66: 27.18 67: 23.10 68: 2.94 69: 1.19 70: 9.46 71: 8.35 72: 38.52 73: 11.31 74: 1.68 75: 7.17 76: 3.03 77: 7.44 78: 8.20 79: 13.80 80: 8.78 81: 24.52 82: 10.65 83: 2.19 84: 10.81 85: 16.95 86: 40.89 87: 58.45 88: 24.30 89: 18.15 90: 6.48 91: 13.00 92: 4.59 93: 2.22 94: 38.41 95: 2.45 96: 0.67 97: 1.06 98:112.08 99: 55.05 100: 3.25 101: 3.20 102: 21.83 103: 2.06 104: 8.23 105: 8.75 106: 3.40 107: 0.51 108: 2.25 109: 7.51 110: 70.85 111: 3.49 112: 9.19 113: 2.79 114: 1.16 115: 1.26 116: 17.89 117: 10.75 118: 17.89 119: 5.58 120: 0.96 121: 1.79 122: 80.70 123: 34.58 124: 12.97 125: 15.83 126: 6.58 127: 6.55 128: 0.47 129: 0.01 130: 0.07 131: 0.08 132: 11.47 133: 13.00 134: 36.19 135: 41.92 136: 27.02 137: 2.74 138: 5.54 139: 5.55 140: 6.47 141: 8.71 142: 14.38 143: 12.21 144: 0.38 145: 47.97 146: 3.43 147: 1.27 148: 3.96 149: 44.80 150: 10.72 151: 31.12 152: 31.34 153: 3.21 154: 33.60 155: 71.97 156: 2.52 157: 3.73 158: 3.05 159: 4.04 160: 8.73 161: 15.91 162: 15.74 163: 8.16 164: 7.90 165: 17.54 166: 18.17 167: 6.96 168: 14.66 169: 8.61 170: 7.90 171: 1.13 172: 7.31 173: 6.82 174: 20.93 175: 38.57 176: 2.73 177: 27.20 178: 2.08 179: 2.17 180: 13.09 181: 14.02 182: 2.74 183: 23.45 184: 4.27 185: 10.38 186: 3.91 187: 42.23 188: 18.40 189: 1.55 190: 8.30 191: 13.20 192: 0.33 193: 4.62 194: 8.96 195:118.67 196: 2.05 197: 31.66 198: 6.09 199: 17.50 200: 8.76 201: 2.19 202: 13.97 203: 30.64 204: 41.45 205: 23.18 206: 22.67 207: 23.37 208: 64.67 209: 23.23 210: 24.35 211:351.62 212:182.46 213: 14.51 214: 53.27 215: 25.47 216: 3.65 217:149.45 218: 6.96 219: 8.39 220: 3.40 221: 1.58 222: 0.79 223: 5.58 224:332.16 225: 5.09 226: 6.12 227: 1.94 228: 15.52 229: 37.66 230:141.95 231: 56.15 232:473.11 233: 5.74 234: 4.80 235: 4.27 236:212.00 237:153.43 238: 66.16 239: 50.14 240: 57.02 241: 46.55 242: 71.21 243: 22.79 244: 10.85 245: 28.91 246:187.54 247: 35.27 248: 7.41 249: 47.18 250:119.36 251:141.20 252: 40.15 253: 1.73 254: 17.74 255: 9.16 256: 12.03 257: 7.67 258: 63.54 259: 20.56 260: 3.57 261: 38.62 262: 36.17 263: 8.27 264: 20.51 265: 9.57 266: 18.76 267: 1.14 268: 18.15 269: 0.81 270: 26.43 271: 5.82 272: 22.05 273: 95.15 274: 22.20 275: 21.37 276: 15.53 277: 45.40 278: 50.22 279: 25.53 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 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 inverting freq 1 7.3132958827055088 ................................................... : SETUP : :.................................................: : # frequencies 273 : : # imaginary freq. 0 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 7.31 -2.57385 ( 0.05%) -1.62595 ( 99.95%) -1.62639 2 13.57 -2.20748 ( 0.54%) -1.44276 ( 99.46%) -1.44690 3 19.74 -1.98572 ( 2.37%) -1.33184 ( 97.63%) -1.34735 4 25.19 -1.84146 ( 6.05%) -1.25965 ( 93.95%) -1.29485 5 30.05 -1.73712 ( 11.54%) -1.20740 ( 88.46%) -1.26851 6 38.72 -1.58728 ( 26.44%) -1.13231 ( 73.56%) -1.25261 7 47.43 -1.46744 ( 44.74%) -1.07218 ( 55.26%) -1.24902 8 52.27 -1.41014 ( 54.43%) -1.04339 ( 45.57%) -1.24300 9 58.77 -1.34115 ( 65.61%) -1.00869 ( 34.39%) -1.22683 10 68.21 -1.25349 ( 77.60%) -0.96452 ( 22.40%) -1.18876 11 69.20 -1.24508 ( 78.58%) -0.96028 ( 21.42%) -1.18408 12 75.28 -1.19565 ( 83.71%) -0.93531 ( 16.29%) -1.15324 13 82.58 -1.14147 ( 88.15%) -0.90789 ( 11.85%) -1.11380 14 84.97 -1.12479 ( 89.30%) -0.89944 ( 10.70%) -1.10067 15 87.79 -1.10573 ( 90.48%) -0.88977 ( 9.52%) -1.08518 16 92.81 -1.07335 ( 92.23%) -0.87332 ( 7.77%) -1.05781 17 96.19 -1.05248 ( 93.20%) -0.86271 ( 6.80%) -1.03957 18 99.21 -1.03452 ( 93.94%) -0.85356 ( 6.06%) -1.02355 19 107.79 -0.98638 ( 95.57%) -0.82899 ( 4.43%) -0.97942 20 123.72 -0.90679 ( 97.40%) -0.78815 ( 2.60%) -0.90371 21 133.18 -0.86451 ( 98.05%) -0.76632 ( 1.95%) -0.86260 22 134.28 -0.85982 ( 98.11%) -0.76389 ( 1.89%) -0.85801 23 150.90 -0.79333 ( 98.81%) -0.72932 ( 1.19%) -0.79256 24 152.81 -0.78620 ( 98.87%) -0.72559 ( 1.13%) -0.78551 25 163.84 -0.74687 ( 99.14%) -0.70495 ( 0.86%) -0.74650 26 166.67 -0.73724 ( 99.20%) -0.69987 ( 0.80%) -0.73694 27 168.21 -0.73209 ( 99.23%) -0.69716 ( 0.77%) -0.73182 28 192.65 -0.65657 ( 99.55%) -0.65696 ( 0.45%) -0.65657 29 194.72 -0.65068 ( 99.57%) -0.65379 ( 0.43%) -0.65069 30 201.06 -0.63308 ( 99.62%) -0.64430 ( 0.38%) -0.63312 31 212.78 -0.60217 ( 99.70%) -0.62752 ( 0.30%) -0.60224 32 219.09 -0.58635 ( 99.73%) -0.61887 ( 0.27%) -0.58644 33 229.44 -0.56152 ( 99.77%) -0.60519 ( 0.23%) -0.56162 34 241.13 -0.53504 ( 99.82%) -0.59047 ( 0.18%) -0.53514 35 248.94 -0.51820 ( 99.84%) -0.58102 ( 0.16%) -0.51830 36 256.97 -0.50157 ( 99.86%) -0.57162 ( 0.14%) -0.50167 37 259.07 -0.49732 ( 99.86%) -0.56920 ( 0.14%) -0.49742 38 266.71 -0.48225 ( 99.88%) -0.56060 ( 0.12%) -0.48234 39 277.19 -0.46241 ( 99.89%) -0.54918 ( 0.11%) -0.46250 40 279.33 -0.45849 ( 99.90%) -0.54691 ( 0.10%) -0.45858 41 294.99 -0.43088 ( 99.92%) -0.53075 ( 0.08%) -0.43096 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.226E+21 27166.178 170.764 169.197 ROT 0.646E+08 888.752 2.981 38.721 INT 0.146E+29 28054.930 173.745 207.918 TR 0.208E+29 1481.254 4.968 45.796 TOT 29536.1839 178.7129 253.7141 1061.5398 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.470689E-01 0.775714E+00 0.120548E+00 0.655166E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -140.713526253236 Eh :: ::.................................................:: :: total energy -141.368692240030 Eh :: :: zero point energy 0.728644836768 Eh :: :: G(RRHO) w/o ZPVE -0.073478849975 Eh :: :: G(RRHO) contrib. 0.655165986794 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: imag cut-off (cm-1) : 5.00 found 1 significant imaginary frequency writing imag mode distorted coords to xtbhess.xyz for further optimization. optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -141.368692240030 Eh | | TOTAL ENTHALPY -140.592978498197 Eh | | TOTAL FREE ENERGY -140.713526253236 Eh | | GRADIENT NORM 0.000386364762 Eh/α | | HOMO-LUMO GAP 0.772278623149 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:35:10.042 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 37.765 sec * cpu-time: 0 d, 0 h, 6 min, 43.171 sec * ratio c/w: 10.676 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.543 sec * cpu-time: 0 d, 0 h, 0 min, 5.420 sec * ratio c/w: 9.982 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 14.706 sec * cpu-time: 0 d, 0 h, 2 min, 23.554 sec * ratio c/w: 9.762 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 22.151 sec * cpu-time: 0 d, 0 h, 4 min, 11.409 sec * ratio c/w: 11.350 speedup