----------------------------------------------------------- | ===================== | | 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 12:33:59.350 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node315 coordinate file : orca.xyz omp threads : 12 molecular fragmentation (1/2 indicates fragments): 111111111111111111111111111111111111111111111111111111111111111211111111 1111111111111111111 # atoms in fragment 1/2: 90 1 fragment masses (1/2) : 770.76 1.01 CMA distance (Bohr) : 9.643 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 253 : : # atomic orbitals 252 : : # shells 144 : : # electrons 261 : : 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 -141.6089002 -0.141609E+03 0.543E+00 0.79 0.0 T 2 -140.5425488 0.106635E+01 0.592E+00 0.16 1.0 T 3 -142.5295484 -0.198700E+01 0.311E+00 0.74 1.0 T 4 -142.5828555 -0.533071E-01 0.199E+00 0.65 1.0 T 5 -142.3549864 0.227869E+00 0.165E+00 0.01 1.0 T 6 -142.6202330 -0.265247E+00 0.134E+00 0.59 1.0 T 7 -142.6461908 -0.259578E-01 0.542E-01 0.62 1.0 T 8 -142.6534664 -0.727552E-02 0.169E-01 0.33 1.0 T 9 -142.6543592 -0.892890E-03 0.119E-01 0.24 1.0 T 10 -142.6544339 -0.746821E-04 0.638E-02 0.22 1.0 T 11 -142.6544425 -0.857784E-05 0.434E-02 0.21 1.0 T 12 -142.6544635 -0.209663E-04 0.376E-02 0.22 1.0 T 13 -142.6544905 -0.270544E-04 0.176E-02 0.21 1.0 T 14 -142.6544932 -0.271366E-05 0.845E-03 0.21 1.2 T 15 -142.6544945 -0.128784E-05 0.519E-03 0.21 2.0 T 16 -142.6544952 -0.649684E-06 0.388E-03 0.21 2.7 T 17 -142.6544955 -0.347570E-06 0.186E-03 0.21 5.6 T 18 -142.6544956 -0.744587E-07 0.662E-04 0.21 15.8 T 19 -142.6544956 -0.435048E-08 0.546E-04 0.21 19.2 T *** convergence criteria satisfied after 19 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7031668 -19.1341 ... ... ... ... 125 2.0000 -0.3742482 -10.1838 126 2.0000 -0.3725220 -10.1368 127 2.0000 -0.3721764 -10.1274 128 2.0000 -0.3587650 -9.7625 129 2.0000 -0.3513550 -9.5609 130 2.0000 -0.3363624 -9.1529 131 0.9832 -0.3120092 -8.4902 (HOMO) 132 0.0160 -0.3042321 -8.2786 (LUMO) 133 0.0009 -0.3014369 -8.2025 134 -0.2882176 -7.8428 135 -0.2666948 -7.2571 136 -0.2605755 -7.0906 ... ... ... 252 1.8394637 50.0544 ------------------------------------------------------------- HL-Gap 0.0077771 Eh 0.2116 eV Fermi-level -0.3161659 Eh -8.6033 eV SCC (total) 0 d, 0 h, 0 min, 0.278 sec SCC setup ... 0 min, 0.003 sec ( 1.074%) Dispersion ... 0 min, 0.003 sec ( 0.958%) classical contributions ... 0 min, 0.000 sec ( 0.074%) integral evaluation ... 0 min, 0.011 sec ( 3.956%) iterations ... 0 min, 0.219 sec ( 78.788%) molecular gradient ... 0 min, 0.041 sec ( 14.654%) printout ... 0 min, 0.001 sec ( 0.476%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -140.658652535710 Eh :: :: total w/o Gsasa/hb -140.617650674730 Eh :: :: gradient norm 0.092061525623 Eh/a0 :: :: HOMO-LUMO gap 0.211624349720 eV :: ::.................................................:: :: SCC energy -142.654495607081 Eh :: :: -> isotropic ES 0.137930603260 Eh :: :: -> anisotropic ES 0.021454410104 Eh :: :: -> anisotropic XC 0.120053586793 Eh :: :: -> dispersion -0.155936247375 Eh :: :: -> Gsolv -0.066591598438 Eh :: :: -> Gelec -0.025589737459 Eh :: :: -> Gsasa -0.045525740851 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.986701905416 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000793 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 273 : : ANC micro-cycles 20 : : degrees of freedom 267 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0068471119975506E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010164 0.010358 0.010434 0.010499 0.010743 0.010776 0.010906 0.010956 0.011149 0.011310 0.011610 Highest eigenvalues 2.070234 2.071097 2.134816 2.135021 2.137286 2.363763 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -142.6544956 -0.142654E+03 0.238E-04 0.21 0.0 T 2 -142.6544956 0.119888E-08 0.486E-04 0.21 21.5 T 3 -142.6544956 -0.326980E-08 0.782E-05 0.21 134.1 T SCC iter. ... 0 min, 0.036 sec gradient ... 0 min, 0.040 sec * total energy : -140.6586525 Eh change -0.8495022E-08 Eh gradient norm : 0.0920685 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4369649 α lambda -0.2564681E-01 maximum displ.: 0.1473044 α in ANC's #67, #140, #53, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -142.7617050 -0.142762E+03 0.273E-01 0.28 0.0 T 2 -142.7578059 0.389918E-02 0.471E-01 0.31 1.0 T 3 -142.7652741 -0.746821E-02 0.163E-01 0.24 1.0 T 4 -142.7655751 -0.301010E-03 0.733E-02 0.25 1.0 T 5 -142.7655886 -0.134674E-04 0.485E-02 0.27 1.0 T 6 -142.7656916 -0.103078E-03 0.198E-02 0.25 1.0 T 7 -142.7657072 -0.155560E-04 0.926E-03 0.26 1.1 T 8 -142.7657064 0.742136E-06 0.558E-03 0.26 1.9 T 9 -142.7657071 -0.655364E-06 0.422E-03 0.26 2.5 T 10 -142.7657075 -0.396277E-06 0.168E-03 0.26 6.3 T 11 -142.7657076 -0.565236E-07 0.719E-04 0.26 14.6 T 12 -142.7657076 -0.138945E-07 0.353E-04 0.26 29.7 T SCC iter. ... 0 min, 0.133 sec gradient ... 0 min, 0.041 sec * total energy : -140.6779360 Eh change -0.1928347E-01 Eh gradient norm : 0.0461066 Eh/α predicted -0.1527473E-01 ( -20.79%) displ. norm : 0.6246690 α lambda -0.1902920E-01 maximum displ.: 0.2469169 α in ANC's #67, #27, #64, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -142.8441892 -0.142844E+03 0.532E-01 0.35 0.0 T 2 -142.8400598 0.412938E-02 0.833E-01 0.41 1.0 T 3 -142.8537779 -0.137181E-01 0.235E-01 0.30 1.0 T 4 -142.8544761 -0.698270E-03 0.113E-01 0.32 1.0 T 5 -142.8545745 -0.983542E-04 0.936E-02 0.34 1.0 T 6 -142.8546937 -0.119209E-03 0.243E-02 0.33 1.0 T 7 -142.8547093 -0.155438E-04 0.119E-02 0.33 1.0 T 8 -142.8547102 -0.899311E-06 0.854E-03 0.33 1.2 T 9 -142.8547103 -0.148858E-06 0.537E-03 0.33 2.0 T 10 -142.8547111 -0.844026E-06 0.311E-03 0.33 3.4 T 11 -142.8547115 -0.357231E-06 0.110E-03 0.33 9.5 T 12 -142.8547115 -0.246647E-07 0.625E-04 0.33 16.8 T 13 -142.8547115 -0.207379E-08 0.299E-04 0.33 35.0 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.041 sec * total energy : -140.6851502 Eh change -0.7214192E-02 Eh gradient norm : 0.0516473 Eh/α predicted -0.1322732E-01 ( 83.35%) displ. norm : 0.4330267 α lambda -0.9734275E-02 maximum displ.: 0.3442501 α in ANC's #27, #10, #48, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -142.8438021 -0.142844E+03 0.307E-01 0.35 0.0 T 2 -142.8440352 -0.233131E-03 0.253E-01 0.34 1.0 T 3 -142.8443932 -0.358023E-03 0.160E-01 0.34 1.0 T 4 -142.8444565 -0.633062E-04 0.612E-02 0.35 1.0 T 5 -142.8445407 -0.842049E-04 0.304E-02 0.35 1.0 T 6 -142.8445483 -0.758546E-05 0.765E-03 0.35 1.4 T 7 -142.8445482 0.705790E-07 0.642E-03 0.34 1.6 T 8 -142.8445487 -0.458997E-06 0.222E-03 0.34 4.7 T 9 -142.8445488 -0.850499E-07 0.121E-03 0.34 8.7 T 10 -142.8445488 -0.741196E-08 0.542E-04 0.34 19.4 T 11 -142.8445488 -0.771280E-08 0.280E-04 0.34 37.5 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.041 sec * total energy : -140.6857773 Eh change -0.6270952E-03 Eh gradient norm : 0.0456468 Eh/α predicted -0.5779786E-02 ( 821.68%) displ. norm : 0.3249544 α lambda -0.8703982E-02 maximum displ.: 0.1667479 α in ANC's #27, #67, #10, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -142.8168630 -0.142817E+03 0.290E-01 0.25 0.0 T 2 -142.8174037 -0.540705E-03 0.314E-01 0.27 1.0 T 3 -142.8202776 -0.287389E-02 0.169E-01 0.31 1.0 T 4 -142.8204293 -0.151713E-03 0.732E-02 0.28 1.0 T 5 -142.8205256 -0.962655E-04 0.533E-02 0.27 1.0 T 6 -142.8205597 -0.341096E-04 0.165E-02 0.28 1.0 T 7 -142.8205663 -0.663791E-05 0.675E-03 0.28 1.6 T 8 -142.8205665 -0.199865E-06 0.510E-03 0.28 2.1 T 9 -142.8205666 -0.527664E-07 0.444E-03 0.28 2.4 T 10 -142.8205674 -0.822681E-06 0.126E-03 0.28 8.3 T 11 -142.8205674 -0.961498E-08 0.870E-04 0.28 12.0 T 12 -142.8205674 -0.143727E-07 0.409E-04 0.28 25.6 T SCC iter. ... 0 min, 0.133 sec gradient ... 0 min, 0.040 sec * total energy : -140.6879744 Eh change -0.2197052E-02 Eh gradient norm : 0.0494061 Eh/α predicted -0.4811545E-02 ( 119.00%) displ. norm : 0.2420336 α lambda -0.3838512E-02 maximum displ.: 0.0899929 α in ANC's #10, #18, #67, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -142.8350937 -0.142835E+03 0.193E-01 0.36 0.0 T 2 -142.8348495 0.244171E-03 0.291E-01 0.35 1.0 T 3 -142.8364597 -0.161016E-02 0.891E-02 0.32 1.0 T 4 -142.8365381 -0.783961E-04 0.415E-02 0.34 1.0 T 5 -142.8365661 -0.280449E-04 0.289E-02 0.34 1.0 T 6 -142.8365829 -0.167184E-04 0.941E-03 0.34 1.1 T 7 -142.8365847 -0.181515E-05 0.398E-03 0.34 2.6 T 8 -142.8365848 -0.153702E-06 0.284E-03 0.34 3.7 T 9 -142.8365849 -0.709298E-07 0.135E-03 0.34 7.8 T 10 -142.8365849 -0.400844E-07 0.921E-04 0.34 11.4 T 11 -142.8365850 -0.327964E-07 0.357E-04 0.34 29.4 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.041 sec * total energy : -140.6900536 Eh change -0.2079253E-02 Eh gradient norm : 0.0136931 Eh/α predicted -0.2031685E-02 ( -2.29%) displ. norm : 0.2609525 α lambda -0.1130764E-02 maximum displ.: 0.1270730 α in ANC's #10, #11, #23, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -142.8396447 -0.142840E+03 0.980E-02 0.34 0.0 T 2 -142.8392867 0.357960E-03 0.155E-01 0.35 1.0 T 3 -142.8399452 -0.658444E-03 0.535E-02 0.33 1.0 T 4 -142.8399480 -0.286198E-05 0.291E-02 0.33 1.0 T 5 -142.8399609 -0.128947E-04 0.159E-02 0.34 1.0 T 6 -142.8399682 -0.733853E-05 0.401E-03 0.34 2.6 T 7 -142.8399688 -0.596239E-06 0.215E-03 0.34 4.9 T 8 -142.8399689 -0.189025E-07 0.162E-03 0.34 6.5 T 9 -142.8399689 -0.129033E-07 0.660E-04 0.34 15.9 T 10 -142.8399689 -0.992736E-08 0.235E-04 0.34 44.6 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.041 sec * total energy : -140.6908286 Eh change -0.7750028E-03 Eh gradient norm : 0.0119318 Eh/α predicted -0.6038931E-03 ( -22.08%) displ. norm : 0.4278973 α lambda -0.1164709E-02 maximum displ.: 0.2172830 α in ANC's #10, #11, #6, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -142.8380785 -0.142838E+03 0.132E-01 0.36 0.0 T 2 -142.8377607 0.317767E-03 0.196E-01 0.37 1.0 T 3 -142.8382882 -0.527416E-03 0.616E-02 0.36 1.0 T 4 -142.8382825 0.565744E-05 0.498E-02 0.37 1.0 T 5 -142.8383031 -0.206407E-04 0.206E-02 0.37 1.0 T 6 -142.8383079 -0.471902E-05 0.446E-03 0.37 2.3 T 7 -142.8383083 -0.402125E-06 0.314E-03 0.37 3.3 T 8 -142.8383084 -0.140671E-06 0.310E-03 0.37 3.4 T 9 -142.8383085 -0.740492E-07 0.709E-04 0.37 14.8 T 10 -142.8383085 -0.777487E-08 0.365E-04 0.37 28.7 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.041 sec * total energy : -140.6915779 Eh change -0.7492475E-03 Eh gradient norm : 0.0110465 Eh/α predicted -0.6889831E-03 ( -8.04%) displ. norm : 0.3888333 α lambda -0.6961504E-03 maximum displ.: 0.1910717 α in ANC's #10, #6, #11, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -142.8374000 -0.142837E+03 0.964E-02 0.37 0.0 T 2 -142.8371643 0.235727E-03 0.125E-01 0.38 1.0 T 3 -142.8375444 -0.380124E-03 0.595E-02 0.37 1.0 T 4 -142.8374646 0.798101E-04 0.445E-02 0.37 1.0 T 5 -142.8375590 -0.943417E-04 0.142E-02 0.37 1.0 T 6 -142.8375615 -0.255765E-05 0.335E-03 0.37 3.1 T 7 -142.8375617 -0.223550E-06 0.198E-03 0.37 5.3 T 8 -142.8375618 -0.317674E-07 0.142E-03 0.37 7.4 T 9 -142.8375618 -0.373060E-07 0.314E-04 0.37 33.4 T 10 -142.8375618 -0.257930E-08 0.196E-04 0.37 53.6 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.041 sec * total energy : -140.6920905 Eh change -0.5126426E-03 Eh gradient norm : 0.0151724 Eh/α predicted -0.4007093E-03 ( -21.83%) displ. norm : 0.4285781 α lambda -0.6587444E-03 maximum displ.: 0.1951131 α in ANC's #10, #6, #9, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -142.8403693 -0.142840E+03 0.940E-02 0.37 0.0 T 2 -142.8403053 0.640025E-04 0.951E-02 0.39 1.0 T 3 -142.8405003 -0.195038E-03 0.566E-02 0.38 1.0 T 4 -142.8405089 -0.854083E-05 0.528E-02 0.39 1.0 T 5 -142.8405276 -0.186900E-04 0.125E-02 0.38 1.0 T 6 -142.8405325 -0.488677E-05 0.322E-03 0.39 3.3 T 7 -142.8405328 -0.363885E-06 0.243E-03 0.39 4.3 T 8 -142.8405329 -0.100944E-06 0.173E-03 0.39 6.1 T 9 -142.8405330 -0.230673E-07 0.467E-04 0.39 22.5 T 10 -142.8405330 -0.306736E-08 0.218E-04 0.39 48.1 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.041 sec * total energy : -140.6925609 Eh change -0.4704101E-03 Eh gradient norm : 0.0046514 Eh/α predicted -0.3898739E-03 ( -17.12%) displ. norm : 0.4165613 α lambda -0.4634493E-03 maximum displ.: 0.1916352 α in ANC's #6, #10, #8, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -142.8389830 -0.142839E+03 0.867E-02 0.38 0.0 T 2 -142.8389105 0.724639E-04 0.784E-02 0.40 1.0 T 3 -142.8390041 -0.935692E-04 0.760E-02 0.38 1.0 T 4 -142.8390045 -0.385083E-06 0.374E-02 0.39 1.0 T 5 -142.8390710 -0.665574E-04 0.929E-03 0.39 1.1 T 6 -142.8390730 -0.199800E-05 0.303E-03 0.39 3.5 T 7 -142.8390730 -0.182963E-07 0.241E-03 0.39 4.4 T 8 -142.8390732 -0.174741E-06 0.135E-03 0.39 7.8 T 9 -142.8390732 -0.198742E-07 0.339E-04 0.39 30.9 T 10 -142.8390732 -0.280264E-08 0.193E-04 0.39 54.4 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.041 sec * total energy : -140.6928812 Eh change -0.3202944E-03 Eh gradient norm : 0.0070708 Eh/α predicted -0.2719353E-03 ( -15.10%) displ. norm : 0.4061007 α lambda -0.4156454E-03 maximum displ.: 0.1960313 α in ANC's #6, #8, #9, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -142.8421483 -0.142842E+03 0.746E-02 0.38 0.0 T 2 -142.8421586 -0.102740E-04 0.744E-02 0.40 1.0 T 3 -142.8422443 -0.856387E-04 0.437E-02 0.40 1.0 T 4 -142.8422279 0.163027E-04 0.255E-02 0.39 1.0 T 5 -142.8422498 -0.218537E-04 0.150E-02 0.39 1.0 T 6 -142.8422518 -0.197388E-05 0.294E-03 0.40 3.6 T 7 -142.8422520 -0.207673E-06 0.116E-03 0.40 9.0 T 8 -142.8422520 -0.161668E-07 0.883E-04 0.40 11.9 T 9 -142.8422520 -0.837872E-08 0.463E-04 0.40 22.6 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.041 sec * total energy : -140.6931449 Eh change -0.2637108E-03 Eh gradient norm : 0.0104594 Eh/α predicted -0.2420965E-03 ( -8.20%) displ. norm : 0.3202964 α lambda -0.2798143E-03 maximum displ.: 0.1505878 α in ANC's #6, #7, #8, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -142.8414686 -0.142841E+03 0.591E-02 0.40 0.0 T 2 -142.8414645 0.412203E-05 0.481E-02 0.40 1.0 T 3 -142.8415077 -0.431567E-04 0.405E-02 0.40 1.0 T 4 -142.8415105 -0.280784E-05 0.263E-02 0.40 1.0 T 5 -142.8415275 -0.169703E-04 0.877E-03 0.40 1.2 T 6 -142.8415288 -0.132106E-05 0.210E-03 0.40 5.0 T 7 -142.8415288 -0.300983E-07 0.119E-03 0.40 8.8 T 8 -142.8415288 -0.182366E-07 0.900E-04 0.40 11.6 T 9 -142.8415289 -0.237673E-07 0.315E-04 0.40 33.2 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.041 sec * total energy : -140.6933511 Eh change -0.2061599E-03 Eh gradient norm : 0.0053382 Eh/α predicted -0.1542651E-03 ( -25.17%) displ. norm : 0.2835579 α lambda -0.2285286E-03 maximum displ.: 0.1321412 α in ANC's #7, #6, #8, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -142.8409045 -0.142841E+03 0.582E-02 0.40 0.0 T 2 -142.8408989 0.562290E-05 0.601E-02 0.40 1.0 T 3 -142.8409505 -0.516308E-04 0.317E-02 0.40 1.0 T 4 -142.8409350 0.154959E-04 0.249E-02 0.40 1.0 T 5 -142.8409531 -0.180267E-04 0.470E-03 0.40 2.2 T 6 -142.8409539 -0.805829E-06 0.185E-03 0.40 5.7 T 7 -142.8409539 -0.193747E-07 0.999E-04 0.40 10.5 T 8 -142.8409539 -0.660603E-08 0.547E-04 0.40 19.2 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.041 sec * total energy : -140.6935025 Eh change -0.1513904E-03 Eh gradient norm : 0.0028163 Eh/α predicted -0.1234531E-03 ( -18.45%) displ. norm : 0.1648310 α lambda -0.1041031E-03 maximum displ.: 0.0723409 α in ANC's #7, #6, #8, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -142.8410802 -0.142841E+03 0.365E-02 0.40 0.0 T 2 -142.8410590 0.211912E-04 0.447E-02 0.40 1.0 T 3 -142.8410969 -0.379176E-04 0.239E-02 0.40 1.0 T 4 -142.8410883 0.857887E-05 0.172E-02 0.40 1.0 T 5 -142.8410986 -0.102921E-04 0.454E-03 0.40 2.3 T 6 -142.8410992 -0.656458E-06 0.126E-03 0.40 8.3 T 7 -142.8410993 -0.258023E-07 0.804E-04 0.40 13.0 T 8 -142.8410993 -0.158983E-08 0.401E-04 0.40 26.1 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.041 sec * total energy : -140.6935739 Eh change -0.7143075E-04 Eh gradient norm : 0.0031260 Eh/α predicted -0.5346716E-04 ( -25.15%) displ. norm : 0.1627990 α lambda -0.8460628E-04 maximum displ.: 0.0692828 α in ANC's #4, #7, #6, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -142.8401003 -0.142840E+03 0.367E-02 0.41 0.0 T 2 -142.8400881 0.121691E-04 0.418E-02 0.40 1.0 T 3 -142.8401155 -0.273748E-04 0.215E-02 0.40 1.0 T 4 -142.8401131 0.243225E-05 0.174E-02 0.40 1.0 T 5 -142.8401171 -0.407954E-05 0.459E-03 0.40 2.3 T 6 -142.8401178 -0.675673E-06 0.149E-03 0.40 7.0 T 7 -142.8401178 -0.308144E-07 0.970E-04 0.40 10.8 T 8 -142.8401179 -0.676494E-08 0.497E-04 0.40 21.1 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.041 sec * total energy : -140.6936311 Eh change -0.5719748E-04 Eh gradient norm : 0.0024627 Eh/α predicted -0.4342742E-04 ( -24.07%) displ. norm : 0.1502642 α lambda -0.6494554E-04 maximum displ.: 0.0712343 α in ANC's #4, #6, #8, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -142.8407879 -0.142841E+03 0.316E-02 0.40 0.0 T 2 -142.8407707 0.172167E-04 0.377E-02 0.40 1.0 T 3 -142.8407983 -0.276022E-04 0.212E-02 0.40 1.0 T 4 -142.8407922 0.610793E-05 0.148E-02 0.40 1.0 T 5 -142.8408002 -0.804639E-05 0.467E-03 0.40 2.2 T 6 -142.8408005 -0.304736E-06 0.106E-03 0.40 9.9 T 7 -142.8408006 -0.187057E-08 0.119E-03 0.40 8.8 T 8 -142.8408006 -0.398311E-07 0.467E-04 0.40 22.4 T 9 -142.8408006 -0.288520E-08 0.141E-04 0.40 74.4 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.041 sec * total energy : -140.6936778 Eh change -0.4673407E-04 Eh gradient norm : 0.0020108 Eh/α predicted -0.3321016E-04 ( -28.94%) displ. norm : 0.1556687 α lambda -0.5667300E-04 maximum displ.: 0.0779729 α in ANC's #4, #6, #3, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -142.8406579 -0.142841E+03 0.279E-02 0.40 0.0 T 2 -142.8406566 0.129466E-05 0.257E-02 0.40 1.0 T 3 -142.8406593 -0.271414E-05 0.185E-02 0.40 1.0 T 4 -142.8406593 -0.577218E-07 0.740E-03 0.40 1.4 T 5 -142.8406606 -0.127309E-05 0.191E-03 0.40 5.5 T 6 -142.8406606 -0.292984E-07 0.901E-04 0.40 11.6 T 7 -142.8406606 -0.124371E-07 0.642E-04 0.40 16.3 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.041 sec * total energy : -140.6937188 Eh change -0.4102056E-04 Eh gradient norm : 0.0018769 Eh/α predicted -0.2902804E-04 ( -29.24%) displ. norm : 0.2480566 α lambda -0.4966451E-04 maximum displ.: 0.1276739 α in ANC's #4, #6, #3, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -142.8416146 -0.142842E+03 0.413E-02 0.40 0.0 T 2 -142.8416165 -0.193113E-05 0.285E-02 0.40 1.0 T 3 -142.8416108 0.571326E-05 0.357E-02 0.41 1.0 T 4 -142.8416192 -0.840041E-05 0.108E-02 0.40 1.0 T 5 -142.8416226 -0.341295E-05 0.385E-03 0.40 2.7 T 6 -142.8416227 -0.125500E-06 0.126E-03 0.40 8.3 T 7 -142.8416227 -0.204068E-10 0.786E-04 0.40 13.3 T 8 -142.8416228 -0.207436E-07 0.575E-04 0.40 18.2 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.041 sec * total energy : -140.6937613 Eh change -0.4245357E-04 Eh gradient norm : 0.0032215 Eh/α predicted -0.2551455E-04 ( -39.90%) displ. norm : 0.1116075 α lambda -0.3618593E-04 maximum displ.: 0.0568257 α in ANC's #4, #3, #6, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -142.8410543 -0.142841E+03 0.196E-02 0.40 0.0 T 2 -142.8410489 0.539507E-05 0.208E-02 0.41 1.0 T 3 -142.8410569 -0.802242E-05 0.137E-02 0.41 1.0 T 4 -142.8410561 0.796443E-06 0.101E-02 0.41 1.0 T 5 -142.8410581 -0.201792E-05 0.271E-03 0.41 3.9 T 6 -142.8410583 -0.202064E-06 0.554E-04 0.41 18.9 T 7 -142.8410583 0.203062E-08 0.537E-04 0.41 19.5 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.041 sec * total energy : -140.6937888 Eh change -0.2751081E-04 Eh gradient norm : 0.0017480 Eh/α predicted -0.1832052E-04 ( -33.41%) displ. norm : 0.2763991 α lambda -0.5428231E-04 maximum displ.: 0.1389103 α in ANC's #4, #3, #6, ... * RMSD in coord.: 0.4097906 α energy gain -0.3513627E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0100740445345213E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010219 0.010464 0.010597 0.010657 0.011099 0.011165 0.011304 0.011706 0.011745 0.012060 0.012554 Highest eigenvalues 2.163666 2.168383 2.257284 2.259212 2.262560 2.459152 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -142.8407590 -0.142841E+03 0.469E-02 0.40 0.0 T 2 -142.8407508 0.815070E-05 0.327E-02 0.41 1.0 T 3 -142.8406995 0.513561E-04 0.549E-02 0.40 1.0 T 4 -142.8407500 -0.505079E-04 0.176E-02 0.40 1.0 T 5 -142.8407672 -0.172400E-04 0.366E-03 0.41 2.9 T 6 -142.8407675 -0.285026E-06 0.122E-03 0.41 8.6 T 7 -142.8407675 0.893903E-08 0.910E-04 0.41 11.5 T 8 -142.8407675 -0.236209E-07 0.412E-04 0.41 25.5 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.041 sec * total energy : -140.6938388 Eh change -0.4998155E-04 Eh gradient norm : 0.0022528 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0300931 α lambda -0.1750080E-04 maximum displ.: 0.0128184 α in ANC's #1, #4, #23, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -142.8412807 -0.142841E+03 0.805E-03 0.41 0.0 T 2 -142.8412786 0.210446E-05 0.109E-02 0.41 1.0 T 3 -142.8412827 -0.414137E-05 0.508E-03 0.41 2.1 T 4 -142.8412824 0.354696E-06 0.340E-03 0.41 3.1 T 5 -142.8412828 -0.450320E-06 0.226E-03 0.41 4.6 T 6 -142.8412829 -0.502199E-07 0.372E-04 0.41 28.2 T 7 -142.8412829 0.225526E-09 0.286E-04 0.41 36.7 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.042 sec * total energy : -140.6938552 Eh change -0.1641958E-04 Eh gradient norm : 0.0010202 Eh/α predicted -0.1029646E-04 ( -37.29%) displ. norm : 0.1171804 α lambda -0.3144946E-04 maximum displ.: 0.0544661 α in ANC's #1, #4, #23, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -142.8419608 -0.142842E+03 0.269E-02 0.41 0.0 T 2 -142.8419517 0.904561E-05 0.241E-02 0.41 1.0 T 3 -142.8419652 -0.134625E-04 0.218E-02 0.41 1.0 T 4 -142.8419677 -0.253837E-05 0.117E-02 0.41 1.0 T 5 -142.8419721 -0.434413E-05 0.610E-03 0.41 1.7 T 6 -142.8419723 -0.262388E-06 0.982E-04 0.41 10.7 T 7 -142.8419723 0.115193E-07 0.815E-04 0.41 12.9 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.041 sec * total energy : -140.6938723 Eh change -0.1712484E-04 Eh gradient norm : 0.0023064 Eh/α predicted -0.1582088E-04 ( -7.61%) displ. norm : 0.0317608 α lambda -0.1541824E-04 maximum displ.: 0.0167099 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -142.8418249 -0.142842E+03 0.119E-02 0.41 0.0 T 2 -142.8418252 -0.292730E-06 0.841E-03 0.41 1.2 T 3 -142.8418252 -0.551978E-07 0.847E-03 0.41 1.2 T 4 -142.8418255 -0.238689E-06 0.190E-03 0.41 5.5 T 5 -142.8418256 -0.109229E-06 0.106E-03 0.41 9.9 T 6 -142.8418256 -0.736546E-08 0.299E-04 0.41 35.1 T 7 -142.8418256 0.688033E-09 0.309E-04 0.41 33.9 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.041 sec * total energy : -140.6938806 Eh change -0.8293136E-05 Eh gradient norm : 0.0016845 Eh/α predicted -0.7718653E-05 ( -6.93%) displ. norm : 0.0514781 α lambda -0.1451111E-04 maximum displ.: 0.0280476 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -142.8413775 -0.142841E+03 0.128E-02 0.41 0.0 T 2 -142.8413760 0.155291E-05 0.149E-02 0.41 1.0 T 3 -142.8413788 -0.286244E-05 0.756E-03 0.41 1.4 T 4 -142.8413787 0.988068E-07 0.565E-03 0.41 1.9 T 5 -142.8413791 -0.357945E-06 0.204E-03 0.41 5.1 T 6 -142.8413791 -0.387059E-07 0.414E-04 0.41 25.3 T 7 -142.8413791 0.181143E-08 0.548E-04 0.41 19.1 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.041 sec * total energy : -140.6938950 Eh change -0.1440686E-04 Eh gradient norm : 0.0009496 Eh/α predicted -0.7282681E-05 ( -49.45%) displ. norm : 0.0941345 α lambda -0.1207608E-04 maximum displ.: 0.0528586 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -142.8413112 -0.142841E+03 0.171E-02 0.41 0.0 T 2 -142.8413083 0.296316E-05 0.179E-02 0.41 1.0 T 3 -142.8413123 -0.398924E-05 0.123E-02 0.41 1.0 T 4 -142.8413120 0.294198E-06 0.866E-03 0.41 1.2 T 5 -142.8413131 -0.111987E-05 0.162E-03 0.41 6.5 T 6 -142.8413132 -0.797025E-07 0.459E-04 0.41 22.8 T 7 -142.8413132 -0.350153E-08 0.316E-04 0.41 33.2 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.041 sec * total energy : -140.6939089 Eh change -0.1388887E-04 Eh gradient norm : 0.0011035 Eh/α predicted -0.6061951E-05 ( -56.35%) displ. norm : 0.1554328 α lambda -0.1516167E-04 maximum displ.: 0.0863355 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -142.8412787 -0.142841E+03 0.263E-02 0.41 0.0 T 2 -142.8412782 0.494145E-06 0.204E-02 0.41 1.0 T 3 -142.8412793 -0.108426E-05 0.180E-02 0.41 1.0 T 4 -142.8412796 -0.375589E-06 0.111E-02 0.41 1.0 T 5 -142.8412812 -0.153311E-05 0.166E-03 0.41 6.3 T 6 -142.8412812 -0.484138E-07 0.738E-04 0.41 14.2 T 7 -142.8412812 0.998853E-09 0.430E-04 0.41 24.4 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.041 sec * total energy : -140.6939264 Eh change -0.1743720E-04 Eh gradient norm : 0.0011351 Eh/α predicted -0.7669578E-05 ( -56.02%) displ. norm : 0.1702071 α lambda -0.1386549E-04 maximum displ.: 0.0959219 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -142.8414791 -0.142841E+03 0.266E-02 0.41 0.0 T 2 -142.8414778 0.135878E-05 0.212E-02 0.42 1.0 T 3 -142.8414793 -0.150994E-05 0.196E-02 0.41 1.0 T 4 -142.8414805 -0.124658E-05 0.133E-02 0.42 1.0 T 5 -142.8414822 -0.167358E-05 0.150E-03 0.42 7.0 T 6 -142.8414823 -0.100610E-06 0.492E-04 0.42 21.3 T 7 -142.8414823 -0.204508E-08 0.307E-04 0.42 34.2 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.041 sec * total energy : -140.6939428 Eh change -0.1642852E-04 Eh gradient norm : 0.0006920 Eh/α predicted -0.7040861E-05 ( -57.14%) displ. norm : 0.1815472 α lambda -0.1334721E-04 maximum displ.: 0.1033844 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -142.8417030 -0.142842E+03 0.259E-02 0.41 0.0 T 2 -142.8417030 0.830278E-08 0.193E-02 0.42 1.0 T 3 -142.8417031 -0.143770E-06 0.185E-02 0.42 1.0 T 4 -142.8417036 -0.454602E-06 0.880E-03 0.42 1.2 T 5 -142.8417048 -0.122734E-05 0.152E-03 0.42 6.9 T 6 -142.8417049 -0.568160E-07 0.482E-04 0.42 21.8 T 7 -142.8417049 -0.352969E-09 0.376E-04 0.42 27.9 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.041 sec * total energy : -140.6939595 Eh change -0.1668849E-04 Eh gradient norm : 0.0006527 Eh/α predicted -0.6774091E-05 ( -59.41%) displ. norm : 0.2631290 α lambda -0.1876222E-04 maximum displ.: 0.1501156 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -142.8418407 -0.142842E+03 0.352E-02 0.42 0.0 T 2 -142.8418404 0.254328E-06 0.258E-02 0.42 1.0 T 3 -142.8418389 0.156925E-05 0.282E-02 0.42 1.0 T 4 -142.8418415 -0.263709E-05 0.834E-03 0.42 1.3 T 5 -142.8418426 -0.114763E-05 0.160E-03 0.42 6.6 T 6 -142.8418427 -0.545893E-07 0.650E-04 0.42 16.1 T 7 -142.8418427 -0.483692E-08 0.515E-04 0.42 20.3 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.041 sec * total energy : -140.6939805 Eh change -0.2099371E-04 Eh gradient norm : 0.0010687 Eh/α predicted -0.9670563E-05 ( -53.94%) displ. norm : 0.2929792 α lambda -0.1869198E-04 maximum displ.: 0.1673869 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -142.8418062 -0.142842E+03 0.369E-02 0.42 0.0 T 2 -142.8418066 -0.360253E-06 0.238E-02 0.42 1.0 T 3 -142.8418012 0.544156E-05 0.312E-02 0.42 1.0 T 4 -142.8418071 -0.589923E-05 0.694E-03 0.42 1.5 T 5 -142.8418086 -0.157185E-05 0.142E-03 0.42 7.4 T 6 -142.8418087 -0.274286E-07 0.776E-04 0.42 13.5 T 7 -142.8418087 -0.530727E-08 0.651E-04 0.42 16.1 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.041 sec * total energy : -140.6940006 Eh change -0.2015329E-04 Eh gradient norm : 0.0009558 Eh/α predicted -0.9706700E-05 ( -51.84%) displ. norm : 0.2343967 α lambda -0.1321303E-04 maximum displ.: 0.1353053 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -142.8421055 -0.142842E+03 0.297E-02 0.42 0.0 T 2 -142.8421042 0.129117E-05 0.223E-02 0.42 1.0 T 3 -142.8421037 0.421196E-06 0.229E-02 0.42 1.0 T 4 -142.8421066 -0.282949E-05 0.128E-02 0.42 1.0 T 5 -142.8421087 -0.207229E-05 0.181E-03 0.42 5.8 T 6 -142.8421087 -0.675289E-07 0.864E-04 0.42 12.1 T 7 -142.8421087 -0.699359E-08 0.440E-04 0.42 23.8 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.041 sec * total energy : -140.6940155 Eh change -0.1483620E-04 Eh gradient norm : 0.0007201 Eh/α predicted -0.6770759E-05 ( -54.36%) displ. norm : 0.1630584 α lambda -0.9735377E-05 maximum displ.: 0.0948000 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -142.8421889 -0.142842E+03 0.225E-02 0.42 0.0 T 2 -142.8421845 0.433124E-05 0.253E-02 0.42 1.0 T 3 -142.8421923 -0.779650E-05 0.133E-02 0.42 1.0 T 4 -142.8421921 0.192242E-06 0.108E-02 0.42 1.0 T 5 -142.8421932 -0.103151E-05 0.190E-03 0.42 5.5 T 6 -142.8421933 -0.109951E-06 0.683E-04 0.42 15.4 T 7 -142.8421933 -0.501046E-08 0.325E-04 0.42 32.2 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.041 sec * total energy : -140.6940257 Eh change -0.1025344E-04 Eh gradient norm : 0.0004047 Eh/α predicted -0.4925962E-05 ( -51.96%) displ. norm : 0.0865005 α lambda -0.5377316E-05 maximum displ.: 0.0490453 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -142.8420446 -0.142842E+03 0.145E-02 0.42 0.0 T 2 -142.8420412 0.340366E-05 0.203E-02 0.42 1.0 T 3 -142.8420473 -0.614635E-05 0.736E-03 0.42 1.4 T 4 -142.8420474 -0.710264E-07 0.571E-03 0.42 1.8 T 5 -142.8420475 -0.136498E-06 0.147E-03 0.42 7.1 T 6 -142.8420476 -0.819188E-07 0.482E-04 0.42 21.8 T 7 -142.8420476 -0.365529E-08 0.237E-04 0.42 44.2 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.041 sec * total energy : -140.6940308 Eh change -0.5111075E-05 Eh gradient norm : 0.0003711 Eh/α predicted -0.2699860E-05 ( -47.18%) displ. norm : 0.0861131 α lambda 0.1963872E-05 maximum displ.: 0.0488087 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -142.8418564 -0.142842E+03 0.145E-02 0.42 0.0 T 2 -142.8418529 0.348211E-05 0.204E-02 0.42 1.0 T 3 -142.8418591 -0.623685E-05 0.737E-03 0.42 1.4 T 4 -142.8418592 -0.768757E-07 0.568E-03 0.42 1.8 T 5 -142.8418593 -0.131358E-06 0.148E-03 0.42 7.1 T 6 -142.8418594 -0.826016E-07 0.482E-04 0.42 21.8 T 7 -142.8418594 -0.370747E-08 0.238E-04 0.42 44.0 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.041 sec * total energy : -140.6940299 Eh change 0.8987060E-06 Eh gradient norm : 0.0009034 Eh/α predicted 0.9851294E-06 ( 9.62%) displ. norm : 0.0408059 α lambda -0.4104525E-05 maximum displ.: 0.0216497 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -142.8418338 -0.142842E+03 0.786E-03 0.42 0.0 T 2 -142.8418333 0.514298E-06 0.832E-03 0.42 1.3 T 3 -142.8418343 -0.100387E-05 0.484E-03 0.42 2.2 T 4 -142.8418343 -0.287474E-07 0.410E-03 0.42 2.6 T 5 -142.8418344 -0.105850E-06 0.750E-04 0.42 14.0 T 6 -142.8418344 -0.225306E-07 0.247E-04 0.42 42.4 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.041 sec * total energy : -140.6940338 Eh change -0.3835951E-05 Eh gradient norm : 0.0003418 Eh/α predicted -0.2057112E-05 ( -46.37%) displ. norm : 0.0276694 α lambda -0.2132029E-05 maximum displ.: 0.0151832 α in ANC's #4, #5, #6, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 36 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0353812 Eh -22.2021 kcal/mol total RMSD : 0.5030287 a0 0.2662 Å total power (kW/mol): -2.5803723 (step) -15.9662 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 5.818 sec optimizer setup ... 0 min, 0.001 sec ( 0.024%) model hessian ... 0 min, 0.323 sec ( 5.547%) ANC generation ... 0 min, 0.016 sec ( 0.281%) coordinate transformation ... 0 min, 0.002 sec ( 0.041%) single point calculation ... 0 min, 5.386 sec ( 92.566%) optimization log ... 0 min, 0.025 sec ( 0.422%) hessian update ... 0 min, 0.003 sec ( 0.052%) rational function ... 0 min, 0.014 sec ( 0.245%) ================ final structure: ================ 91 xtb: 6.5.1 (b24c23e) N -2.91016283639025 4.58146041956036 7.69461231175220 Mo -2.86678235355707 2.77284562660925 6.81572258651816 N -2.82229650011653 1.58675466405748 8.34177434457256 C -1.75953128438181 1.63946094913194 9.32254175395807 C -0.96101330107093 2.92801869064288 9.13806111412918 N -0.85270870359357 3.23332560902073 7.70699058422374 C -0.52737804190800 4.65031096143856 7.51500842476717 C -1.79315391978393 5.47680160589545 7.79492904351640 C 0.13976232403116 2.36058373804895 7.07371725302226 C -0.19364298344202 2.19537387965774 5.59837819566798 N -1.59015096118030 1.87119226687532 5.44246521637525 H -1.88199288007585 6.29640398355649 7.06088684794585 H -1.75606326229128 5.94308776867935 8.79352368258010 H -0.22498076871203 4.79329614034853 6.47494091306063 H 0.30379469444014 4.95030987220608 8.16663128393040 H 0.44029512641955 1.40165110437832 5.17438745608926 H 0.04785180224814 3.12145644770910 5.03536924536319 H 0.08069027975077 1.37531841762308 7.54293179272750 H 1.15562478389193 2.75641785467567 7.20599110687497 H -2.16013055440666 1.61901021522324 10.34685327005495 H -1.11287995242804 0.74798240662232 9.22016402936511 H -1.50851156252548 3.74367599251475 9.61494562087958 H 0.03406625338526 2.84806698605773 9.59575615438340 C -4.22467927921294 5.09621568937784 7.47986373535964 C -4.80730538483242 3.73557221595804 7.16235013259204 C -5.73859713100084 3.50198772205768 6.04299961330392 C -5.51729042486134 2.32048326065148 5.41792834993940 N -4.34459214641118 1.67228815119747 5.80998776407347 C -4.19389183968669 0.41306737637404 5.41851868012162 N -4.97594035566323 -0.31364519319950 4.67315955380816 C -6.09002545575707 0.30371987051512 4.16314111182449 C -6.94747662924551 -0.42133863513286 3.33113503074508 C -8.05691314724392 0.18192431985595 2.78327191724476 C -8.33230704101138 1.51676772549393 3.05253991194966 C -7.51006476517943 2.23816041292856 3.89481499528877 C -6.38884559353373 1.64737974683076 4.46939491718846 C -1.89526590544159 1.63056722282654 4.05177397066715 C -1.66706350861352 0.21585890607495 3.63273131995003 C -2.40257870594203 -0.46299166377223 2.74242092269211 C -3.56632023025609 0.03660179229993 2.03964124167805 N -3.80065165464815 1.34251871444089 2.05017288351735 C -4.85765171985952 1.80247006967243 1.38433591603730 N -5.67883537375987 1.12808872732479 0.63577618168591 C -5.48815915931630 -0.21274641000657 0.59298946350364 C -6.36263702732673 -0.98998740044760 -0.19066135601984 C -6.22472305271829 -2.35008314878441 -0.22675327549797 C -5.21529047492103 -2.97824529980228 0.51697059506716 C -4.34290910699985 -2.24366601823447 1.27569295259306 C -4.44042446392632 -0.84029807309562 1.32170403932583 C -3.79776688326700 0.57476988405272 8.70802179165254 C -4.88904023068987 1.20748305138125 9.50987138131255 C -6.18600793745557 1.22093791538947 9.18671333136509 C -6.78870818247208 0.51283777933030 8.06705889155374 N -6.24294544701984 -0.62879698949697 7.68236675781339 C -6.86143568405960 -1.32993708858901 6.73112404785635 N -8.00058259269721 -1.05898965180158 6.16483142090826 C -8.56868060023702 0.12662314413421 6.48520936393634 C -9.77605509725202 0.49715946541358 5.86188238512574 C -10.34085064100604 1.71164629557931 6.13688531151764 C -9.72514542055458 2.59818858700783 7.03332226525748 C -8.56297998739062 2.25456175216600 7.66970864548385 C -7.96849136447631 1.00185988858029 7.43027651565671 H -4.26631781577189 5.80077862868479 6.62687190906194 H -4.64792984641587 5.60252217562783 8.36482919670581 H -5.25759550397871 3.32393734534775 8.07792565352825 H -6.57628295622181 4.14977121666076 5.83021082942396 H -3.29318061323405 -0.09084396207460 5.76154655099888 H -6.71717606490086 -1.45767830701089 3.13304949070226 H -8.71298646256240 -0.38365631057071 2.13827348695770 H -9.19488295626470 1.98971764708576 2.60786487614701 H -7.73543262079832 3.27307089674057 4.10762807581443 H -1.28463282095937 2.28789118998514 3.40031228310688 H -2.93405370761821 1.87633887405635 3.82465222737790 H -0.85629695948146 -0.30344558171553 4.13081716778723 H -2.14070529616282 -1.49122375402694 2.54165529651041 H -5.02011239645610 2.87285768087332 1.45538386777495 H -7.13885981744266 -0.47673521689622 -0.73610990742483 H -6.89787967550071 -2.94973719538241 -0.82088877659398 H -5.12994266437204 -4.05425283162535 0.49024557938492 H -3.58533305230752 -2.74985814320574 1.85295246547226 H -3.32879156340917 -0.23122367236543 9.29478158375411 H -4.23552707023030 0.12549920779322 7.81646035435034 H -4.56241148683707 1.79289508181995 10.36178940680786 H -6.87571362627788 1.79740722407294 9.78904520581929 H -6.37149013341405 -2.24965133632396 6.43633100100981 H -10.21357655209389 -0.19363475069382 5.15912018057835 H -11.26187732231239 2.00172501346023 5.65415539316840 H -10.17743307189102 3.56081540618157 7.21913479065507 H -8.08950808550167 2.94910120765077 8.34616377205507 N -2.78030833515276 3.91903516342347 5.32001714910028 N -2.60518227481201 4.60133438735248 4.44358098013553 Bond Distances (Angstroems) --------------------------- N1-Mo2=2.0113 N1-C8=1.4351 N1-C24=1.4280 Mo2-N1=2.0113 Mo2-N3=1.9333 Mo2-N6=2.2501 Mo2-N11=2.0805 Mo2-C24=2.7718 Mo2-C25=2.1938 Mo2-N28=2.0992 Mo2-N90=1.8864 N3-Mo2=1.9333 N3-C4=1.4471 N3-C50=1.4525 C4-N3=1.4471 C4-C5=1.5271 C4-H20=1.1001 C4-H21=1.1061 C5-C4=1.5271 C5-N6=1.4673 C5-H22=1.0920 C5-H23=1.0982 N6-Mo2=2.2501 N6-C5=1.4673 N6-C7=1.4665 N6-C9=1.4655 C7-N6=1.4665 C7-C8=1.5374 C7-H14=1.0925 C7-H15=1.0979 C8-N1=1.4351 C8-C7=1.5374 C8-H12=1.1038 C8-H13=1.1027 C9-N6=1.4655 C9-C10=1.5215 C9-H18=1.0929 C9-H19=1.0983 C10-C9=1.5215 C10-N11=1.4421 C10-H16=1.1007 C10-H17=1.1104 N11-Mo2=2.0805 N11-C10=1.4421 N11-C37=1.4440 H12-C8=1.1038 H13-C8=1.1027 H14-C7=1.0925 H15-C7=1.0979 H16-C10=1.1007 H17-C10=1.1104 H18-C9=1.0929 H19-C9=1.0983 H20-C4=1.1001 H21-C4=1.1061 H22-C5=1.0920 H23-C5=1.0982 C24-N1=1.4280 C24-Mo2=2.7718 C24-C25=1.5138 C24-H63=1.1071 C24-H64=1.1039 C25-Mo2=2.1938 C25-C24=1.5138 C25-C26=1.4747 C25-H65=1.1002 C26-C25=1.4747 C26-C27=1.3549 C26-H66=1.0801 C27-C26=1.3549 C27-N28=1.3961 C27-C36=1.4534 N28-Mo2=2.0992 N28-C27=1.3961 N28-C29=1.3273 C29-N28=1.3273 C29-N30=1.3020 C29-H67=1.0876 N30-C29=1.3020 N30-C31=1.3720 C31-N30=1.3720 C31-C32=1.3976 C31-C36=1.4101 C32-C31=1.3976 C32-C33=1.3766 C32-H68=1.0799 C33-C32=1.3766 C33-C34=1.3893 C33-H69=1.0800 C34-C33=1.3893 C34-C35=1.3805 C34-H70=1.0796 C35-C34=1.3805 C35-C36=1.3915 C35-H71=1.0803 C36-C27=1.4534 C36-C31=1.4101 C36-C35=1.3915 C37-N11=1.4440 C37-C38=1.4930 C37-H72=1.1088 C37-H73=1.0914 C38-C37=1.4930 C38-C39=1.3396 C38-H74=1.0840 C39-C38=1.3396 C39-C40=1.4484 C39-H75=1.0799 C40-C39=1.4484 C40-N41=1.3268 C40-C49=1.4312 N41-C40=1.3268 N41-C42=1.3312 C42-N41=1.3312 C42-N43=1.2998 C42-H76=1.0850 N43-C42=1.2998 N43-C44=1.3550 C44-N43=1.3550 C44-C45=1.4082 C44-C49=1.4222 C45-C44=1.4082 C45-C46=1.3675 C45-H77=1.0786 C46-C45=1.3675 C46-C47=1.4024 C46-H78=1.0797 C47-C46=1.4024 C47-C48=1.3698 C47-H79=1.0797 C48-C47=1.3698 C48-C49=1.4075 C48-H80=1.0786 C49-C40=1.4312 C49-C44=1.4222 C49-C48=1.4075 C50-N3=1.4525 C50-C51=1.4947 C50-H81=1.1017 C50-H82=1.0901 C51-C50=1.4947 C51-C52=1.3367 C51-H83=1.0840 C52-C51=1.3367 C52-C53=1.4554 C52-H84=1.0820 C53-C52=1.4554 C53-N54=1.3226 C53-C62=1.4271 N54-C53=1.3226 N54-C55=1.3338 C55-N54=1.3338 C55-N56=1.3007 C55-H85=1.0830 N56-C55=1.3007 N56-C57=1.3532 C57-N56=1.3532 C57-C58=1.4084 C57-C62=1.4211 C58-C57=1.4084 C58-C59=1.3673 C58-H86=1.0782 C59-C58=1.3673 C59-C60=1.4031 C59-H87=1.0796 C60-C59=1.4031 C60-C61=1.3688 C60-H88=1.0797 C61-C60=1.3688 C61-C62=1.4071 C61-H89=1.0790 C62-C53=1.4271 C62-C57=1.4211 C62-C61=1.4071 H63-C24=1.1071 H64-C24=1.1039 H65-C25=1.1002 H66-C26=1.0801 H67-C29=1.0876 H68-C32=1.0799 H69-C33=1.0800 H70-C34=1.0796 H71-C35=1.0803 H72-C37=1.1088 H73-C37=1.0914 H74-C38=1.0840 H75-C39=1.0799 H76-C42=1.0850 H77-C45=1.0786 H78-C46=1.0797 H79-C47=1.0797 H80-C48=1.0786 H81-C50=1.1017 H82-C50=1.0901 H83-C51=1.0840 H84-C52=1.0820 H85-C55=1.0830 H86-C58=1.0782 H87-C59=1.0796 H88-C60=1.0797 H89-C61=1.0790 N90-Mo2=1.8864 N90-N91=1.1244 N91-N90=1.1244 C H Rav=1.0902 sigma=0.0105 Rmin=1.0782 Rmax=1.1104 39 C C Rav=1.4215 sigma=0.0542 Rmin=1.3367 Rmax=1.5374 33 N C Rav=1.3842 sigma=0.0613 Rmin=1.2998 Rmax=1.4673 21 N N Rav=1.1244 sigma=0.0000 Rmin=1.1244 Rmax=1.1244 1 Mo C Rav=2.4828 sigma=0.2890 Rmin=2.1938 Rmax=2.7718 2 Mo N Rav=2.0435 sigma=0.1190 Rmin=1.8864 Rmax=2.2501 6 selected bond angles (degree) -------------------- C8-N1-Mo2=125.08 C24-N1-Mo2=106.16 C24-N1-C8=120.14 N3-Mo2-N1=101.96 N6-Mo2-N1= 70.26 N6-Mo2-N3= 78.01 N11-Mo2-N1=133.74 N11-Mo2-N3=103.95 N11-Mo2-N6= 78.52 C24-Mo2-N1= 29.66 C24-Mo2-N3=109.66 C24-Mo2-N6= 99.91 C24-Mo2-N11=145.29 C25-Mo2-N1= 61.14 C25-Mo2-N3= 99.49 C25-Mo2-N6=129.75 C25-Mo2-N11=146.85 C25-Mo2-C24= 32.96 N28-Mo2-N1=131.73 N28-Mo2-N3= 94.17 N28-Mo2-N6=158.00 N28-Mo2-N11= 83.60 N28-Mo2-C24=102.09 N28-Mo2-C25= 71.52 N90-Mo2-N1= 78.53 N90-Mo2-N3=176.03 N90-Mo2-N6= 98.55 N90-Mo2-N11= 73.25 N90-Mo2-C24= 72.73 N90-Mo2-C25= 84.21 N90-Mo2-N28= 88.34 C4-N3-Mo2=121.97 C50-N3-Mo2=127.66 C50-N3-C4=110.35 C5-C4-N3=109.44 H20-C4-N3=111.28 H20-C4-C5=108.58 H21-C4-N3=109.71 H21-C4-C5=111.30 H21-C4-H20=106.51 N6-C5-C4=109.39 H22-C5-C4=108.38 H22-C5-N6=107.91 H23-C5-C4=111.22 H23-C5-N6=110.78 H23-C5-H22=109.07 C5-N6-Mo2=106.12 C7-N6-Mo2=110.15 C7-N6-C5=110.19 C9-N6-Mo2=108.25 C9-N6-C5=110.34 C9-N6-C7=111.63 C8-C7-N6=108.24 H14-C7-N6=108.21 H14-C7-C8=109.32 H15-C7-N6=110.75 H15-C7-C8=111.61 H15-C7-H14=108.64 C7-C8-N1=107.02 H12-C8-N1=110.74 H12-C8-C7=110.14 H13-C8-N1=110.69 H13-C8-C7=111.38 H13-C8-H12=106.91 C10-C9-N6=109.59 H18-C9-N6=108.35 H18-C9-C10=107.85 H19-C9-N6=111.08 H19-C9-C10=111.01 H19-C9-H18=108.86 N11-C10-C9=109.96 H16-C10-C9=109.00 H16-C10-N11=110.73 H17-C10-C9=110.70 H17-C10-N11=110.08 H17-C10-H16=106.31 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=103.77 N3-Mo2-N1-C24=251.16 N6-Mo2-N1-C8= 31.33 N6-Mo2-N1-C24=178.72 N11-Mo2-N1-C8=340.84 N11-Mo2-N1-C24=128.23 C24-Mo2-N1-C8=212.61 C25-Mo2-N1-C8=198.11 C25-Mo2-N1-C24=345.50 N28-Mo2-N1-C8=210.54 N28-Mo2-N1-C24=357.94 N90-Mo2-N1-C8=287.79 N90-Mo2-N1-C24= 75.18 C4-N3-Mo2-N1=300.63 C4-N3-Mo2-N6= 7.18 C4-N3-Mo2-N11= 81.96 C4-N3-Mo2-C24=270.81 C4-N3-Mo2-C25=238.33 C4-N3-Mo2-N28=166.39 C4-N3-Mo2-N90= 37.28 C50-N3-Mo2-N1=118.98 C50-N3-Mo2-N6=185.53 C50-N3-Mo2-N11=260.31 C50-N3-Mo2-C24= 89.16 C50-N3-Mo2-C25= 56.68 C50-N3-Mo2-N28=344.74 C50-N3-Mo2-N90=215.63 C5-C4-N3-Mo2= 13.67 C5-C4-N3-C50=195.06 H20-C4-N3-Mo2=133.67 H20-C4-N3-C50=315.07 H21-C4-N3-Mo2=251.28 H21-C4-N3-C50= 72.68 N6-C5-C4-N3=322.93 N6-C5-C4-H20=201.28 N6-C5-C4-H21= 84.36 H22-C5-C4-N3= 80.35 H22-C5-C4-H20=318.70 H22-C5-C4-H21=201.78 H23-C5-C4-N3=200.24 H23-C5-C4-H20= 78.59 H23-C5-C4-H21=321.67 C5-N6-Mo2-N1= 80.65 C5-N6-Mo2-N3=333.12 C5-N6-Mo2-N11=225.98 C5-N6-Mo2-C24= 81.30 C5-N6-Mo2-C25= 65.56 C5-N6-Mo2-N28=262.21 C5-N6-Mo2-N90=155.13 C7-N6-Mo2-N1=321.40 C7-N6-Mo2-N3=213.86 C7-N6-Mo2-N11=106.73 C7-N6-Mo2-C24=322.04 C7-N6-Mo2-C25=306.30 C7-N6-Mo2-N28=142.95 C7-N6-Mo2-N90= 35.87 C9-N6-Mo2-N1=199.09 C9-N6-Mo2-N3= 91.55 C9-N6-Mo2-N11=344.42 C9-N6-Mo2-C24=199.73 C9-N6-Mo2-C25=184.00 C9-N6-Mo2-N28= 20.65 C9-N6-Mo2-N90=273.56 Mo2-N6-C5-C4= 40.89 Mo2-N6-C5-H22=283.17 Mo2-N6-C5-H23=163.85 C7-N6-C5-C4=160.12 C7-N6-C5-H22= 42.40 C7-N6-C5-H23=283.08 C9-N6-C5-C4=283.84 C9-N6-C5-H22=166.12 C9-N6-C5-H23= 46.80 C8-C7-N6-Mo2= 42.00 C8-C7-N6-C5=285.25 C8-C7-N6-C9=162.29 H14-C7-N6-Mo2=283.63 H14-C7-N6-C5=166.89 H14-C7-N6-C9= 43.92 H15-C7-N6-Mo2=164.65 H15-C7-N6-C5= 47.90 H15-C7-N6-C9=284.94 C7-C8-N1-Mo2=343.18 C7-C8-N1-C24=199.94 H12-C8-N1-Mo2=103.24 H12-C8-N1-C24=320.00 H13-C8-N1-Mo2=221.64 H13-C8-N1-C24= 78.40 N1-C8-C7-N6=340.86 N1-C8-C7-H14= 98.52 N1-C8-C7-H15=218.74 H12-C8-C7-N6=220.42 H12-C8-C7-H14=338.07 H12-C8-C7-H15= 98.29 H13-C8-C7-N6=101.97 H13-C8-C7-H14=219.63 H13-C8-C7-H15=339.84 C10-C9-N6-Mo2= 37.75 C10-C9-N6-C5=153.48 C10-C9-N6-C7=276.36 H18-C9-N6-Mo2=280.31 H18-C9-N6-C5= 36.04 H18-C9-N6-C7=158.92 H19-C9-N6-Mo2=160.79 H19-C9-N6-C5=276.51 H19-C9-N6-C7= 39.39 N11-C10-C9-N6=311.75 N11-C10-C9-H18= 69.50 N11-C10-C9-H19=188.68 H16-C10-C9-N6=190.19 H16-C10-C9-H18=307.94 H16-C10-C9-H19= 67.12 H17-C10-C9-N6= 73.60 H17-C10-C9-H18=191.35 H17-C10-C9-H19=310.53 CMA Distance (Angstroems) --------------------------- R(CMA): 5.0323 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 253 : : # atomic orbitals 252 : : # shells 144 : : # electrons 261 : : 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 -142.8418344 -0.142842E+03 0.133E-04 0.42 0.0 T 2 -142.8418344 0.130257E-09 0.217E-04 0.42 48.2 T 3 -142.8418344 -0.275008E-09 0.495E-05 0.42 211.8 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7087581 -19.2863 ... ... ... ... 125 2.0000 -0.3761772 -10.2363 126 2.0000 -0.3742037 -10.1826 127 2.0000 -0.3730176 -10.1503 128 2.0000 -0.3627906 -9.8720 129 2.0000 -0.3559231 -9.6852 130 2.0000 -0.3424886 -9.3196 131 0.9997 -0.3216090 -8.7514 (HOMO) 132 0.0003 -0.3061391 -8.3305 (LUMO) 133 0.0000 -0.3043416 -8.2816 134 -0.2835994 -7.7171 135 -0.2612335 -7.1085 136 -0.2584995 -7.0341 ... ... ... 252 1.9108915 51.9980 ------------------------------------------------------------- HL-Gap 0.0154699 Eh 0.4210 eV Fermi-level -0.3229948 Eh -8.7891 eV SCC (total) 0 d, 0 h, 0 min, 0.093 sec SCC setup ... 0 min, 0.002 sec ( 2.376%) Dispersion ... 0 min, 0.002 sec ( 2.315%) classical contributions ... 0 min, 0.000 sec ( 0.195%) integral evaluation ... 0 min, 0.011 sec ( 11.793%) iterations ... 0 min, 0.035 sec ( 38.079%) molecular gradient ... 0 min, 0.041 sec ( 43.810%) printout ... 0 min, 0.001 sec ( 1.372%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -140.694033765134 Eh :: :: total w/o Gsasa/hb -140.655986734300 Eh :: :: gradient norm 0.000344059710 Eh/a0 :: :: HOMO-LUMO gap 0.420956444797 eV :: ::.................................................:: :: SCC energy -142.841834449464 Eh :: :: -> isotropic ES 0.143162643254 Eh :: :: -> anisotropic ES 0.016982529888 Eh :: :: -> anisotropic XC 0.111001425788 Eh :: :: -> dispersion -0.166847194285 Eh :: :: -> Gsolv -0.067342823786 Eh :: :: -> Gelec -0.029295792952 Eh :: :: -> Gsasa -0.042570910705 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.138267467675 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000011 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00034 estimated CPU time 49.56 min estimated wall time 4.14 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 11.14 20.43 24.99 28.45 34.09 49.67 eigval : 54.58 57.85 58.57 62.60 63.40 75.29 eigval : 77.15 82.64 99.08 112.32 117.65 131.09 eigval : 131.45 139.30 143.50 146.26 161.94 166.61 eigval : 169.71 175.13 183.03 188.12 197.04 203.52 eigval : 212.28 226.31 236.59 245.59 252.14 259.50 eigval : 265.94 274.94 285.91 288.20 296.63 323.24 eigval : 343.54 355.58 364.02 372.69 377.82 382.02 eigval : 391.65 393.75 402.06 413.73 418.43 420.40 eigval : 429.03 429.58 435.04 439.76 443.38 452.17 eigval : 455.69 459.46 476.16 484.39 486.36 497.24 eigval : 498.66 500.06 503.04 513.65 519.75 526.51 eigval : 528.77 530.03 544.37 554.80 568.92 588.41 eigval : 599.12 608.32 619.56 627.21 629.09 640.39 eigval : 649.98 655.37 664.23 727.63 729.22 742.47 eigval : 761.48 764.66 772.27 773.53 774.04 780.30 eigval : 794.19 800.77 804.18 805.32 808.23 811.08 eigval : 858.36 862.41 866.55 868.89 870.55 872.45 eigval : 888.16 889.68 896.22 896.73 898.19 900.20 eigval : 904.12 910.95 911.15 912.57 915.79 917.76 eigval : 921.22 928.21 930.40 935.54 960.22 976.73 eigval : 983.73 994.37 1016.86 1020.91 1035.36 1039.81 eigval : 1041.79 1047.40 1058.59 1060.81 1068.34 1070.77 eigval : 1073.82 1082.26 1083.45 1092.14 1097.26 1102.97 eigval : 1115.58 1123.97 1128.67 1136.08 1141.33 1143.59 eigval : 1144.63 1144.86 1148.29 1175.27 1177.20 1179.43 eigval : 1181.45 1192.42 1197.34 1201.57 1202.46 1211.30 eigval : 1212.55 1214.29 1216.73 1220.78 1226.16 1227.09 eigval : 1233.76 1237.58 1239.11 1239.69 1247.66 1248.84 eigval : 1253.50 1265.04 1265.81 1271.52 1282.45 1284.60 eigval : 1292.13 1304.04 1308.21 1315.09 1320.50 1328.00 eigval : 1329.00 1330.54 1331.97 1333.81 1334.44 1347.68 eigval : 1348.03 1348.87 1353.98 1355.60 1378.44 1381.98 eigval : 1392.10 1394.53 1431.47 1435.47 1437.65 1440.85 eigval : 1443.95 1445.25 1449.19 1455.33 1465.20 1473.23 eigval : 1479.59 1482.58 1487.78 1491.37 1496.63 1517.69 eigval : 1526.95 1530.26 1552.09 1553.73 1560.28 1565.84 eigval : 1599.28 1601.83 1603.01 1633.51 1644.24 2154.77 eigval : 2731.23 2753.23 2762.72 2781.26 2800.97 2805.70 eigval : 2832.69 2842.54 2843.87 2863.32 2872.52 2899.73 eigval : 2901.11 2903.90 2968.35 2969.88 2971.08 2974.82 eigval : 2984.84 2994.49 3019.91 3034.31 3034.47 3043.96 eigval : 3055.63 3058.35 3072.92 3075.74 3080.79 3082.69 eigval : 3083.75 3085.33 3090.04 3090.61 3094.43 3098.23 eigval : 3099.78 3106.17 3110.42 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7087581 -19.2863 ... ... ... ... 119 2.0000 -0.4084007 -11.1131 120 2.0000 -0.4073774 -11.0853 121 2.0000 -0.4036083 -10.9827 122 2.0000 -0.3988891 -10.8543 123 2.0000 -0.3940142 -10.7217 124 2.0000 -0.3767802 -10.2527 125 2.0000 -0.3761772 -10.2363 126 2.0000 -0.3742037 -10.1826 127 2.0000 -0.3730175 -10.1503 128 2.0000 -0.3627906 -9.8720 129 2.0000 -0.3559231 -9.6852 130 2.0000 -0.3424886 -9.3196 131 0.9997 -0.3216091 -8.7514 (HOMO) 132 0.0003 -0.3061391 -8.3305 (LUMO) 133 0.0000 -0.3043415 -8.2816 134 -0.2835995 -7.7171 135 -0.2612334 -7.1085 136 -0.2584994 -7.0341 137 -0.2496900 -6.7944 138 -0.2460215 -6.6946 139 -0.2426370 -6.6025 140 -0.2402924 -6.5387 141 -0.2269081 -6.1745 142 -0.2195669 -5.9747 ... ... ... 252 1.9108912 51.9980 ------------------------------------------------------------- HL-Gap 0.0154700 Eh 0.4210 eV Fermi-level -0.3229948 Eh -8.7891 eV # Z covCN q C6AA α(0) 1 7 N 2.803 -0.252 26.551 7.653 2 42 Mo 6.890 0.499 364.103 39.246 3 7 N 2.679 -0.285 27.357 7.768 4 6 C 3.850 0.018 20.232 6.398 5 6 C 3.836 -0.018 20.875 6.500 6 7 N 3.521 -0.085 22.897 7.107 7 6 C 3.803 -0.014 20.827 6.497 8 6 C 3.781 0.012 20.395 6.433 9 6 C 3.814 -0.015 20.829 6.496 10 6 C 3.836 0.019 20.229 6.399 11 7 N 2.668 -0.280 27.220 7.749 12 1 H 0.923 0.045 2.386 2.416 13 1 H 0.923 0.053 2.287 2.365 14 1 H 0.924 0.070 2.080 2.255 15 1 H 0.923 0.069 2.102 2.267 16 1 H 0.923 0.049 2.328 2.386 17 1 H 0.922 0.027 2.624 2.533 18 1 H 0.924 0.081 1.967 2.193 19 1 H 0.923 0.067 2.116 2.275 20 1 H 0.923 0.050 2.314 2.379 21 1 H 0.922 0.036 2.502 2.474 22 1 H 0.924 0.088 1.896 2.154 23 1 H 0.923 0.067 2.116 2.275 24 6 C 4.029 0.022 20.135 6.374 25 6 C 3.930 -0.091 22.170 6.691 26 6 C 2.956 -0.093 30.346 9.036 27 6 C 3.015 0.077 26.257 8.405 28 7 N 2.688 -0.180 24.905 7.412 29 6 C 2.912 0.184 24.062 8.044 30 7 N 1.835 -0.378 30.711 8.212 31 6 C 2.978 0.134 25.059 8.211 32 6 C 2.922 -0.055 29.378 8.889 33 6 C 2.918 -0.038 28.947 8.823 34 6 C 2.918 -0.044 29.090 8.845 35 6 C 2.920 -0.060 29.487 8.905 36 6 C 2.976 -0.023 28.580 8.769 37 6 C 3.782 0.007 20.485 6.447 38 6 C 2.891 -0.029 28.721 8.787 39 6 C 2.899 -0.064 29.596 8.920 40 6 C 2.954 0.136 25.033 8.206 41 7 N 1.840 -0.314 28.993 7.980 42 6 C 2.897 0.171 24.330 8.087 43 7 N 1.838 -0.300 28.615 7.927 44 6 C 2.996 0.109 25.585 8.297 45 6 C 2.920 -0.045 29.127 8.850 46 6 C 2.916 -0.024 28.604 8.770 47 6 C 2.917 -0.030 28.744 8.792 48 6 C 2.914 -0.037 28.925 8.819 49 6 C 2.977 -0.016 28.400 8.742 50 6 C 3.810 0.001 20.549 6.453 51 6 C 2.894 -0.019 28.485 8.751 52 6 C 2.899 -0.060 29.487 8.903 53 6 C 2.960 0.126 25.228 8.238 54 7 N 1.840 -0.302 28.672 7.935 55 6 C 2.900 0.180 24.137 8.055 56 7 N 1.837 -0.299 28.598 7.925 57 6 C 2.994 0.110 25.563 8.294 58 6 C 2.919 -0.046 29.131 8.851 59 6 C 2.917 -0.024 28.607 8.771 60 6 C 2.917 -0.030 28.742 8.791 61 6 C 2.914 -0.039 28.975 8.827 62 6 C 2.979 -0.022 28.537 8.763 63 1 H 0.922 0.022 2.708 2.573 64 1 H 0.923 0.026 2.639 2.541 65 1 H 0.923 0.041 2.437 2.441 66 1 H 0.926 0.021 2.723 2.581 67 1 H 0.925 0.042 2.427 2.436 68 1 H 0.926 0.021 2.721 2.579 69 1 H 0.926 0.036 2.509 2.477 70 1 H 0.926 0.038 2.472 2.459 71 1 H 0.926 0.022 2.701 2.570 72 1 H 0.922 0.032 2.560 2.502 73 1 H 0.924 0.125 1.570 1.960 74 1 H 0.925 0.053 2.284 2.364 75 1 H 0.926 0.050 2.324 2.384 76 1 H 0.925 0.018 2.770 2.603 77 1 H 0.926 0.057 2.237 2.339 78 1 H 0.926 0.059 2.210 2.325 79 1 H 0.926 0.056 2.245 2.343 80 1 H 0.926 0.045 2.385 2.415 81 1 H 0.923 0.040 2.453 2.449 82 1 H 0.925 0.086 1.918 2.166 83 1 H 0.925 0.062 2.178 2.308 84 1 H 0.925 0.055 2.253 2.347 85 1 H 0.925 0.028 2.612 2.527 86 1 H 0.926 0.054 2.271 2.357 87 1 H 0.926 0.058 2.217 2.328 88 1 H 0.926 0.057 2.238 2.339 89 1 H 0.926 0.048 2.346 2.395 90 7 N 1.841 0.028 21.433 6.861 91 7 N 1.023 -0.176 24.219 7.059 Mol. C6AA /au·bohr⁶ : 114206.855266 Mol. C8AA /au·bohr⁸ : 3108166.246807 Mol. α(0) /au : 539.043701 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 3.239 -- 24 C 1.018 8 C 1.009 2 Mo 0.905 2 42 Mo 6.747 -- 3 N 0.983 1 N 0.905 90 N 0.827 25 C 0.800 11 N 0.795 28 N 0.692 6 N 0.440 91 N 0.257 3 7 N 3.308 -- 4 C 1.015 50 C 0.996 2 Mo 0.983 4 6 C 3.986 -- 3 N 1.015 5 C 0.989 20 H 0.955 21 H 0.945 5 6 C 3.966 -- 4 C 0.989 6 N 0.967 23 H 0.964 22 H 0.951 6 7 N 3.501 -- 7 C 0.973 9 C 0.970 5 C 0.967 2 Mo 0.440 7 6 C 3.968 -- 8 C 0.984 6 N 0.973 15 H 0.965 14 H 0.956 8 6 C 3.987 -- 1 N 1.009 7 C 0.984 13 H 0.952 12 H 0.950 9 6 C 3.970 -- 10 C 0.994 6 N 0.970 19 H 0.963 18 H 0.950 10 6 C 3.990 -- 11 N 1.020 9 C 0.994 16 H 0.952 17 H 0.938 11 7 N 3.231 -- 10 C 1.020 37 C 1.014 2 Mo 0.795 12 1 H 0.992 -- 8 C 0.950 13 1 H 0.990 -- 8 C 0.952 14 1 H 0.995 -- 7 C 0.956 15 1 H 0.994 -- 7 C 0.965 16 1 H 0.995 -- 10 C 0.952 17 1 H 0.995 -- 10 C 0.938 18 1 H 0.993 -- 9 C 0.950 19 1 H 0.994 -- 9 C 0.963 20 1 H 0.996 -- 4 C 0.955 21 1 H 0.997 -- 4 C 0.945 22 1 H 0.992 -- 5 C 0.951 23 1 H 0.994 -- 5 C 0.964 24 6 C 3.978 -- 1 N 1.018 25 C 0.983 64 H 0.952 63 H 0.940 25 6 C 3.923 -- 26 C 1.035 24 C 0.983 65 H 0.890 2 Mo 0.800 26 6 C 3.907 -- 27 C 1.597 25 C 1.035 66 H 0.955 27 6 C 3.964 -- 26 C 1.597 28 N 1.103 36 C 1.095 28 7 N 3.467 -- 29 C 1.339 27 C 1.103 2 Mo 0.692 29 6 C 3.960 -- 30 N 1.502 28 N 1.339 67 H 0.918 30 7 N 2.944 -- 29 C 1.502 31 C 1.176 31 6 C 3.976 -- 32 C 1.330 36 C 1.281 30 N 1.176 32 6 C 3.971 -- 33 C 1.478 31 C 1.330 68 H 0.969 33 6 C 3.985 -- 32 C 1.478 34 C 1.397 69 H 0.970 34 6 C 3.973 -- 35 C 1.458 33 C 1.397 70 H 0.971 35 6 C 3.985 -- 34 C 1.458 36 C 1.377 71 H 0.967 36 6 C 3.973 -- 35 C 1.377 31 C 1.281 27 C 1.095 37 6 C 3.977 -- 38 C 1.022 11 N 1.014 72 H 0.923 73 H 0.898 38 6 C 3.958 -- 39 C 1.788 37 C 1.022 74 H 0.961 39 6 C 3.984 -- 38 C 1.788 40 C 1.123 75 H 0.958 40 6 C 3.957 -- 41 N 1.418 49 C 1.209 39 C 1.123 41 7 N 3.055 -- 40 C 1.418 42 C 1.341 42 6 C 3.970 -- 43 N 1.527 41 N 1.341 76 H 0.956 43 7 N 3.036 -- 42 C 1.527 44 C 1.257 44 6 C 3.974 -- 45 C 1.277 43 N 1.257 49 C 1.248 45 6 C 3.983 -- 46 C 1.549 44 C 1.277 77 H 0.966 48 C 0.116 46 6 C 3.984 -- 45 C 1.549 47 C 1.328 78 H 0.968 47 6 C 3.981 -- 48 C 1.543 46 C 1.328 79 H 0.969 48 6 C 3.987 -- 47 C 1.543 49 C 1.296 80 H 0.962 45 C 0.116 49 6 C 3.988 -- 48 C 1.296 44 C 1.248 40 C 1.209 50 6 C 3.980 -- 51 C 1.011 3 N 0.996 81 H 0.944 82 H 0.923 51 6 C 3.970 -- 52 C 1.807 50 C 1.011 83 H 0.958 52 6 C 3.984 -- 51 C 1.807 53 C 1.094 84 H 0.955 53 6 C 3.967 -- 54 N 1.441 62 C 1.217 52 C 1.094 54 7 N 3.055 -- 53 C 1.441 55 C 1.332 55 6 C 3.967 -- 56 N 1.527 54 N 1.332 85 H 0.956 56 7 N 3.046 -- 55 C 1.527 57 C 1.264 57 6 C 3.976 -- 58 C 1.273 56 N 1.264 62 C 1.246 58 6 C 3.985 -- 59 C 1.552 57 C 1.273 86 H 0.967 61 C 0.117 59 6 C 3.986 -- 58 C 1.552 60 C 1.326 87 H 0.968 60 6 C 3.982 -- 61 C 1.547 59 C 1.326 88 H 0.969 61 6 C 3.989 -- 60 C 1.547 62 C 1.291 89 H 0.964 58 C 0.117 62 6 C 3.989 -- 61 C 1.291 57 C 1.246 53 C 1.217 63 1 H 0.994 -- 24 C 0.940 64 1 H 0.994 -- 24 C 0.952 65 1 H 0.982 -- 25 C 0.890 66 1 H 0.998 -- 26 C 0.955 67 1 H 0.996 -- 29 C 0.918 68 1 H 0.999 -- 32 C 0.969 69 1 H 0.998 -- 33 C 0.970 70 1 H 0.998 -- 34 C 0.971 71 1 H 0.999 -- 35 C 0.967 72 1 H 0.992 -- 37 C 0.923 73 1 H 0.983 -- 37 C 0.898 74 1 H 0.996 -- 38 C 0.961 75 1 H 0.995 -- 39 C 0.958 76 1 H 0.999 -- 42 C 0.956 77 1 H 0.996 -- 45 C 0.966 78 1 H 0.996 -- 46 C 0.968 79 1 H 0.996 -- 47 C 0.969 80 1 H 0.998 -- 48 C 0.962 81 1 H 0.995 -- 50 C 0.944 82 1 H 0.992 -- 50 C 0.923 83 1 H 0.995 -- 51 C 0.958 84 1 H 0.996 -- 52 C 0.955 85 1 H 0.999 -- 55 C 0.956 86 1 H 0.997 -- 58 C 0.967 87 1 H 0.996 -- 59 C 0.968 88 1 H 0.996 -- 60 C 0.969 89 1 H 0.997 -- 61 C 0.964 90 7 N 3.471 -- 91 N 2.430 2 Mo 0.827 91 7 N 2.879 -- 90 N 2.430 2 Mo 0.257 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 3.594 1.334 3.454 full: 3.712 1.485 3.687 13.823 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -75.173 0.888 -14.319 36.984 66.287 89.491 q+dip: -76.647 -6.951 -12.842 41.251 76.067 89.489 full: -76.623 -3.805 -16.905 33.022 72.320 93.528 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 771.7686164 center of mass at/Å : -4.5718055 1.5107141 5.4478577 moments of inertia/u·Å² : 0.5658043E+04 0.8941293E+04 0.1174791E+05 rotational constants/cm⁻¹ : 0.2979411E-02 0.1885369E-02 0.1434947E-02 * 95 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 2.0113223 2 42 Mo 3 7 N 1.9332939 3 7 N 4 6 C 1.4471188 4 6 C 5 6 C 1.5271037 5 6 C 6 7 N 1.4672782 6 7 N 7 6 C 1.4664737 1 7 N 8 6 C 1.4350640 7 6 C 8 6 C 1.5374106 6 7 N 9 6 C 1.4655076 9 6 C 10 6 C 1.5215384 2 42 Mo 11 7 N 2.0805295 10 6 C 11 7 N 1.4420948 8 6 C 12 1 H 1.1038381 8 6 C 13 1 H 1.1027194 7 6 C 14 1 H 1.0925335 7 6 C 15 1 H 1.0979344 10 6 C 16 1 H 1.1007460 10 6 C 17 1 H 1.1103729 9 6 C 18 1 H 1.0928860 9 6 C 19 1 H 1.0982521 4 6 C 20 1 H 1.1000511 4 6 C 21 1 H 1.1060621 5 6 C 22 1 H 1.0920029 5 6 C 23 1 H 1.0982079 1 7 N 24 6 C 1.4279509 2 42 Mo 25 6 C 2.1937693 (max) 24 6 C 25 6 C 1.5138095 25 6 C 26 6 C 1.4747244 26 6 C 27 6 C 1.3548594 2 42 Mo 28 7 N 2.0992027 27 6 C 28 7 N 1.3960978 28 7 N 29 6 C 1.3272513 29 6 C 30 7 N 1.3020260 30 7 N 31 6 C 1.3720220 31 6 C 32 6 C 1.3975575 32 6 C 33 6 C 1.3765645 33 6 C 34 6 C 1.3892999 34 6 C 35 6 C 1.3805497 31 6 C 36 6 C 1.4101444 35 6 C 36 6 C 1.3915088 11 7 N 37 6 C 1.4439592 38 6 C 39 6 C 1.3395796 40 6 C 41 7 N 1.3268163 41 7 N 42 6 C 1.3312188 42 6 C 43 7 N 1.2997980 43 7 N 44 6 C 1.3550009 44 6 C 45 6 C 1.4081634 45 6 C 46 6 C 1.3675466 46 6 C 47 6 C 1.4023792 47 6 C 48 6 C 1.3697868 40 6 C 49 6 C 1.4312393 44 6 C 49 6 C 1.4221795 48 6 C 49 6 C 1.4075043 3 7 N 50 6 C 1.4525127 51 6 C 52 6 C 1.3366891 53 6 C 54 7 N 1.3225639 54 7 N 55 6 C 1.3337881 55 6 C 56 7 N 1.3006752 56 7 N 57 6 C 1.3531650 57 6 C 58 6 C 1.4083988 58 6 C 59 6 C 1.3673329 59 6 C 60 6 C 1.4030858 60 6 C 61 6 C 1.3688301 53 6 C 62 6 C 1.4270680 57 6 C 62 6 C 1.4210626 61 6 C 62 6 C 1.4071271 24 6 C 63 1 H 1.1071305 24 6 C 64 1 H 1.1039254 25 6 C 65 1 H 1.1002196 26 6 C 66 1 H 1.0801020 29 6 C 67 1 H 1.0876009 32 6 C 68 1 H 1.0799428 33 6 C 69 1 H 1.0799708 34 6 C 70 1 H 1.0795624 35 6 C 71 1 H 1.0803333 37 6 C 72 1 H 1.1087606 37 6 C 73 1 H 1.0913608 38 6 C 74 1 H 1.0840246 39 6 C 75 1 H 1.0798824 42 6 C 76 1 H 1.0849752 45 6 C 77 1 H 1.0786399 46 6 C 78 1 H 1.0796861 47 6 C 79 1 H 1.0797180 48 6 C 80 1 H 1.0786013 50 6 C 81 1 H 1.1017489 50 6 C 82 1 H 1.0901193 51 6 C 83 1 H 1.0840471 52 6 C 84 1 H 1.0820419 55 6 C 85 1 H 1.0829700 58 6 C 86 1 H 1.0781914 (min) 59 6 C 87 1 H 1.0795667 60 6 C 88 1 H 1.0796949 61 6 C 89 1 H 1.0789590 2 42 Mo 90 7 N 1.8863625 90 7 N 91 7 N 1.1244296 * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 39 1.0901893 1.1103729 1.0781914 6 C 6 C 28 1.4129658 1.5374106 1.3366891 6 C 7 N 21 1.3842087 1.4672782 1.2997980 7 N 7 N 1 1.1244296 1.1244296 1.1244296 6 C 42 Mo 1 2.1937693 2.1937693 2.1937693 7 N 42 Mo 5 2.0021422 2.0992027 1.8863625 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 11.14 20.43 24.99 28.45 34.09 49.67 eigval : 54.58 57.85 58.57 62.60 63.40 75.29 eigval : 77.15 82.64 99.08 112.32 117.65 131.09 eigval : 131.45 139.30 143.50 146.26 161.94 166.61 eigval : 169.71 175.13 183.03 188.12 197.04 203.52 eigval : 212.28 226.31 236.59 245.59 252.14 259.50 eigval : 265.94 274.94 285.91 288.20 296.63 323.24 eigval : 343.54 355.58 364.02 372.69 377.82 382.02 eigval : 391.65 393.75 402.06 413.73 418.43 420.40 eigval : 429.03 429.58 435.04 439.76 443.38 452.17 eigval : 455.69 459.46 476.16 484.39 486.36 497.24 eigval : 498.66 500.06 503.04 513.65 519.75 526.51 eigval : 528.77 530.03 544.37 554.80 568.92 588.41 eigval : 599.12 608.32 619.56 627.21 629.09 640.39 eigval : 649.98 655.37 664.23 727.63 729.22 742.47 eigval : 761.48 764.66 772.27 773.53 774.04 780.30 eigval : 794.19 800.77 804.18 805.32 808.23 811.08 eigval : 858.36 862.41 866.55 868.89 870.55 872.45 eigval : 888.16 889.68 896.22 896.73 898.19 900.20 eigval : 904.12 910.95 911.15 912.57 915.79 917.76 eigval : 921.22 928.21 930.40 935.54 960.22 976.73 eigval : 983.73 994.37 1016.86 1020.91 1035.36 1039.81 eigval : 1041.79 1047.40 1058.59 1060.81 1068.34 1070.77 eigval : 1073.82 1082.26 1083.45 1092.14 1097.26 1102.97 eigval : 1115.58 1123.97 1128.67 1136.08 1141.33 1143.59 eigval : 1144.63 1144.86 1148.29 1175.27 1177.20 1179.43 eigval : 1181.45 1192.42 1197.34 1201.57 1202.46 1211.30 eigval : 1212.55 1214.29 1216.73 1220.78 1226.16 1227.09 eigval : 1233.76 1237.58 1239.11 1239.69 1247.66 1248.84 eigval : 1253.50 1265.04 1265.81 1271.52 1282.45 1284.60 eigval : 1292.13 1304.04 1308.21 1315.09 1320.50 1328.00 eigval : 1329.00 1330.54 1331.97 1333.81 1334.44 1347.68 eigval : 1348.03 1348.87 1353.98 1355.60 1378.44 1381.98 eigval : 1392.10 1394.53 1431.47 1435.47 1437.65 1440.85 eigval : 1443.95 1445.25 1449.19 1455.33 1465.20 1473.23 eigval : 1479.59 1482.58 1487.78 1491.37 1496.63 1517.69 eigval : 1526.95 1530.26 1552.09 1553.73 1560.28 1565.84 eigval : 1599.28 1601.83 1603.01 1633.51 1644.24 2154.77 eigval : 2731.23 2753.23 2762.72 2781.26 2800.97 2805.70 eigval : 2832.69 2842.54 2843.87 2863.32 2872.52 2899.73 eigval : 2901.11 2903.90 2968.35 2969.88 2971.08 2974.82 eigval : 2984.84 2994.49 3019.91 3034.31 3034.47 3043.96 eigval : 3055.63 3058.35 3072.92 3075.74 3080.79 3082.69 eigval : 3083.75 3085.33 3090.04 3090.61 3094.43 3098.23 eigval : 3099.78 3106.17 3110.42 reduced masses (amu) 1: 24.00 2: 16.55 3: 15.36 4: 20.00 5: 23.04 6: 12.55 7: 12.50 8: 11.41 9: 13.30 10: 12.05 11: 11.58 12: 12.12 13: 14.22 14: 12.28 15: 13.93 16: 11.52 17: 16.05 18: 14.95 19: 13.51 20: 12.01 21: 11.73 22: 12.60 23: 14.17 24: 13.79 25: 11.70 26: 12.08 27: 11.47 28: 16.18 29: 10.20 30: 11.20 31: 11.11 32: 12.62 33: 12.90 34: 13.06 35: 10.60 36: 24.84 37: 12.78 38: 14.34 39: 15.04 40: 23.83 41: 13.42 42: 16.33 43: 17.26 44: 18.93 45: 17.92 46: 17.75 47: 15.78 48: 12.62 49: 11.39 50: 14.18 51: 11.15 52: 9.56 53: 11.33 54: 11.31 55: 13.40 56: 11.03 57: 11.24 58: 10.97 59: 11.23 60: 10.48 61: 12.95 62: 10.82 63: 12.61 64: 10.65 65: 22.88 66: 12.12 67: 20.80 68: 18.17 69: 11.26 70: 22.01 71: 13.14 72: 11.74 73: 11.90 74: 12.91 75: 11.99 76: 17.74 77: 14.02 78: 12.16 79: 11.13 80: 11.59 81: 10.97 82: 9.65 83: 10.87 84: 10.38 85: 9.57 86: 11.13 87: 9.62 88: 11.58 89: 10.16 90: 10.38 91: 7.95 92: 8.59 93: 10.29 94: 7.24 95: 12.05 96: 8.79 97: 7.24 98: 6.18 99: 4.67 100: 8.79 101: 8.63 102: 10.62 103: 8.78 104: 7.45 105: 10.24 106: 11.35 107: 8.85 108: 10.70 109: 4.08 110: 4.39 111: 5.72 112: 3.68 113: 3.62 114: 3.69 115: 9.49 116: 10.70 117: 3.87 118: 6.80 119: 4.58 120: 11.43 121: 4.05 122: 4.00 123: 3.84 124: 5.52 125: 3.36 126: 5.77 127: 3.14 128: 3.39 129: 3.40 130: 7.01 131: 7.53 132: 8.57 133: 8.70 134: 8.58 135: 9.46 136: 9.40 137: 8.86 138: 8.71 139: 8.81 140: 7.62 141: 7.36 142: 7.04 143: 7.94 144: 6.89 145: 6.52 146: 6.61 147: 8.83 148: 10.21 149: 9.70 150: 9.64 151: 6.60 152: 5.86 153: 7.83 154: 6.23 155: 6.35 156: 5.26 157: 5.13 158: 5.42 159: 7.76 160: 2.17 161: 2.56 162: 2.69 163: 3.11 164: 6.52 165: 6.28 166: 5.82 167: 7.71 168: 7.45 169: 7.35 170: 4.95 171: 7.12 172: 4.92 173: 5.03 174: 5.92 175: 4.79 176: 4.66 177: 5.12 178: 4.57 179: 5.43 180: 3.48 181: 3.83 182: 4.18 183: 6.17 184: 6.69 185: 7.84 186: 9.48 187: 5.79 188: 3.81 189: 5.53 190: 7.86 191: 7.23 192: 5.65 193: 6.04 194: 5.70 195: 6.85 196: 11.46 197: 4.55 198: 5.86 199: 9.51 200: 7.89 201: 4.09 202: 10.60 203: 8.89 204: 9.67 205: 10.06 206: 8.72 207: 5.65 208: 10.19 209: 9.96 210: 6.58 211: 1.96 212: 9.90 213: 2.34 214: 1.92 215: 1.91 216: 11.04 217: 11.20 218: 2.04 219: 1.87 220: 1.89 221: 1.87 222: 11.53 223: 11.50 224: 11.77 225: 12.02 226: 11.95 227: 11.63 228: 11.66 229: 11.64 230: 11.48 231: 11.47 232: 11.60 233: 11.63 234: 14.00 235: 1.76 236: 1.71 237: 1.92 238: 1.80 239: 1.97 240: 1.44 241: 1.75 242: 1.51 243: 1.65 244: 1.62 245: 1.59 246: 1.74 247: 1.74 248: 1.74 249: 1.71 250: 1.72 251: 1.73 252: 1.76 253: 1.73 254: 1.69 255: 1.77 256: 1.80 257: 1.79 258: 1.78 259: 1.83 260: 1.84 261: 1.76 262: 1.78 263: 1.81 264: 1.77 265: 1.79 266: 1.84 267: 1.81 268: 1.82 269: 1.91 270: 1.88 271: 1.87 272: 1.88 273: 1.87 IR intensities (km·mol⁻¹) 1: 0.62 2: 0.30 3: 0.43 4: 0.49 5: 0.26 6: 0.47 7: 0.25 8: 1.39 9: 1.32 10: 0.28 11: 2.13 12: 1.75 13: 3.55 14: 0.73 15: 4.62 16: 0.39 17: 0.69 18: 0.13 19: 0.78 20: 1.53 21: 0.22 22: 4.87 23: 0.37 24: 0.90 25: 11.94 26: 1.99 27: 0.71 28: 0.92 29: 5.19 30: 2.72 31: 2.14 32: 4.16 33: 5.09 34: 2.73 35: 2.54 36: 7.24 37: 15.73 38: 3.41 39: 29.83 40: 1.79 41: 15.07 42: 9.09 43: 18.32 44: 6.61 45: 21.73 46: 17.09 47: 17.69 48: 19.59 49: 1.33 50: 12.14 51: 13.78 52: 5.49 53: 13.09 54: 7.12 55: 5.60 56: 18.57 57: 13.72 58: 10.89 59: 1.46 60: 4.61 61: 15.44 62: 0.39 63: 28.04 64: 5.88 65: 13.13 66: 11.08 67: 36.13 68: 14.58 69: 3.37 70: 29.94 71: 23.74 72: 1.36 73: 13.29 74: 11.88 75: 5.31 76: 65.33 77: 40.24 78: 8.49 79: 16.25 80: 35.35 81: 15.16 82: 3.64 83: 13.82 84: 4.54 85: 6.97 86: 1.91 87: 22.13 88: 5.05 89: 8.19 90: 9.21 91: 14.51 92: 9.56 93: 18.18 94: 11.58 95: 16.93 96: 4.83 97: 99.49 98: 82.46 99: 6.43 100: 7.62 101: 9.15 102: 14.88 103: 10.09 104: 47.06 105: 41.57 106: 1.46 107: 20.99 108: 6.91 109: 25.72 110: 6.16 111: 13.84 112: 3.56 113: 1.54 114: 5.13 115: 13.80 116: 18.21 117: 1.05 118: 5.42 119: 5.65 120: 32.49 121: 4.35 122: 4.37 123: 2.33 124: 57.22 125: 4.45 126: 84.87 127: 1.26 128: 0.20 129: 0.02 130: 29.92 131: 24.65 132: 22.12 133: 28.95 134: 31.63 135: 2.79 136: 5.28 137: 4.87 138: 9.99 139: 8.71 140: 8.96 141: 9.56 142: 9.75 143: 37.93 144: 15.31 145: 7.40 146: 33.01 147: 17.56 148: 30.35 149: 51.21 150: 14.43 151: 30.04 152: 21.84 153: 6.72 154: 15.18 155: 1.77 156: 2.21 157: 14.39 158: 1.98 159: 12.27 160: 5.75 161: 6.06 162: 4.06 163: 10.35 164: 18.10 165: 1.58 166: 14.39 167: 7.26 168: 16.68 169: 3.52 170: 3.99 171: 21.59 172: 4.14 173: 1.48 174: 14.51 175: 13.11 176: 4.15 177: 20.15 178: 0.21 179: 19.18 180: 57.27 181: 8.40 182: 10.18 183: 1.07 184: 0.18 185: 20.49 186: 14.39 187: 2.51 188: 19.58 189: 11.58 190: 78.44 191: 4.08 192: 6.12 193: 24.58 194: 34.11 195: 16.32 196: 51.18 197: 1.73 198: 75.42 199: 19.59 200: 80.63 201: 4.03 202: 19.99 203: 4.92 204: 13.11 205: 33.17 206: 27.82 207: 77.44 208: 28.39 209: 16.69 210: 24.91 211: 24.97 212: 2.80 213: 10.97 214: 8.89 215: 9.49 216:326.56 217:149.17 218: 15.28 219: 2.60 220: 8.03 221: 2.99 222:285.73 223: 46.35 224: 43.35 225:188.62 226:333.88 227:294.92 228: 54.19 229: 57.90 230: 3.62 231: 5.50 232:223.85 233:169.36 234:873.57 235:108.82 236:134.59 237: 46.65 238: 84.59 239: 33.89 240:314.12 241:131.29 242:295.81 243: 97.84 244:130.76 245:179.02 246: 23.47 247: 26.44 248:254.37 249: 3.34 250: 10.97 251: 21.35 252: 12.75 253: 9.24 254: 8.64 255: 63.13 256: 61.28 257: 14.46 258: 57.89 259: 70.79 260: 40.77 261: 47.62 262: 12.32 263: 32.92 264: 4.64 265: 4.54 266:156.76 267: 21.47 268: 13.86 269:161.84 270: 55.78 271: 83.31 272: 53.56 273: 32.54 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: 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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 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo ................................................... : SETUP : :.................................................: : # frequencies 267 : : # imaginary freq. 0 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 11.14 -2.32443 ( 0.25%) -1.50125 ( 99.75%) -1.50327 2 20.43 -1.96527 ( 2.71%) -1.32161 ( 97.29%) -1.33907 3 24.99 -1.84626 ( 5.87%) -1.26204 ( 94.13%) -1.29633 4 28.45 -1.76934 ( 9.49%) -1.22354 ( 90.51%) -1.27534 5 34.09 -1.66244 ( 17.77%) -1.16999 ( 82.23%) -1.25750 6 49.67 -1.44022 ( 49.33%) -1.05851 ( 50.67%) -1.24683 7 54.58 -1.38467 ( 58.67%) -1.03059 ( 41.33%) -1.23834 8 57.85 -1.35036 ( 64.19%) -1.01333 ( 35.81%) -1.22966 9 58.57 -1.34315 ( 65.31%) -1.00970 ( 34.69%) -1.22746 10 62.60 -1.30397 ( 71.07%) -0.98997 ( 28.93%) -1.21314 11 63.40 -1.29654 ( 72.10%) -0.98622 ( 27.90%) -1.20996 12 75.29 -1.19562 ( 83.71%) -0.93530 ( 16.29%) -1.15323 13 77.15 -1.18129 ( 85.00%) -0.92805 ( 15.00%) -1.14332 14 82.64 -1.14106 ( 88.18%) -0.90768 ( 11.82%) -1.11348 15 99.08 -1.03528 ( 93.91%) -0.85395 ( 6.09%) -1.02424 16 112.32 -0.96255 ( 96.22%) -0.81679 ( 3.78%) -0.95704 17 117.65 -0.93577 ( 96.84%) -0.80305 ( 3.16%) -0.93158 18 131.09 -0.87357 ( 97.93%) -0.77101 ( 2.07%) -0.87144 19 131.45 -0.87198 ( 97.95%) -0.77019 ( 2.05%) -0.86990 20 139.30 -0.83883 ( 98.37%) -0.75301 ( 1.63%) -0.83743 21 143.50 -0.82190 ( 98.55%) -0.74422 ( 1.45%) -0.82077 22 146.26 -0.81107 ( 98.65%) -0.73858 ( 1.35%) -0.81010 23 161.94 -0.75344 ( 99.10%) -0.70841 ( 0.90%) -0.75304 24 166.61 -0.73745 ( 99.20%) -0.69999 ( 0.80%) -0.73715 25 169.71 -0.72711 ( 99.25%) -0.69453 ( 0.75%) -0.72687 26 175.13 -0.70952 ( 99.34%) -0.68521 ( 0.66%) -0.70936 27 183.03 -0.68493 ( 99.45%) -0.67213 ( 0.55%) -0.68485 28 188.12 -0.66971 ( 99.50%) -0.66400 ( 0.50%) -0.66969 29 197.04 -0.64418 ( 99.59%) -0.65029 ( 0.41%) -0.64420 30 203.52 -0.62641 ( 99.64%) -0.64069 ( 0.36%) -0.62646 31 212.28 -0.60344 ( 99.69%) -0.62821 ( 0.31%) -0.60352 32 226.31 -0.56887 ( 99.76%) -0.60925 ( 0.24%) -0.56896 33 236.59 -0.54513 ( 99.80%) -0.59609 ( 0.20%) -0.54523 34 245.59 -0.52534 ( 99.83%) -0.58504 ( 0.17%) -0.52544 35 252.14 -0.51150 ( 99.85%) -0.57724 ( 0.15%) -0.51161 36 259.50 -0.49647 ( 99.86%) -0.56872 ( 0.14%) -0.49657 37 265.94 -0.48373 ( 99.88%) -0.56145 ( 0.12%) -0.48383 38 274.94 -0.46658 ( 99.89%) -0.55159 ( 0.11%) -0.46668 39 285.91 -0.44664 ( 99.91%) -0.54001 ( 0.09%) -0.44673 40 288.20 -0.44260 ( 99.91%) -0.53764 ( 0.09%) -0.44268 41 296.63 -0.42809 ( 99.92%) -0.52910 ( 0.08%) -0.42817 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.110E+20 26525.571 168.411 163.400 ROT 0.589E+08 888.752 2.981 38.535 INT 0.647E+27 27414.324 171.392 201.935 TR 0.207E+29 1481.254 4.968 45.789 TOT 28895.5776 176.3602 247.7238 1036.4763 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.460480E-01 0.751910E+00 0.117702E+00 0.634208E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -140.059825612662 Eh :: ::.................................................:: :: total energy -140.694033761932 Eh :: :: zero point energy 0.705861672982 Eh :: :: G(RRHO) w/o ZPVE -0.071653523713 Eh :: :: G(RRHO) contrib. 0.634208149269 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -140.694033761932 Eh | | TOTAL ENTHALPY -139.942124054991 Eh | | TOTAL FREE ENERGY -140.059825612662 Eh | | GRADIENT NORM 0.000343927983 Eh/α | | HOMO-LUMO GAP 0.420958788353 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:34:26.443 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 27.093 sec * cpu-time: 0 d, 0 h, 5 min, 18.353 sec * ratio c/w: 11.751 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.279 sec * cpu-time: 0 d, 0 h, 0 min, 3.332 sec * ratio c/w: 11.931 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 5.927 sec * cpu-time: 0 d, 0 h, 1 min, 11.051 sec * ratio c/w: 11.987 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 20.590 sec * cpu-time: 0 d, 0 h, 4 min, 1.326 sec * ratio c/w: 11.720 speedup