
       ╔════════════════════════════════════════════╗
       ║            ___ ___ ___ ___ _____           ║
       ║           / __| _ \ __/ __|_   _|          ║
       ║          | (__|   / _|\__ \ | |            ║
       ║           \___|_|_\___|___/ |_|            ║
       ║                                            ║
       ║  Conformer-Rotamer Ensemble Sampling Tool  ║
       ║          based on the xTB methods          ║
       ║                                            ║
       ╚════════════════════════════════════════════╝
       Version 3.0.2, Sun, 25 August 20:02:44, 08/25/2024
       commit (af7eb99) compiled by 'usr@fv-az732-492'

   Cite work conducted with this code as

   • P.Pracht, F.Bohle, S.Grimme, PCCP, 2020, 22, 7169-7192.
   • S.Grimme, JCTC, 2019, 15, 2847-2862.
   • P.Pracht, S.Grimme, C.Bannwarth, F.Bohle, S.Ehlert,
     G.Feldmann, J.Gorges, M.Müller, T.Neudecker, C.Plett,
     S.Spicher, P.Steinbach, P.Wesołowski, F.Zeller,
     J. Chem. Phys., 2024, 160, 114110.

   for works involving QCG cite

   • S.Spicher, C.Plett, P.Pracht, A.Hansen, S.Grimme,
     JCTC, 2022, 18 (5), 3174-3189.
   • C.Plett, S. Grimme,
     Angew. Chem. Int. Ed. 2023, 62, e202214477.

   for works involving MECP screening cite

   • P.Pracht, C.Bannwarth, JCTC, 2022, 18 (10), 6370-6385.

   Original code
     P.Pracht, S.Grimme, Universität Bonn, MCTC
   with help from (alphabetical order):
     C.Bannwarth, F.Bohle, S.Ehlert, G.Feldmann, J.Gorges,
     S.Grimme, C.Plett, P.Pracht, S.Spicher, P.Steinbach,
     P.Wesolowski, F.Zeller

   Online documentation is available at
   https://crest-lab.github.io/crest-docs/

   This program 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 (LGPL) for more details.

 Command line input:
 $ crest input.toml

 reading input.toml
********************************************************************************
* INPUT FILE input.toml content (without comments):
********************************************************************************
* threads = 16
* input = "structure.xyz"
* runtype = "optimize"
* [calculation]
* [[calculation.level]]
* alpb = "ch2cl2"
* method = "gfn2"
* charge = 0
* uhf = 0
********************************************************************************
 =============================
  # threads =          16
 =============================

 ----------------
 Input structure:
 ----------------
  3

 O         -0.0934852751       -0.0692099762        0.0488995019
 H          0.4307247549        1.6181264838        0.5296458319
 H          1.0532005349       -0.5195317162       -1.3058451581

 ----------------
 Calculation info
 ----------------
> User-defined calculation level:
 : xTB calculation via tblite lib
 : GFN2-xTB level
 :   Molecular charge    : 0
 :   Solvation model     : alpb
 :   Solvent             : ch2cl2
 :   Fermi temperature   : 300.00000
 :   Accuracy            : 1.00000
 :   max SCC cycles      : 500

--------------------------------------------------------------------------------

          ┍━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━┑
          │           GEOMETRY OPTIMIZATION SETUP           │
          ┝━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━┥
          │   algorithm                     ANCOPT          │
          │   optimization level        normal (0)          │
          │   max. optcycles                   200          │
          │   ANC micro-cycles                  20          │
          │   degrees of freedom                 3          │
          ├─────────────────────────────────────────────────┤
          │   RF solver                   davidson          │
          │   Hessian update                  bfgs          │
          │   write crestopt.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          │
          └─────────────────────────────────────────────────┘

┌────────────────────────────────────────────────────────────────────────────┐
│                                 CYCLE    0                                 │
└────────────────────────────────────────────────────────────────────────────┘
 * total energy  :    -4.7918798 Eh     change ΔE     0.0000000E+00 Eh
   gradient norm :     0.1394460 Eh/a0  predicted     0.0000000E+00 (  -0.00%)

generating ANC from model Hessian ...
Using Lindh-Hessian (1995)
 Shifting diagonal of input Hessian by    9.4088233643030428E-003
 Lowest  eigenvalues of input Hessian
    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
    0.010000    0.048000    0.058377
 Highest eigenvalues
    0.000000    0.000000    0.000000    0.010000    0.048000    0.058377


┌────────────────────────────────────────────────────────────────────────────┐
│                                 CYCLE    1                                 │
└────────────────────────────────────────────────────────────────────────────┘
 * total energy  :    -4.7918798 Eh     change ΔE    -0.3714957E-09 Eh
   gradient norm :     0.1394461 Eh/α   predicted     0.0000000E+00 (-100.00%)
   displ. norm   :     0.8430058 α      lambda       -0.1175421E+00
   maximum displ.:     0.8414127 α      in ANC's #2, #1, #3, ...
   converged δE/grad :  True / False

┌────────────────────────────────────────────────────────────────────────────┐
│                                 CYCLE    2                                 │
└────────────────────────────────────────────────────────────────────────────┘
 * total energy  :    -4.9229264 Eh     change ΔE    -0.1310466E+00 Eh
   gradient norm :     0.1639971 Eh/α   predicted    -0.1005373E+00 ( -23.28%)
   displ. norm   :     0.8792564 α      lambda       -0.1438084E+00
   maximum displ.:     0.8094865 α      in ANC's #2, #1, #3, ...
   converged δE/grad : False / False

┌────────────────────────────────────────────────────────────────────────────┐
│                                 CYCLE    3                                 │
└────────────────────────────────────────────────────────────────────────────┘
 * total energy  :    -5.0483521 Eh     change ΔE    -0.1254257E+00 Eh
   gradient norm :     0.0961023 Eh/α   predicted    -0.1274927E+00 (   1.65%)
   displ. norm   :     0.9528974 α      lambda       -0.9010465E-01
   maximum displ.:     0.8709945 α      in ANC's #1, #2, #3, ...
   converged δE/grad : False / False

┌────────────────────────────────────────────────────────────────────────────┐
│                                 CYCLE    4                                 │
└────────────────────────────────────────────────────────────────────────────┘
 * total energy  :    -5.0170598 Eh     change ΔE     0.3129236E-01 Eh
   gradient norm :     0.4380398 Eh/α   predicted    -0.8596044E-01 (-374.70%)
   displ. norm   :     0.4253409 α      lambda       -0.1732278E+00
   maximum displ.:     0.4039886 α      in ANC's #2, #1, #3, ...
   converged δE/grad : False / False

┌────────────────────────────────────────────────────────────────────────────┐
│                                 CYCLE    5                                 │
└────────────────────────────────────────────────────────────────────────────┘
 * total energy  :    -5.0491088 Eh     change ΔE    -0.3204907E-01 Eh
   gradient norm :     0.1338961 Eh/α   predicted    -0.1022837E+00 ( 219.15%)
   displ. norm   :     0.6954090 α      lambda       -0.5818773E-01
   maximum displ.:     0.6951811 α      in ANC's #1, #2, #3, ...
   converged δE/grad : False / False

┌────────────────────────────────────────────────────────────────────────────┐
│                                 CYCLE    6                                 │
└────────────────────────────────────────────────────────────────────────────┘
 * total energy  :    -5.0660326 Eh     change ΔE    -0.1692382E-01 Eh
   gradient norm :     0.0688184 Eh/α   predicted    -0.4316352E-01 ( 155.05%)
   displ. norm   :     0.2231716 α      lambda       -0.1146472E-01
   maximum displ.:     0.2117156 α      in ANC's #1, #2, #3, ...
   converged δE/grad : False / False

┌────────────────────────────────────────────────────────────────────────────┐
│                                 CYCLE    7                                 │
└────────────────────────────────────────────────────────────────────────────┘
 * total energy  :    -5.0730217 Eh     change ΔE    -0.6989077E-02 Eh
   gradient norm :     0.0221586 Eh/α   predicted    -0.6017861E-02 ( -13.90%)
   displ. norm   :     0.0698977 α      lambda       -0.9518713E-03
   maximum displ.:     0.0475382 α      in ANC's #3, #1, #2, ...
   converged δE/grad : False / False

┌────────────────────────────────────────────────────────────────────────────┐
│                                 CYCLE    8                                 │
└────────────────────────────────────────────────────────────────────────────┘
 * total energy  :    -5.0723079 Eh     change ΔE     0.7138388E-03 Eh
   gradient norm :     0.0486061 Eh/α   predicted    -0.4782619E-03 (-167.00%)
   displ. norm   :     0.1475922 α      lambda       -0.4204657E-02
   maximum displ.:     0.0991230 α      in ANC's #3, #1, #2, ...
   converged δE/grad : False / False

┌────────────────────────────────────────────────────────────────────────────┐
│                                 CYCLE    9                                 │
└────────────────────────────────────────────────────────────────────────────┘
 * total energy  :    -5.0683269 Eh     change ΔE     0.3980971E-02 Eh
   gradient norm :     0.1092617 Eh/α   predicted    -0.2148123E-02 (-153.96%)
   displ. norm   :     0.1485682 α      lambda       -0.1221386E-01
   maximum displ.:     0.1033676 α      in ANC's #1, #2, #3, ...
   converged δE/grad : False / False

┌────────────────────────────────────────────────────────────────────────────┐
│                                 CYCLE   10                                 │
└────────────────────────────────────────────────────────────────────────────┘
 * total energy  :    -5.0732164 Eh     change ΔE    -0.4889454E-02 Eh
   gradient norm :     0.0167703 Eh/α   predicted    -0.6241725E-02 (  27.66%)
   displ. norm   :     0.0292702 α      lambda       -0.4059214E-03
   maximum displ.:     0.0201853 α      in ANC's #2, #1, #3, ...
   converged δE/grad : False / False

┌────────────────────────────────────────────────────────────────────────────┐
│                                 CYCLE   11                                 │
└────────────────────────────────────────────────────────────────────────────┘
 * total energy  :    -5.0733842 Eh     change ΔE    -0.1677879E-03 Eh
   gradient norm :     0.0056902 Eh/α   predicted    -0.2031358E-03 (  21.07%)
   displ. norm   :     0.0075374 α      lambda       -0.3330981E-04
   maximum displ.:     0.0056458 α      in ANC's #1, #3, #2, ...
   converged δE/grad : False / False

┌────────────────────────────────────────────────────────────────────────────┐
│                                 CYCLE   12                                 │
└────────────────────────────────────────────────────────────────────────────┘
 * total energy  :    -5.0734022 Eh     change ΔE    -0.1800607E-04 Eh
   gradient norm :     0.0007549 Eh/α   predicted    -0.1665551E-04 (  -7.50%)
   displ. norm   :     0.0020200 α      lambda       -0.7920827E-06
   maximum displ.:     0.0016363 α      in ANC's #1, #2, #3, ...
   converged δE/grad : False / True

┌────────────────────────────────────────────────────────────────────────────┐
│                                 CYCLE   13                                 │
└────────────────────────────────────────────────────────────────────────────┘
 * total energy  :    -5.0734025 Eh     change ΔE    -0.3509186E-06 Eh
   gradient norm :     0.0003506 Eh/α   predicted    -0.3957971E-06 (  12.79%)
   displ. norm   :     0.0006684 α      lambda       -0.1013195E-06
   maximum displ.:     0.0004324 α      in ANC's #1, #2, #3, ...
   converged δE/grad :  True / True

   *** GEOMETRY OPTIMIZATION CONVERGED AFTER 13 ITERATIONS ***

------------------------------------------------------------------------
 total energy gain   :        -0.2815227 Eh     -176.6582 kcal/mol
 total RMSD          :         1.1486983 a0        0.6079 Å
------------------------------------------------------------------------
 SUCCESS!
 geometry successfully optimized!

--------------------------------------------------------------------------------

 FINAL CALCULATION SUMMARY
 =========================

> Final molecular gradient ( Eh/a0 ):
             ∂E/∂x             ∂E/∂y             ∂E/∂z
        0.00017271       -0.00003056       -0.00019257
       -0.00001068        0.00000438        0.00002687
       -0.00016204        0.00002618        0.00016570
> Gradient norm:        0.00035086 Eh/a0

> Writing crest.engrad ... done.

--------------------------------------------------------------------------------

 -----------------
 Output structure:
 -----------------
     3

 O         0.17866812        0.13231044       -0.09343472
 H         0.43983852        1.01871471        0.17266172
 H         0.77193337       -0.12164035       -0.80652682

> Optimized geometry written to crestopt.xyz

==========================================
 TOTAL ENERGY          -5.0734025156 Eh
 GRADIENT NORM          0.0003508607 Eh/a0
==========================================

 -----------------
 Wall Time Summary
 -----------------
 CREST runtime (total)               0 d,  0 h,  0 min,  0.145 sec
 ------------------------------------------------------------------
 Geometry optimization      ...        0 min,  0.069 sec ( 47.829%)
 I/O and setup              ...        0 min,  0.075 sec ( 52.171%)
 ------------------------------------------------------------------
 * wall-time:     0 d,  0 h,  0 min,  0.145 sec
 *  cpu-time:     0 d,  0 h,  0 min,  2.048 sec
 * ratio c/w:    14.155 speedup
 ------------------------------------------------------------------
 * Total number of energy+grad calls: 14

 CREST terminated normally.
