
4 GPU(s) detected.

Patched coupled.in -> num_procs = 4 (SLURM_GPUS_ON_NODE='4')
/home/users/sajagbe2/.local/lib/python3.11/site-packages/pyscf/dft/libxc.py:511: UserWarning: Since PySCF-2.3, B3LYP (and B3P86) are changed to the VWN-RPA variant, corresponding to the original definition by Stephens et al. (issue 1480) and the same as the B3LYP functional in Gaussian. To restore the VWN5 definition, you can put the setting "B3LYP_WITH_VWN5 = True" in pyscf_conf.py
  warnings.warn('Since PySCF-2.3, B3LYP (and B3P86) are changed to the VWN-RPA variant, '


============================================================
                   Electrostatic Map Suite
                    By Stephen O. Ajagbe
============================================================
============================================================
                  Electrostatic Tuning Maps
             Built on efforts by the Gozem Lab
   See: https://pubs.acs.org/doi/10.1021/acs.jpcb.9b00489
============================================================



4 GPU(s) detected.

Calculating Tuning of:  ['exe']
Using molecular states: {'neutral': True, 'td': True}


============================================================
                Calculation Type: combined
                Number of surface points: 148
                Parallel Processing: True
============================================================


Logging results to: logs_20260904_223152

WARN: SCF failed to converge

SCF not converged.
SCF energy = -1896.64139659214
converged SCF energy = -1896.6443201067
Spin 0 (2S+1=1) converged: E = -1896.644320 Ha

Lowest energy: spin=0 (2S+1=1), E=-1896.644320 Ha
Saving GPU object type: <class 'gpu4pyscf.scf.soscf.SecondOrderRKS'>
Saving functional (from parameter): b3lyp
Saved to molecule_alone.chk, Energy: -1896.6443201067013 (GPU)
Multi-GPU detected. Using subprocess for single-GPU TDDFT...
TDDFT completed in subprocess on GPU 0, states: 3


============================================================
                Raw Properties (No Surface)
                Total raw properties calculated: 3
                s1_exe: 0.132391
                s2_exe: 0.588544
                s3_exe: 0.817953
============================================================


Running combined calculation with all 148 surface points...
Summary log initialized: logs_20260904_223152/calculation_summary.out

=== Resurrecting /data/PHO_WORK/sajagbe2/QMMM/LOVCalculations/lf-proto/lov-protein/coupled-combined/AS1/singlet/molecule_alone.chk ===
Loaded XC functional: b3lyp
Creating DFT object with xc=b3lyp
Converting <class 'pyscf.dft.rks.RKS'> to GPU...
Successfully converted to GPU: <class 'gpu4pyscf.dft.rks.RKS'>


******** <class 'gpu4pyscf.dft.rks.RKS'> ********
method = RKS
initial guess = chkfile
damping factor = 0
level_shift factor = 0
DIIS = <class 'gpu4pyscf.scf.diis.CDIIS'>
diis_start_cycle = 1
diis_space = 8
diis_damp = 0
SCF conv_tol = 1e-09
SCF conv_tol_grad = None
SCF max_cycles = 50
direct_scf = True
direct_scf_tol = 1e-13
chkfile to save SCF result = /tmp/tmptmzi2otw.chk
max_memory 4000 MB (current use 1879 MB)
XC library gpu4pyscf.dft.libxc version 7.0.0 (CUDA)
    unable to decode the reference due to https://github.com/NVIDIA/cuda-python/issues/29
XC functionals = b3lyp
small_rho_cutoff = 1e-07
Set gradient conv threshold to 3.16228e-05
init E= 3092024.48772283
  HOMO = -10.060850561668  LUMO = -10.056703939263
cycle= 1 E= 392.199019485185  delta_E= -3.09e+06  |g|= 50.3  |ddm|= 1.12e+03
  HOMO = -11.2570046706792  LUMO = -11.2493730842077
cycle= 2 E= 717.622332063344  delta_E=  325  |g|= 43.1  |ddm|= 1.1e+03
  HOMO = -1.60847432399247  LUMO = -1.60063281186968
cycle= 3 E= -697.919533962803  delta_E= -1.42e+03  |g|= 35.6  |ddm|=  241
  HOMO = -0.529558541080098  LUMO = -0.520527146959019
cycle= 4 E= -1125.91794189753  delta_E= -428  |g|=   26  |ddm|=  282
  HOMO = -1.37325937503215  LUMO = -1.36812650245258
cycle= 5 E= -283.191911354909  delta_E=  843  |g|= 36.7  |ddm|=  254
  HOMO = -0.760625096544704  LUMO = -0.74671966348732
cycle= 6 E= -905.602280139899  delta_E= -622  |g|= 44.6  |ddm|=  356
  HOMO = -0.0809488351122599  LUMO = -0.0760180033244016
cycle= 7 E= -1741.33310097116  delta_E= -836  |g|= 17.7  |ddm|=  305
  HOMO = 0.214142663757967  LUMO = 0.21970658260551
cycle= 8 E= -1471.97036139728  delta_E=  269  |g|= 23.5  |ddm|=   89
  HOMO = 0.0608853203050991  LUMO = 0.0841861365448266
cycle= 9 E= -1697.28930594625  delta_E= -225  |g|= 16.5  |ddm|=  145
  HOMO = 0.088510435237939  LUMO = 0.101377045157499
cycle= 10 E= -1429.55844704738  delta_E=  268  |g|= 23.6  |ddm|=  149
  HOMO = 0.152927582183935  LUMO = 0.159484482809558
cycle= 11 E= -1785.17360710653  delta_E= -356  |g|=   13  |ddm|= 64.7
  HOMO = 0.0288412185864771  LUMO = 0.0378214482288202
cycle= 12 E= -1549.57186228767  delta_E=  236  |g|= 24.8  |ddm|= 78.8
  HOMO = 0.148603221123158  LUMO = 0.162178295562473
cycle= 13 E= -1585.9871012345  delta_E= -36.4  |g|= 18.1  |ddm|=  156
  HOMO = 0.122188027063896  LUMO = 0.127486127195946
cycle= 14 E= -1827.85558313987  delta_E= -242  |g|= 9.97  |ddm|=  138
  HOMO = 0.0681229728301281  LUMO = 0.072005069691405
cycle= 15 E= -1717.28779103198  delta_E=  111  |g|= 17.4  |ddm|= 73.8
  HOMO = -0.0173366102387161  LUMO = -0.0121038050224057
cycle= 16 E= -1736.80329689732  delta_E= -19.5  |g|= 16.3  |ddm|= 86.4
  HOMO = -0.0136072416553517  LUMO = 0.0359917493663674
cycle= 17 E= -1895.51278264785  delta_E= -159  |g|= 2.16  |ddm|= 72.6
  HOMO = 0.129398273689494  LUMO = 0.145456067191463
cycle= 18 E= -1883.84418097716  delta_E= 11.7  |g|=  5.8  |ddm|= 12.8
  HOMO = 0.0335961143913211  LUMO = 0.120937824491569
cycle= 19 E= -1896.36231383606  delta_E= -12.5  |g|= 0.987  |ddm|= 12.1
  HOMO = 0.0751131665176136  LUMO = 0.0845834708766544
cycle= 20 E= -1896.52804552186  delta_E= -0.166  |g|= 0.574  |ddm|= 1.53
  HOMO = 0.0758042693306211  LUMO = 0.10322564246246
cycle= 21 E= -1895.94043250986  delta_E= 0.588  |g|= 1.14  |ddm|= 2.47
  HOMO = 0.0601883408116449  LUMO = 0.0781133048439724
cycle= 22 E= -1896.5730294693  delta_E= -0.633  |g|= 0.396  |ddm|= 2.41
  HOMO = 0.0688324257518578  LUMO = 0.0790508233488327
cycle= 23 E= -1896.08308173989  delta_E= 0.49  |g|= 0.891  |ddm|=  2.4
  HOMO = 0.0647444565358106  LUMO = 0.0770474718810285
cycle= 24 E= -1896.58526650816  delta_E= -0.502  |g|= 0.307  |ddm|= 2.38
  HOMO = 0.0704215154455166  LUMO = 0.0750405492181871
cycle= 25 E= -1896.59044974922  delta_E= -0.00518  |g|= 0.272  |ddm|= 0.135
  HOMO = 0.0709726310211293  LUMO = 0.0814496405814637
cycle= 26 E= -1896.08782908468  delta_E= 0.503  |g|= 0.885  |ddm|= 2.38
  HOMO = 0.0723225708907067  LUMO = 0.0765255329396232
cycle= 27 E= -1896.1071406109  delta_E= -0.0193  |g|= 0.881  |ddm|= 0.208
  HOMO = 0.072576750228678  LUMO = 0.0748101863116345
cycle= 28 E= -1896.14560845332  delta_E= -0.0385  |g|= 0.87  |ddm|= 0.189
  HOMO = 0.0722097330788055  LUMO = 0.076226432587642
cycle= 29 E= -1896.10717824195  delta_E= 0.0384  |g|= 0.878  |ddm|= 0.195
  HOMO = 0.0719622216004015  LUMO = 0.0769997024826845
cycle= 30 E= -1896.09951962834  delta_E= 0.00766  |g|= 0.88  |ddm|= 0.056
  HOMO = 0.0732581379567532  LUMO = 0.0744586772186025
cycle= 31 E= -1896.37240324994  delta_E= -0.273  |g|= 0.755  |ddm|= 0.943
  HOMO = 0.0695242798255943  LUMO = 0.0778262676078881
cycle= 32 E= -1896.12725925002  delta_E= 0.245  |g|= 0.882  |ddm|= 0.766
  HOMO = 0.0697224614916056  LUMO = 0.0806559468894571
cycle= 33 E= -1896.11299824511  delta_E= 0.0143  |g|= 0.886  |ddm|= 0.0975
  HOMO = 0.0672621380314578  LUMO = 0.08550576873409
cycle= 34 E= -1896.25266493521  delta_E= -0.14  |g|= 0.821  |ddm|= 0.57
  HOMO = 0.06783148512902  LUMO = 0.0801296012311751
cycle= 35 E= -1896.47990322117  delta_E= -0.227  |g|= 0.595  |ddm|= 0.73
  HOMO = 0.0666583589177838  LUMO = 0.0785825678261201
cycle= 36 E= -1896.60831936817  delta_E= -0.128  |g|= 0.295  |ddm|= 0.632
  HOMO = 0.0400683778869412  LUMO = 0.0906466802510978
cycle= 37 E= -1896.57823292452  delta_E= 0.0301  |g|= 0.356  |ddm|= 1.37
  HOMO = 0.0509226525202536  LUMO = 0.0842567833205049
cycle= 38 E= -1896.58581114576  delta_E= -0.00758  |g|= 0.315  |ddm|= 0.116
  HOMO = 0.0617760927875573  LUMO = 0.0797464104263956
cycle= 39 E= -1896.59304711783  delta_E= -0.00724  |g|= 0.285  |ddm|= 0.129
  HOMO = 0.0688799591018822  LUMO = 0.0766776218135505
cycle= 40 E= -1896.64268921821  delta_E= -0.0496  |g|= 0.0777  |ddm|= 0.943
  HOMO = 0.0692191849686811  LUMO = 0.0778755219278166
cycle= 41 E= -1896.62888110115  delta_E= 0.0138  |g|= 0.189  |ddm|= 0.278
  HOMO = 0.0683770468943408  LUMO = 0.078963395280527
cycle= 42 E= -1896.41374028956  delta_E= 0.215  |g|= 0.703  |ddm|= 0.87
  HOMO = 0.0682497315596386  LUMO = 0.0779301899172275
cycle= 43 E= -1896.48398733925  delta_E= -0.0702  |g|= 0.603  |ddm|= 0.211
  HOMO = 0.0681257434275515  LUMO = 0.0776792768923254
cycle= 44 E= -1896.51718174469  delta_E= -0.0332  |g|= 0.55  |ddm|= 0.13
  HOMO = 0.068424406788037  LUMO = 0.0783142749479138
cycle= 45 E= -1896.46491853349  delta_E= 0.0523  |g|= 0.638  |ddm|= 0.183
  HOMO = 0.0682110803727611  LUMO = 0.0778412853478712
cycle= 46 E= -1896.48022219469  delta_E= -0.0153  |g|= 0.61  |ddm|= 0.054
  HOMO = 0.0681905372514422  LUMO = 0.0776182342114554
cycle= 47 E= -1896.48795486742  delta_E= -0.00773  |g|= 0.598  |ddm|= 0.0306
  HOMO = 0.0675014453493581  LUMO = 0.0775835730611885
cycle= 48 E= -1896.59877280042  delta_E= -0.111  |g|= 0.326  |ddm|= 0.44
  HOMO = 0.064352739328998  LUMO = 0.0782903859727997
cycle= 49 E= -1896.63954553476  delta_E= -0.0408  |g|= 0.106  |ddm|= 0.728
  HOMO = 0.0652838197875929  LUMO = 0.079036013531919
cycle= 50 E= -1896.63273431431  delta_E= 0.00681  |g|= 0.151  |ddm|= 0.157

WARN: SCF failed to converge

SCF not converged.
SCF energy = -1896.63273431431
Resurrected GPU DFT object: <class 'gpu4pyscf.dft.rks.RKS'>, Energy: -1896.6327343143103
Multi-GPU detected. Using subprocess for single-GPU TDDFT...
TDDFT completed in subprocess on GPU 0, states: 3


******** <class 'gpu4pyscf.dft.rks.RKS'> ********
method = RKS
initial guess = chkfile
damping factor = 0
level_shift factor = 0
DIIS = <class 'gpu4pyscf.scf.diis.CDIIS'>
diis_start_cycle = 1
diis_space = 8
diis_damp = 0
SCF conv_tol = 1e-09
SCF conv_tol_grad = None
SCF max_cycles = 50
direct_scf = True
direct_scf_tol = 1e-13
chkfile to save SCF result = molecule_alone.chk
max_memory 4000 MB (current use 2032 MB)
XC library gpu4pyscf.dft.libxc version 7.0.0 (CUDA)
    unable to decode the reference due to https://github.com/NVIDIA/cuda-python/issues/29
XC functionals = b3lyp
small_rho_cutoff = 1e-07
Overwritten attributes  energy_nuc get_hcore  of <class 'gpu4pyscf.dft.rks.RKS'>
<class 'gpu4pyscf.dft.rks.RKS'> does not have attributes  charge basis spin
Set gradient conv threshold to 3.16228e-05
init E= -1896.70484083721
  HOMO = 0.0640128765906624  LUMO = 0.0975520009951217
cycle= 1 E= -1895.9646492187  delta_E= 0.74  |g|= 1.17  |ddm|=  2.2
  HOMO = 0.120861815766497  LUMO = 0.146175700552109
cycle= 2 E= -1871.08647514688  delta_E= 24.9  |g|= 6.36  |ddm|= 17.1
  HOMO = -0.0102614794446482  LUMO = 0.0962597232089915
cycle= 3 E= -1896.30826449023  delta_E= -25.2  |g|= 1.36  |ddm|= 16.9
  HOMO = -0.0135113121045348  LUMO = 0.112486914217401
cycle= 4 E= -1896.56853462499  delta_E= -0.26  |g|= 0.63  |ddm|= 0.972
  HOMO = -0.0199157829359036  LUMO = 0.0875267634427937
cycle= 5 E= -1896.63333903236  delta_E= -0.0648  |g|= 0.439  |ddm|= 0.497
  HOMO = 0.0251008058128865  LUMO = 0.0672424038510031
cycle= 6 E= -1896.65602016961  delta_E= -0.0227  |g|= 0.342  |ddm|= 0.317
  HOMO = 0.0618234433555816  LUMO = 0.0935757377413627
cycle= 7 E= -1896.04465256781  delta_E= 0.611  |g|= 1.02  |ddm|=  2.4
  HOMO = 0.0481159724740248  LUMO = 0.0815850589991442
cycle= 8 E= -1896.04920033487  delta_E= -0.00455  |g|= 1.01  |ddm|= 0.166
  HOMO = 0.0428486217126092  LUMO = 0.0764968828117173
cycle= 9 E= -1896.06360725167  delta_E= -0.0144  |g|= 0.984  |ddm|= 0.0958
  HOMO = 0.0548648621247777  LUMO = 0.0877548916666145
cycle= 10 E= -1896.04582290418  delta_E= 0.0178  |g|= 1.01  |ddm|= 0.072
  HOMO = 0.0637344015178851  LUMO = 0.0954938456129388
cycle= 11 E= -1896.0245299342  delta_E= 0.0213  |g|= 1.04  |ddm|= 0.0709
  HOMO = 0.00072955100510586  LUMO = 0.0772438818480954
cycle= 12 E= -1896.64882252425  delta_E= -0.624  |g|= 0.369  |ddm|= 2.43
  HOMO = -0.000263655557944476  LUMO = 0.0758641543783564
cycle= 13 E= -1896.64820886755  delta_E= 0.000614  |g|= 0.38  |ddm|= 0.0725
  HOMO = -3.48417567433657e-05  LUMO = 0.076576207798954
cycle= 14 E= -1896.64829846703  delta_E= -8.96e-05  |g|= 0.376  |ddm|= 0.0387
  HOMO = -0.00121082589833725  LUMO = 0.0771288263023251
cycle= 15 E= -1896.64750958615  delta_E= 0.000789  |g|= 0.379  |ddm|= 0.00767
  HOMO = 0.0358228940963384  LUMO = 0.0639712711785253
cycle= 16 E= -1896.66352613578  delta_E= -0.016  |g|= 0.294  |ddm|= 0.225
  HOMO = 0.0451791018424147  LUMO = 0.0656873891481559
cycle= 17 E= -1896.07071121882  delta_E= 0.593  |g|= 0.972  |ddm|= 2.39
  HOMO = 0.045292686803256  LUMO = 0.0663980924268017
cycle= 18 E= -1896.07210127077  delta_E= -0.00139  |g|= 0.97  |ddm|= 0.159
  HOMO = 0.0410611871532409  LUMO = 0.0760902121172318
cycle= 19 E= -1896.06816715802  delta_E= 0.00393  |g|= 0.979  |ddm|= 0.142
  HOMO = 0.042554130111414  LUMO = 0.0757701190951206
cycle= 20 E= -1896.05578540191  delta_E= 0.0124  |g|= 0.997  |ddm|= 0.133
  HOMO = 0.0432362015411921  LUMO = 0.0722256104633396
cycle= 21 E= -1896.05929392679  delta_E= -0.00351  |g|= 0.992  |ddm|= 0.0515
  HOMO = 0.0427003785520316  LUMO = 0.0761266938154387
cycle= 22 E= -1896.05387341163  delta_E= 0.00542  |g|=    1  |ddm|= 0.0418
  HOMO = 0.0377948992203394  LUMO = 0.0609508734272953
cycle= 23 E= -1896.66807547286  delta_E= -0.614  |g|= 0.266  |ddm|= 2.39
  HOMO = 0.0486932667477519  LUMO = 0.0553501020443333
cycle= 24 E= -1896.67341480854  delta_E= -0.00534  |g|= 0.229  |ddm|=  0.1
  HOMO = 0.0513409359480111  LUMO = 0.0600791948008063
cycle= 25 E= -1896.09689064116  delta_E= 0.577  |g|= 0.932  |ddm|= 2.38
  HOMO = 0.0512443860176296  LUMO = 0.0553447717935073
cycle= 26 E= -1896.09918598191  delta_E= -0.0023  |g|= 0.93  |ddm|= 0.102

WARN: HOMO 0.052423639052683 == LUMO 0.0528553982379986

cycle= 27 E= -1896.71132930572  delta_E= -0.612  |g|= 0.0496  |ddm|= 2.12
  HOMO = 0.0485342794862415  LUMO = 0.0563204231803805
cycle= 28 E= -1896.70412189464  delta_E= 0.00721  |g|= 0.141  |ddm|= 0.353
  HOMO = 0.0494778160603096  LUMO = 0.0577192100002129
cycle= 29 E= -1896.48035588478  delta_E= 0.224  |g|= 0.714  |ddm|= 0.958
  HOMO = 0.049256400172851  LUMO = 0.056896368573869
cycle= 30 E= -1896.6373177663  delta_E= -0.157  |g|= 0.42  |ddm|= 0.513
  HOMO = 0.0492005193048475  LUMO = 0.0566517557477034
cycle= 31 E= -1896.6581114596  delta_E= -0.0208  |g|= 0.356  |ddm|=  0.1
  HOMO = 0.0486754789333541  LUMO = 0.0564393771810842
cycle= 32 E= -1896.70483008318  delta_E= -0.0467  |g|= 0.13  |ddm|= 0.369
  HOMO = 0.0474890693550713  LUMO = 0.0571878275072118
cycle= 33 E= -1896.70492295828  delta_E= -9.29e-05  |g|= 0.129  |ddm|= 0.0172
  HOMO = 0.0473115536424078  LUMO = 0.0573250162663262
cycle= 34 E= -1896.70844528801  delta_E= -0.00352  |g|= 0.0931  |ddm|= 0.0629
  HOMO = 0.0452482110715554  LUMO = 0.0578418683715918
cycle= 35 E= -1896.70912508657  delta_E= -0.00068  |g|= 0.0834  |ddm|= 0.353
  HOMO = 0.0461503995177071  LUMO = 0.0574007498676967
cycle= 36 E= -1896.71178208573  delta_E= -0.00266  |g|= 0.0359  |ddm|= 0.0994
  HOMO = 0.0465755153374544  LUMO = 0.0573937125165847
cycle= 37 E= -1896.71236454512  delta_E= -0.000582  |g|= 0.0109  |ddm|= 0.0544
  HOMO = 0.0467185508073658  LUMO = 0.0573127716571033
cycle= 38 E= -1896.71240146774  delta_E= -3.69e-05  |g|= 0.00672  |ddm|= 0.0362
  HOMO = 0.0467015506891389  LUMO = 0.0573234931258663
cycle= 39 E= -1896.71241564223  delta_E= -1.42e-05  |g|= 0.00381  |ddm|= 0.00567
  HOMO = 0.0466784728598931  LUMO = 0.0573292103641907
cycle= 40 E= -1896.7124218947  delta_E= -6.25e-06  |g|= 0.00125  |ddm|= 0.00536
  HOMO = 0.046675114903344  LUMO = 0.0573333567830762
cycle= 41 E= -1896.71242237284  delta_E= -4.78e-07  |g|= 0.000729  |ddm|= 0.00106
  HOMO = 0.0466715902091377  LUMO = 0.0573339369419544
cycle= 42 E= -1896.71242252868  delta_E= -1.56e-07  |g|= 0.00045  |ddm|= 0.000566
  HOMO = 0.0466686400885588  LUMO = 0.0573340167581545
cycle= 43 E= -1896.71242260322  delta_E= -7.45e-08  |g|= 0.000227  |ddm|= 0.000486
  HOMO = 0.0466657078694811  LUMO = 0.0573353072028007
cycle= 44 E= -1896.71242262653  delta_E= -2.33e-08  |g|= 3.94e-05  |ddm|= 0.000532
  HOMO = 0.0466654156115813  LUMO = 0.0573353578999196
cycle= 45 E= -1896.71242262567  delta_E= 8.59e-10  |g|= 5.73e-05  |ddm|= 4.08e-05
  HOMO = 0.0466661297304663  LUMO = 0.0573352222771807
cycle= 46 E= -1896.71242262728  delta_E= -1.61e-09  |g|= 1.86e-06  |ddm|= 0.000115
  HOMO = 0.0466661909310122  LUMO = 0.0573352197152439
cycle= 47 E= -1896.71242262722  delta_E= 6.46e-11  |g|= 2.76e-06  |ddm|= 9.34e-06
converged SCF energy = -1896.71242262722
Running TDDFT in current process (force_single_gpu=True)


******** <class 'gpu4pyscf.tdscf.rks.TDDFT'> for <class 'gpu4pyscf.dft.rks.RKS'> ********
nstates = 3 singlet
deg_eia_thresh = 1.000e-03
wfnsym = None
conv_tol = 1e-05
eigh lindep = 1e-12
eigh level_shift = 0
eigh max_cycle = 100
chkfile = molecule_alone.chk
max_memory 4000 MB (current use 2021 MB)


Excited State energies (eV)
[0.12005139 0.64017223 0.79175913]
Combined effects: {'s1_exe_effect': -0.012204819397762537, 's2_exe_effect': 0.05164866379139488, 's3_exe_effect': -0.026161679260356507}

Final statistics written to: logs_20260904_223152/calculation_summary.out
Raw properties appended to: logs_20260904_223152/calculation_summary.out
Created: ligand_s1_exe.mol2
Created: ligand_s2_exe.mol2
Created: ligand_s3_exe.mol2
Created: ligand_s1_exe_normalized.mol2
Created: ligand_s2_exe_normalized.mol2
Created: ligand_s3_exe_normalized.mol2

Created: ligand_tuning_summary.csv

Organizing results into: results_ligand_2026-09-04_22-36-44/
  Moved: ligand_tuning_summary.csv
  Moved 6 MOL2 files
  Added normalization parameters to summary
  Moved: logs_20260904_223152/ -> logs/
All expected output files were created.
