
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: 155
                Parallel Processing: True
============================================================


Logging results to: logs_20260904_223152
converged SCF energy = -1896.64413735324
Spin 0 (2S+1=1) converged: E = -1896.644137 Ha

Lowest energy: spin=0 (2S+1=1), E=-1896.644137 Ha
Saving GPU object type: <class 'gpu4pyscf.dft.rks.RKS'>
Saving functional (from parameter): b3lyp
Saved to molecule_alone.chk, Energy: -1896.6441373532375 (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
                t1_exe: 0.323716
                t2_exe: 0.598106
                t3_exe: 1.466334
============================================================


Running combined calculation with all 155 surface points...
Summary log initialized: logs_20260904_223152/calculation_summary.out

=== Resurrecting /data/PHO_WORK/sajagbe2/QMMM/LOVCalculations/lf-proto/lov-protein/coupled-combined/AT2/triplet/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/tmpsvkhzv6u.chk
max_memory 4000 MB (current use 1585 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= 10626.9919330336
  HOMO = -0.118156778507797  LUMO = -0.106522076832579
cycle= 1 E= -1364.40991342691  delta_E= -1.2e+04  |g|= 28.6  |ddm|= 1.61e+03
  HOMO = -2.02107602289752  LUMO = -1.99240016439098
cycle= 2 E= 109.750235505883  delta_E= 1.47e+03  |g|= 35.1  |ddm|= 1.61e+03
  HOMO = -2.9455662640351  LUMO = -2.91568195947838
cycle= 3 E= -602.224974530765  delta_E= -712  |g|= 38.3  |ddm|=  192
  HOMO = -0.437895693262823  LUMO = -0.428765930307767
cycle= 4 E= -1412.6870199064  delta_E= -810  |g|= 28.3  |ddm|=  153
  HOMO = 0.0620438345371311  LUMO = 0.0818497642960798
cycle= 5 E= -1472.22221186445  delta_E= -59.5  |g|= 24.2  |ddm|=  140
  HOMO = -0.148551984585097  LUMO = -0.130585674085568
cycle= 6 E= -1522.35816039315  delta_E= -50.1  |g|= 24.3  |ddm|=  150
  HOMO = 0.170808519529943  LUMO = 0.179500857343272
cycle= 7 E= -1737.97116558413  delta_E= -216  |g|= 15.4  |ddm|=  130
  HOMO = -0.0124922623698367  LUMO = -0.00741148659580333
cycle= 8 E= -1279.34608288214  delta_E=  459  |g|= 33.7  |ddm|=  273
  HOMO = 0.00645118456530081  LUMO = 0.0108534967038225
cycle= 9 E= -1765.63830964899  delta_E= -486  |g|= 14.6  |ddm|=  234
  HOMO = 0.0785024702666507  LUMO = 0.0878493407503725
cycle= 10 E= -1747.35328585679  delta_E= 18.3  |g|= 13.3  |ddm|=   60
  HOMO = 0.158537537447511  LUMO = 0.164627532999077
cycle= 11 E= -719.97687791056  delta_E= 1.03e+03  |g|= 35.7  |ddm|=  136
  HOMO = 0.132640677377421  LUMO = 0.136436887302146
cycle= 12 E= -1762.79896254531  delta_E= -1.04e+03  |g|= 13.7  |ddm|=  110
  HOMO = 0.0764827746285493  LUMO = 0.0840639198903718
cycle= 13 E= -1886.47239624949  delta_E= -124  |g|= 4.31  |ddm|= 37.1
  HOMO = 0.153602815522877  LUMO = 0.162737622926356
cycle= 14 E= -1874.28234763648  delta_E= 12.2  |g|= 7.95  |ddm|= 18.9
  HOMO = 0.104653269971107  LUMO = 0.147876193664993
cycle= 15 E= -1895.46501299476  delta_E= -21.2  |g|= 2.08  |ddm|= 17.7
  HOMO = 0.0658748672314622  LUMO = 0.155046461122358
cycle= 16 E= -1896.09724275684  delta_E= -0.632  |g|= 1.45  |ddm|= 3.46
  HOMO = 0.00918819617345186  LUMO = 0.112282893699469
cycle= 17 E= -1896.506004066  delta_E= -0.409  |g|= 0.605  |ddm|= 1.79
  HOMO = 0.0538222754634591  LUMO = 0.0939276290171291
cycle= 18 E= -1896.5408139576  delta_E= -0.0348  |g|= 0.491  |ddm|= 0.848
  HOMO = 0.09141160866368  LUMO = 0.117120428324127
cycle= 19 E= -1895.95316689948  delta_E= 0.588  |g|= 1.12  |ddm|= 2.43
  HOMO = 0.0737717883451409  LUMO = 0.0868126367988084
cycle= 20 E= -1896.07200812306  delta_E= -0.119  |g|= 0.914  |ddm|= 0.345
  HOMO = 0.0548706959955374  LUMO = 0.0841459031896239
cycle= 21 E= -1896.57298859661  delta_E= -0.501  |g|= 0.381  |ddm|= 2.38
  HOMO = 0.0648515273921093  LUMO = 0.075673854693801
cycle= 22 E= -1896.58799773505  delta_E= -0.015  |g|= 0.284  |ddm|= 0.206
  HOMO = 0.0695969787159546  LUMO = 0.0731499580549605
cycle= 23 E= -1896.59059842937  delta_E= -0.0026  |g|= 0.272  |ddm|= 0.106
  HOMO = 0.0672244874180792  LUMO = 0.0747674307120996
cycle= 24 E= -1896.58919351008  delta_E= 0.0014  |g|= 0.28  |ddm|= 0.043
  HOMO = 0.0684402230924484  LUMO = 0.0733116855153715
cycle= 25 E= -1896.59108579854  delta_E= -0.00189  |g|= 0.274  |ddm|= 0.0641
  HOMO = 0.0668333367010657  LUMO = 0.0747910601693721
cycle= 26 E= -1896.59016667392  delta_E= 0.000919  |g|= 0.275  |ddm|= 0.0425
  HOMO = 0.0700915667607225  LUMO = 0.0738769915341728
cycle= 27 E= -1896.59272123799  delta_E= -0.00255  |g|= 0.265  |ddm|= 0.0773
  HOMO = 0.069884837957256  LUMO = 0.0798577969645225
cycle= 28 E= -1896.09249666835  delta_E=  0.5  |g|= 0.878  |ddm|= 2.35
  HOMO = 0.0729880071313643  LUMO = 0.0764177782088124
cycle= 29 E= -1896.13903121464  delta_E= -0.0465  |g|= 0.863  |ddm|= 0.319
  HOMO = 0.0724129954480432  LUMO = 0.0769632144977502
cycle= 30 E= -1896.2050423174  delta_E= -0.066  |g|= 0.849  |ddm|= 0.265
  HOMO = 0.072214830138009  LUMO = 0.0782721879685645
cycle= 31 E= -1896.15902157261  delta_E= 0.046  |g|= 0.868  |ddm|= 0.169
  HOMO = 0.071170679918132  LUMO = 0.0813340014119996
cycle= 32 E= -1896.11849160223  delta_E= 0.0405  |g|= 0.88  |ddm|= 0.184
  HOMO = 0.069607450127368  LUMO = 0.0821508480474979
cycle= 33 E= -1896.09616969415  delta_E= 0.0223  |g|= 0.891  |ddm|= 0.152
  HOMO = 0.0679806409293055  LUMO = 0.101001102882109
cycle= 34 E= -1896.0566788059  delta_E= 0.0395  |g|= 0.942  |ddm|= 0.181
  HOMO = 0.0669965948625692  LUMO = 0.0905012638746651
cycle= 35 E= -1896.07494279497  delta_E= -0.0183  |g|= 0.912  |ddm|= 0.107
  HOMO = 0.14375299606589  LUMO = 0.153121348999355
cycle= 36 E= -1882.17311566769  delta_E= 13.9  |g|=  4.6  |ddm|= 16.5
  HOMO = 0.0622874247812944  LUMO = 0.171302304185242
cycle= 37 E= -1896.15560174049  delta_E=  -14  |g|= 1.38  |ddm|= 16.2
  HOMO = 0.0175111826910191  LUMO = 0.136731201170714
cycle= 38 E= -1896.46913430321  delta_E= -0.314  |g|= 0.699  |ddm|= 0.929
  HOMO = -0.00657552460459969  LUMO = 0.119656084410894
cycle= 39 E= -1896.52060747319  delta_E= -0.0515  |g|= 0.558  |ddm|= 0.402
  HOMO = 0.0203073762316906  LUMO = 0.0977199414695094
cycle= 40 E= -1896.55916934966  delta_E= -0.0386  |g|= 0.426  |ddm|= 0.315
  HOMO = 0.0829782155506836  LUMO = 0.111800817908595
cycle= 41 E= -1896.02746628823  delta_E= 0.532  |g|= 0.985  |ddm|= 2.41
  HOMO = 0.0875947416682517  LUMO = 0.115998796679138
cycle= 42 E= -1896.02304301574  delta_E= 0.00442  |g|= 0.992  |ddm|= 0.132
  HOMO = 0.0695257172234265  LUMO = 0.0832630544436466
cycle= 43 E= -1896.08879079109  delta_E= -0.0657  |g|= 0.884  |ddm|= 0.27
  HOMO = 0.0718678314784055  LUMO = 0.0791078417462749
cycle= 44 E= -1896.08430284719  delta_E= 0.00449  |g|= 0.887  |ddm|= 0.183

WARN: HOMO 0.0730252625844651 == LUMO 0.0733692634736783

cycle= 45 E= -1896.61929121773  delta_E= -0.535  |g|= 0.205  |ddm|= 2.26
  HOMO = 0.0672810743440961  LUMO = 0.0778192180185875
cycle= 46 E= -1896.5955599279  delta_E= 0.0237  |g|= 0.268  |ddm|= 0.361
  HOMO = 0.058836144920524  LUMO = 0.0797981091887361
cycle= 47 E= -1896.58534108164  delta_E= 0.0102  |g|= 0.307  |ddm|= 0.19
  HOMO = 0.0574970230447379  LUMO = 0.0802895527127137
cycle= 48 E= -1896.58418768845  delta_E= 0.00115  |g|= 0.31  |ddm|= 0.0763
  HOMO = 0.0584267577986165  LUMO = 0.0800957338208628
cycle= 49 E= -1896.58473476818  delta_E= -0.000547  |g|= 0.305  |ddm|= 0.0307
  HOMO = 0.0712701200503935  LUMO = 0.0747050512108533
cycle= 50 E= -1896.61611265494  delta_E= -0.0314  |g|= 0.209  |ddm|= 0.51

WARN: SCF failed to converge

SCF not converged.
SCF energy = -1896.61611265494
Resurrected GPU DFT object: <class 'gpu4pyscf.dft.rks.RKS'>, Energy: -1896.6161126549446
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 1705 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  get_hcore energy_nuc  of <class 'gpu4pyscf.dft.rks.RKS'>
<class 'gpu4pyscf.dft.rks.RKS'> does not have attributes  spin charge basis
Set gradient conv threshold to 3.16228e-05
init E= -1896.66157586902
  HOMO = 0.103271012539606  LUMO = 0.10485819708589
cycle= 1 E= -1888.95554291079  delta_E= 7.71  |g|= 3.16  |ddm|= 4.58
  HOMO = 0.186564566387096  LUMO = 0.197256060967938
cycle= 2 E= -1244.3472065137  delta_E=  645  |g|= 24.7  |ddm|= 71.5
  HOMO = 0.167008860268595  LUMO = 0.182273996702541
cycle= 3 E= -1718.12165703855  delta_E= -474  |g|= 15.1  |ddm|= 55.3
  HOMO = 0.096125157127802  LUMO = 0.102085588616164
cycle= 4 E= -1863.25664979393  delta_E= -145  |g|= 7.05  |ddm|= 30.2
  HOMO = 0.121317455813889  LUMO = 0.161923688900311
cycle= 5 E= -1895.14555814366  delta_E= -31.9  |g|= 2.46  |ddm|= 21.4
  HOMO = 0.123974126066357  LUMO = 0.132502300771714
cycle= 6 E= -1896.16937953706  delta_E= -1.02  |g|= 1.28  |ddm|= 3.05
  HOMO = 0.0446114182718296  LUMO = 0.154029075871574
cycle= 7 E= -1896.4037674033  delta_E= -0.234  |g|= 0.895  |ddm|= 1.85
  HOMO = 0.0012299373918774  LUMO = 0.133611930122924
cycle= 8 E= -1896.51585791311  delta_E= -0.112  |g|= 0.701  |ddm|= 0.906
  HOMO = 0.0125995615508898  LUMO = 0.0739772036665576
cycle= 9 E= -1896.61395758564  delta_E= -0.0981  |g|= 0.404  |ddm|= 0.76
  HOMO = 0.0961263992282814  LUMO = 0.113576682512746
cycle= 10 E= -1893.24039216352  delta_E= 3.37  |g|= 2.14  |ddm|= 3.66
  HOMO = 0.0549721980348383  LUMO = 0.0717920821252709
cycle= 11 E= -1896.10011344294  delta_E= -2.86  |g|= 0.947  |ddm|= 2.77
  HOMO = 0.0450557061671456  LUMO = 0.0685737772091144
cycle= 12 E= -1896.62714681847  delta_E= -0.527  |g|= 0.326  |ddm|= 2.37
  HOMO = 0.051110768608004  LUMO = 0.0739615842640957
cycle= 13 E= -1896.09397747888  delta_E= 0.533  |g|= 0.943  |ddm|= 2.37
  HOMO = 0.0560850510830064  LUMO = 0.0640685090123336
cycle= 14 E= -1896.12106873119  delta_E= -0.0271  |g|= 0.897  |ddm|= 0.137
  HOMO = 0.0563545622528875  LUMO = 0.0629619124595956
cycle= 15 E= -1896.12406789559  delta_E= -0.003  |g|= 0.893  |ddm|= 0.0573
  HOMO = 0.0461012994391646  LUMO = 0.0622999394918999
cycle= 16 E= -1896.63247935205  delta_E= -0.508  |g|= 0.291  |ddm|= 2.36
  HOMO = 0.0444212206156659  LUMO = 0.0632805769862663
cycle= 17 E= -1896.63237541436  delta_E= 0.000104  |g|= 0.293  |ddm|= 0.0739
  HOMO = 0.048969961966935  LUMO = 0.0612407398385922
cycle= 18 E= -1896.6344534577  delta_E= -0.00208  |g|= 0.28  |ddm|= 0.0414
  HOMO = 0.0561778651003421  LUMO = 0.0584669518789114
cycle= 19 E= -1896.65337291351  delta_E= -0.0189  |g|= 0.226  |ddm|= 0.427
  HOMO = 0.0563695135734288  LUMO = 0.0585937804537722
cycle= 20 E= -1896.61951856087  delta_E= 0.0339  |g|= 0.406  |ddm|= 1.29
  HOMO = 0.0535442594001186  LUMO = 0.059363303358675
cycle= 21 E= -1896.60099518421  delta_E= 0.0185  |g|= 0.454  |ddm|= 0.129
  HOMO = 0.0515283028290735  LUMO = 0.0706445337543328
cycle= 22 E= -1896.19875423263  delta_E= 0.402  |g|= 0.899  |ddm|= 1.14
  HOMO = 0.0515609003944791  LUMO = 0.0706082213400965
cycle= 23 E= -1896.19908840903  delta_E= -0.000334  |g|= 0.899  |ddm|= 0.015
  HOMO = 0.0521668417662563  LUMO = 0.069268115401442
cycle= 24 E= -1896.21817176773  delta_E= -0.0191  |g|= 0.888  |ddm|= 0.0586
  HOMO = 0.0532927987960168  LUMO = 0.0675729069649541
cycle= 25 E= -1896.25132295911  delta_E= -0.0332  |g|= 0.869  |ddm|= 0.104
  HOMO = 0.0540901127930336  LUMO = 0.0648444461807284
cycle= 26 E= -1896.35038998771  delta_E= -0.0991  |g|= 0.808  |ddm|= 0.281
  HOMO = 0.0543724759650202  LUMO = 0.0653940953416474
cycle= 27 E= -1896.21845652402  delta_E= 0.132  |g|= 0.874  |ddm|= 0.405
  HOMO = 0.0500277380560888  LUMO = 0.0661223754802932
cycle= 28 E= -1896.67300516351  delta_E= -0.455  |g|= 0.206  |ddm|= 1.88
  HOMO = 0.047325995973538  LUMO = 0.0626646072405962
cycle= 29 E= -1896.66535559943  delta_E= 0.00765  |g|= 0.23  |ddm|= 0.343
  HOMO = 0.0459157291949005  LUMO = 0.0597166066199565
cycle= 30 E= -1896.6571986798  delta_E= 0.00816  |g|= 0.255  |ddm|= 0.274
  HOMO = 0.0517295527530619  LUMO = 0.0605012595556577
cycle= 31 E= -1896.68406498301  delta_E= -0.0269  |g|= 0.0849  |ddm|= 0.397
  HOMO = 0.0527184741852139  LUMO = 0.0611650970463655
cycle= 32 E= -1896.67747806598  delta_E= 0.00659  |g|= 0.157  |ddm|= 0.463
  HOMO = 0.0521885922073174  LUMO = 0.0615059022980001
cycle= 33 E= -1896.67799097978  delta_E= -0.000513  |g|= 0.15  |ddm|= 0.0372
  HOMO = 0.0516492992400788  LUMO = 0.0614886046619718
cycle= 34 E= -1896.68552573549  delta_E= -0.00753  |g|= 0.0752  |ddm|= 0.132
  HOMO = 0.0520227464650034  LUMO = 0.0614704556144707
cycle= 35 E= -1896.68176806517  delta_E= 0.00376  |g|= 0.119  |ddm|= 0.0788
  HOMO = 0.051965061163581  LUMO = 0.0615737768778439
cycle= 36 E= -1896.68097069969  delta_E= 0.000797  |g|= 0.126  |ddm|= 0.0176
  HOMO = 0.0516335281405742  LUMO = 0.061746183186662
cycle= 37 E= -1896.68610437474  delta_E= -0.00513  |g|= 0.0645  |ddm|= 0.104
  HOMO = 0.0513618468507416  LUMO = 0.0616355013584204
cycle= 38 E= -1896.68713522443  delta_E= -0.00103  |g|= 0.0446  |ddm|= 0.0393
  HOMO = 0.0511830617712808  LUMO = 0.0616940866234138
cycle= 39 E= -1896.68786718094  delta_E= -0.000732  |g|= 0.0203  |ddm|= 0.0455
  HOMO = 0.0508448813904603  LUMO = 0.0617392831803599
cycle= 40 E= -1896.68798695288  delta_E= -0.00012  |g|= 0.0125  |ddm|= 0.0624
  HOMO = 0.0509086090682994  LUMO = 0.0617400738020181
cycle= 41 E= -1896.68803466931  delta_E= -4.77e-05  |g|= 0.00721  |ddm|= 0.0103
  HOMO = 0.0509683688494872  LUMO = 0.0617253964464257
cycle= 42 E= -1896.68805726686  delta_E= -2.26e-05  |g|= 0.00176  |ddm|= 0.0105
  HOMO = 0.0509877123035974  LUMO = 0.0617218350024355
cycle= 43 E= -1896.68805870396  delta_E= -1.44e-06  |g|= 0.000206  |ddm|= 0.00334
  HOMO = 0.0509858586736678  LUMO = 0.061720655366953
cycle= 44 E= -1896.68805871187  delta_E= -7.91e-09  |g|= 9.67e-05  |ddm|= 0.000254
  HOMO = 0.0509892331403339  LUMO = 0.061720222078121
cycle= 45 E= -1896.68805868022  delta_E= 3.17e-08  |g|= 0.000272  |ddm|= 0.000586
  HOMO = 0.050987146483465  LUMO = 0.0617203177133473
cycle= 46 E= -1896.68805870727  delta_E= -2.71e-08  |g|= 0.000123  |ddm|= 0.000285
  HOMO = 0.0509871562176144  LUMO = 0.0617210836463839
cycle= 47 E= -1896.68805871254  delta_E= -5.27e-09  |g|= 6.06e-05  |ddm|= 0.000119
  HOMO = 0.0509866346434024  LUMO = 0.0617208801002944
cycle= 48 E= -1896.68805871373  delta_E= -1.19e-09  |g|= 3.23e-05  |ddm|= 5.76e-05
  HOMO = 0.0509861531148282  LUMO = 0.0617209461253929
cycle= 49 E= -1896.68805871411  delta_E= -3.86e-10  |g|= 1.37e-05  |ddm|= 8.7e-05
converged SCF energy = -1896.68805871411
Running TDDFT in current process (force_single_gpu=True)


******** <class 'gpu4pyscf.tdscf.rks.TDDFT'> for <class 'gpu4pyscf.dft.rks.RKS'> ********
nstates = 3 triplet
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 1685 MB)


Excited State energies (eV)
[0.34387728 0.57514542 1.49745764]
Combined effects: {'t1_exe_effect': 0.020112946315420877, 't2_exe_effect': -0.0230020191465089, 't3_exe_effect': 0.031101501762847317}

Final statistics written to: logs_20260904_223152/calculation_summary.out
Raw properties appended to: logs_20260904_223152/calculation_summary.out
Created: ligand_t1_exe.mol2
Created: ligand_t2_exe.mol2
Created: ligand_t3_exe.mol2
Created: ligand_t1_exe_normalized.mol2
Created: ligand_t2_exe_normalized.mol2
Created: ligand_t3_exe_normalized.mol2

Created: ligand_tuning_summary.csv

Organizing results into: results_ligand_2026-09-04_22-36-18/
  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.
