
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: 154
                Parallel Processing: True
============================================================


Logging results to: logs_20260904_223733
converged SCF energy = -1896.63131188941
Spin 0 (2S+1=1) converged: E = -1896.631312 Ha

Lowest energy: spin=0 (2S+1=1), E=-1896.631312 Ha
Saving GPU object type: <class 'gpu4pyscf.dft.rks.RKS'>
Saving functional (from parameter): b3lyp
Saved to molecule_alone.chk, Energy: -1896.6313118894077 (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: 0.397155
                t2_exe: 0.525723
                t3_exe: 1.494675
============================================================


Running combined calculation with all 154 surface points...
Summary log initialized: logs_20260904_223733/calculation_summary.out

=== Resurrecting /data/PHO_WORK/sajagbe2/QMMM/LOVCalculations/lf-proto/lov-protein/coupled-combined/CR2/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/tmpuwz4g2jw.chk
max_memory 4000 MB (current use 1724 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= 2169138.04587447
  HOMO = -10.0602201300875  LUMO = -10.0573709789793
cycle= 1 E= 481.826521470351  delta_E= -2.17e+06  |g|= 61.7  |ddm|= 1.32e+03
  HOMO = -11.0590082634146  LUMO = -11.0306859864751
cycle= 2 E= 729.368671368913  delta_E=  248  |g|= 43.9  |ddm|= 1.3e+03
  HOMO = -3.35890285219843  LUMO = -3.3466346491646
cycle= 3 E= 196.944233332147  delta_E= -532  |g|= 36.9  |ddm|=  229
  HOMO = -2.01185116563534  LUMO = -1.99446359145791
cycle= 4 E= -648.986587652477  delta_E= -846  |g|= 30.5  |ddm|=  166
  HOMO = -0.315612987292934  LUMO = -0.303081498824799
cycle= 5 E= -991.548911778723  delta_E= -343  |g|= 27.4  |ddm|=  130
  HOMO = -0.75875688706564  LUMO = -0.74944488126056
cycle= 6 E= -1081.39782871339  delta_E= -89.8  |g|= 30.7  |ddm|=  241
  HOMO = -0.0588293406717396  LUMO = -0.0438168695500672
cycle= 7 E= -1665.22812753635  delta_E= -584  |g|= 13.1  |ddm|=  229
  HOMO = 0.015804716419527  LUMO = 0.067481502615795
cycle= 8 E= 102.132102420307  delta_E= 1.77e+03  |g|= 33.4  |ddm|=  187
  HOMO = 0.190576699380082  LUMO = 0.201522534449379
cycle= 9 E= -1655.02312591461  delta_E= -1.76e+03  |g|= 19.6  |ddm|=  175
  HOMO = 0.0500621576566072  LUMO = 0.0528930223652524
cycle= 10 E= -1349.20178394644  delta_E=  306  |g|= 25.2  |ddm|=  109
  HOMO = 0.0658851169070252  LUMO = 0.0680493519880265
cycle= 11 E= -1770.51785641082  delta_E= -421  |g|= 12.8  |ddm|= 85.6
  HOMO = 0.148003488981843  LUMO = 0.153041008046032
cycle= 12 E= -1716.81133373622  delta_E= 53.7  |g|= 16.4  |ddm|= 50.1
  HOMO = 0.123316059410918  LUMO = 0.161642429161682
cycle= 13 E= -1835.44552879761  delta_E= -119  |g|= 10.1  |ddm|= 61.7
  HOMO = 0.111344803884356  LUMO = 0.120927678438356
cycle= 14 E= -1730.66657975881  delta_E=  105  |g|= 14.3  |ddm|= 56.9
  HOMO = 0.0841018672387792  LUMO = 0.0855121533423816
cycle= 15 E= -1885.2098487705  delta_E= -155  |g|= 4.84  |ddm|= 45.4
  HOMO = 0.0966294722766662  LUMO = 0.106899645312012
cycle= 16 E= -1870.1388184987  delta_E= 15.1  |g|= 7.06  |ddm|= 25.5
  HOMO = 0.0713887077037158  LUMO = 0.0795709222033462
cycle= 17 E= -1892.3991139948  delta_E= -22.3  |g|= 3.13  |ddm|= 26.5
  HOMO = 0.0727584191698537  LUMO = 0.100008605303813
cycle= 18 E= -1895.99054315451  delta_E= -3.59  |g|= 1.58  |ddm|= 8.64
  HOMO = -0.00102857913500299  LUMO = 0.106114413384835
cycle= 19 E= -1896.46463566267  delta_E= -0.474  |g|= 0.717  |ddm|= 1.98
  HOMO = 0.0654017381841705  LUMO = 0.0853505031155902
cycle= 20 E= -1895.95051931604  delta_E= 0.514  |g|= 1.12  |ddm|= 2.56
  HOMO = 0.0142360051695111  LUMO = 0.0952812939416634
cycle= 21 E= -1896.5216011275  delta_E= -0.571  |g|= 0.557  |ddm|= 2.44
  HOMO = 0.0480307401128847  LUMO = 0.0856792436893251
cycle= 22 E= -1896.56569631851  delta_E= -0.0441  |g|= 0.331  |ddm|= 0.396
  HOMO = 0.0660464200702011  LUMO = 0.0738214810651312
cycle= 23 E= -1896.57744217959  delta_E= -0.0117  |g|= 0.277  |ddm|= 0.22
  HOMO = 0.0680533460591869  LUMO = 0.100236389284063
cycle= 24 E= -1896.01068089402  delta_E= 0.567  |g|= 0.993  |ddm|= 2.36
  HOMO = 0.0639765688001091  LUMO = 0.0992753012132353
cycle= 25 E= -1896.03734248349  delta_E= -0.0267  |g|= 0.95  |ddm|= 0.154
  HOMO = 0.0610524011450421  LUMO = 0.0919450192752358
cycle= 26 E= -1896.03606311478  delta_E= 0.00128  |g|= 0.951  |ddm|= 0.128
  HOMO = 0.0611642976060775  LUMO = 0.0908622038927573
cycle= 27 E= -1896.03882422876  delta_E= -0.00276  |g|= 0.946  |ddm|= 0.0174
  HOMO = 0.0663573131484851  LUMO = 0.0733867022033496
cycle= 28 E= -1896.57755992712  delta_E= -0.539  |g|= 0.275  |ddm|= 2.36
  HOMO = 0.0704734649072754  LUMO = 0.075188646797844
cycle= 29 E= -1896.07756336738  delta_E=  0.5  |g|= 0.883  |ddm|= 2.36
  HOMO = 0.0665403105182412  LUMO = 0.0736355266944421
cycle= 30 E= -1896.57769475649  delta_E= -0.5  |g|= 0.273  |ddm|= 2.36
  HOMO = 0.0647337843499162  LUMO = 0.0739861302084101
cycle= 31 E= -1896.57731299643  delta_E= 0.000382  |g|= 0.278  |ddm|= 0.0426
  HOMO = 0.0659332831556931  LUMO = 0.0737491254096188
cycle= 32 E= -1896.57804274764  delta_E= -0.00073  |g|= 0.273  |ddm|= 0.0192
  HOMO = 0.0710357304238278  LUMO = 0.0720383933695578
cycle= 33 E= -1896.62060179163  delta_E= -0.0426  |g|= 0.166  |ddm|=  1.3
  HOMO = 0.0685393330868002  LUMO = 0.076332545389738
cycle= 34 E= -1896.62955606808  delta_E= -0.00895  |g|= 0.0767  |ddm|= 0.212
  HOMO = 0.0646109672952291  LUMO = 0.0750361588391523
cycle= 35 E= -1896.63101801073  delta_E= -0.00146  |g|= 0.0335  |ddm|= 0.139
  HOMO = 0.0663716445037386  LUMO = 0.0765823260549334
cycle= 36 E= -1896.62959531703  delta_E= 0.00142  |g|= 0.0634  |ddm|= 0.141
  HOMO = 0.0665602798696097  LUMO = 0.0762974973067767
cycle= 37 E= -1896.63045607084  delta_E= -0.000861  |g|= 0.05  |ddm|= 0.058
  HOMO = 0.0658386472847753  LUMO = 0.0763282374822868
cycle= 38 E= -1896.63115092871  delta_E= -0.000695  |g|= 0.0203  |ddm|= 0.0456
  HOMO = 0.0655387390361833  LUMO = 0.07625634792944
cycle= 39 E= -1896.63130725266  delta_E= -0.000156  |g|= 0.00441  |ddm|= 0.0318
  HOMO = 0.0654667553764965  LUMO = 0.0762965397570338
cycle= 40 E= -1896.63128411413  delta_E= 2.31e-05  |g|= 0.00768  |ddm|= 0.0178
  HOMO = 0.0655140774853045  LUMO = 0.0762876346263374
cycle= 41 E= -1896.63130720174  delta_E= -2.31e-05  |g|= 0.00316  |ddm|= 0.00886
  HOMO = 0.0655635903660672  LUMO = 0.0762614405729147
cycle= 42 E= -1896.63130801042  delta_E= -8.09e-07  |g|= 0.00292  |ddm|= 0.0115
  HOMO = 0.0655425039379897  LUMO = 0.076264797583241
cycle= 43 E= -1896.63131149881  delta_E= -3.49e-06  |g|= 0.00093  |ddm|= 0.0038
  HOMO = 0.0655315073965698  LUMO = 0.0762639806142939
cycle= 44 E= -1896.63131188204  delta_E= -3.83e-07  |g|= 0.000164  |ddm|= 0.00171
  HOMO = 0.065537360228412  LUMO = 0.076269990374492
cycle= 45 E= -1896.63131188793  delta_E= -5.89e-09  |g|= 6.19e-05  |ddm|= 0.000222
  HOMO = 0.0655355614774173  LUMO = 0.0762679026328871
cycle= 46 E= -1896.63131188733  delta_E= 5.98e-10  |g|= 6.96e-05  |ddm|= 0.00013
  HOMO = 0.0655356620234849  LUMO = 0.0762685880560517
cycle= 47 E= -1896.63131188919  delta_E= -1.87e-09  |g|= 1.75e-05  |ddm|= 0.000128
  HOMO = 0.0655358462240784  LUMO = 0.07626878575154
cycle= 48 E= -1896.63131188927  delta_E= -7.64e-11  |g|= 1.05e-05  |ddm|= 3.27e-05
converged SCF energy = -1896.63131188927
Resurrected GPU DFT object: <class 'gpu4pyscf.dft.rks.RKS'>, Energy: -1896.6313118892695
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 1846 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  charge basis spin
Set gradient conv threshold to 3.16228e-05
init E= -1896.69633855472
  HOMO = 0.0278451547406958  LUMO = 0.0598819556430538
cycle= 1 E= -1896.65959609804  delta_E= 0.0367  |g|= 0.266  |ddm|= 0.847
  HOMO = 0.0863672058176736  LUMO = 0.112582917606475
cycle= 2 E= -1888.37043091097  delta_E= 8.29  |g|= 3.24  |ddm|= 4.68
  HOMO = 0.0463219861682136  LUMO = 0.0509599972395592
cycle= 3 E= -1896.20844987901  delta_E= -7.84  |g|= 0.986  |ddm|= 4.14
  HOMO = 0.0431926282766537  LUMO = 0.0558601633999514
cycle= 4 E= -1896.66555966759  delta_E= -0.457  |g|= 0.217  |ddm|=  2.1
  HOMO = 0.0478090025138245  LUMO = 0.0536701633227954
cycle= 5 E= -1896.240163094  delta_E= 0.425  |g|= 0.898  |ddm|= 2.09
  HOMO = 0.0479031330130068  LUMO = 0.0522769941425116
cycle= 6 E= -1896.38862259228  delta_E= -0.148  |g|= 0.801  |ddm|= 0.392
  HOMO = 0.0481729811618417  LUMO = 0.0515522137609357
cycle= 7 E= -1896.57155681216  delta_E= -0.183  |g|= 0.544  |ddm|= 0.516
  HOMO = 0.0445487757886847  LUMO = 0.0538382036335542
cycle= 8 E= -1896.6962849733  delta_E= -0.125  |g|= 0.055  |ddm|= 0.972
  HOMO = 0.044724127437252  LUMO = 0.0538576904097991
cycle= 9 E= -1896.69612968462  delta_E= 0.000155  |g|= 0.0554  |ddm|= 0.209
  HOMO = 0.0443637635859466  LUMO = 0.0540677676424932
cycle= 10 E= -1896.69452476955  delta_E= 0.0016  |g|= 0.0804  |ddm|= 0.0508
  HOMO = 0.0439745061792977  LUMO = 0.0542262457619007
cycle= 11 E= -1896.69709538322  delta_E= -0.00257  |g|= 0.0308  |ddm|= 0.0961
  HOMO = 0.0436985959556206  LUMO = 0.0544056034525488
cycle= 12 E= -1896.69753463211  delta_E= -0.000439  |g|= 0.00391  |ddm|= 0.0534
  HOMO = 0.0436384192509456  LUMO = 0.0543804334095293
cycle= 13 E= -1896.69754075555  delta_E= -6.12e-06  |g|= 0.00114  |ddm|= 0.00613
  HOMO = 0.0436483676966715  LUMO = 0.0543901771064127
cycle= 14 E= -1896.69754114917  delta_E= -3.94e-07  |g|= 0.000424  |ddm|= 0.0013
  HOMO = 0.0436443754523791  LUMO = 0.0543946198495654
cycle= 15 E= -1896.69754119654  delta_E= -4.74e-08  |g|= 0.00026  |ddm|= 0.00133
  HOMO = 0.043645498389141  LUMO = 0.0543952178125627
cycle= 16 E= -1896.69754121848  delta_E= -2.19e-08  |g|= 0.000147  |ddm|= 0.000257
  HOMO = 0.0436465405094737  LUMO = 0.0543935020970146
cycle= 17 E= -1896.69754122864  delta_E= -1.02e-08  |g|= 1.97e-05  |ddm|= 0.000332
  HOMO = 0.0436467921817851  LUMO = 0.0543935819518454
cycle= 18 E= -1896.69754122842  delta_E= 2.26e-10  |g|= 2.87e-05  |ddm|= 3.13e-05
converged SCF energy = -1896.69754122842
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 1857 MB)


Excited State energies (eV)
[0.46595584 0.58104316 1.53669947]
Combined effects: {'t1_exe_effect': 0.06879829083976197, 't2_exe_effect': 0.05532917036700946, 't3_exe_effect': 0.04202614404150862}

Final statistics written to: logs_20260904_223733/calculation_summary.out
Raw properties appended to: logs_20260904_223733/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_22-41-05/
  Moved: ligand_tuning_summary.csv
  Moved 6 MOL2 files
  Added normalization parameters to summary
  Moved: logs_20260904_223733/ -> logs/
All expected output files were created.
