%chk=mmp2_full_r_06_final_4ESP.chk %mem=3000MB %nprocshared=4 #p hf/6-31g(d) iop(6/33=2) pop=mk sp test scf=(xqc,tight) Gaussian Calc for RESP fitting based on mmp2_full_r_06_final.log two-layer oniom calculation. H(igh) layer is extracted. There are 5 capping atoms. 1 1 C 51.4868800 37.9864470 51.5443530 N 52.2858690 37.7992850 52.6749660 H 53.2832350 37.8072770 52.7258380 C 51.4730280 37.5760780 53.7717140 H 51.8116780 37.3969370 54.7994680 N 50.1729370 37.6647710 53.3423680 C 50.1637950 37.9035980 51.9678170 H 49.2211130 38.1092780 51.3539580 C 47.5249660 38.5578720 48.1743690 H 48.4644640 39.0922060 47.9792000 H 46.7331050 39.1099700 47.6539230 C 47.2320040 38.5087980 49.6627540 O 48.0432290 39.0572140 50.4911030 O 46.2235500 37.9245990 50.1325330 C 47.5792100 33.5698130 52.2427310 N 47.3225760 33.2107750 53.5679520 H 46.8874300 32.3987230 53.9482630 C 47.6729520 34.2606300 54.3950960 H 47.5624140 34.2870240 55.4838370 N 48.1730400 35.2591750 53.6036510 C 48.1163110 34.8512870 52.2722540 H 48.4321830 35.4923530 51.4404820 C 49.6913010 35.8063580 58.1421450 N 48.4926110 36.4417490 58.4871610 H 47.9932790 36.4158820 59.3490260 C 47.9843270 37.0883150 57.3709900 H 47.0350540 37.6519320 57.3192580 N 48.8799640 36.9156980 56.3517480 C 49.9268180 36.1194140 56.8104100 H 50.7557400 35.8389180 56.1559880 Zn 48.5408300 37.0692460 54.3778700 C 45.5242600 38.6235310 52.8151280 H 45.9047440 38.2629460 51.7946650 H 44.4681350 38.3491220 52.9170250 S 46.5372560 38.4220840 54.3463710 C 45.9615260 39.9590760 53.2955450 H 45.2712320 40.5244060 53.9584730 C 46.7837920 40.8072480 52.4116650 H 47.4572510 40.1421660 51.7397920 H 46.0670430 41.1478120 51.6241750 S 47.5334200 42.2892510 53.1487100 O 47.8772050 42.0351770 54.5661070 O 46.6081870 43.4066740 52.8921450 O 44.3895070 37.1126820 56.8657160 H 44.8948150 37.4342330 56.1147890 H 44.8906510 36.3358450 57.1679760 H 51.8647137 38.1765395 50.5304167 H 47.5938380 37.5580790 47.6830473 H 47.3231332 32.9526126 51.3789938 H 50.3063927 35.1825391 58.8024622 H 48.6307026 42.4460578 52.5095452