Gaussian 16 18-Aug-2026 Gaussian 16 25-Dec-2016 AM64L-G16RevA.03 RB3LYP Gen SP #p b3lyp/gen EmpiricalDispersion=GD3BJ pseudo=read scrf=(solvent=acetonitrile,pcm,read) nosymm pop=(Orbitals=20) 204.2035 0 1 AuxInfo=1/0/N:6,13,1,12,5,14,2,10,4,8,3,9,7,23,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:23nC3C3C3C3C3C3C3C3C3C3HC3C3C3HHHHHHHSO1/rB:s1;s2;s3;s4;s1s5;s4;s7;s8;s9;s10;s10;s12;s8s13;s1;s2;s5;s6;s12;s13;s14;s3s9;s7;/rC:-9.1456,-.3853,.0081;-7.759,-.4653,.0198;-6.9823,.7096,.0147;-7.6078,1.9733,-.0023;-9.0183,2.0233,-.0139;-9.7835,.8671,-.0089;-6.8786,3.2651,-.0089;-5.3952,3.274,.0032;-4.5954,2.1128,.0205;-3.1911,2.2199,.0308;-2.5813,1.3143,.0441;-2.5864,3.4703,.0239;-3.3703,4.6369,.0067;-4.7527,4.5307,-.0034;-9.7363,-1.3034,.0123;-7.2646,-1.4386,.033;-9.4817,3.0098,-.0271;-10.873,.9284,-.018;-1.4969,3.5397,.0319;-2.894,5.6187,.0014;-5.389,5.4156,-.0168;-5.2359,.4706,.031;-7.5043,4.3294,-.0246; g16 /mnt/data/applications/G16/g16/l1.exe "/scratch/Gau-9495.inp" -scrdir="/scratch/" nprocshared=24 mem=20GB chk=TX_eq.chk #p b3lyp/gen EmpiricalDispersion=GD3BJ pseudo=read scrf=(solvent=aceto 1/38=1,40=2,172=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2203,72=2,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=2/2 6/7=2,8=2,9=2,10=2,28=1,96=20/1 99/5=1,9=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 12 12 12 12 12 12 12 12 12 12 1 12 12 12 1 1 1 1 1 1 1 32 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 31.9720718 15.9949146 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1 1 1 1 1 0 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /mnt/data/applications/G16/g16/l101.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. (5D, 7F) 1 2 3 4 5 6 7 8 9 10 12 13 14 22 23 11 15 16 17 18 19 20 21 cc-pVDZ 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 16 No pseudopotential on this center. 23 8 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 38 398 IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 23 23 23 1.00e+00 60 F Grimme-D3(BJ) -0.0581024690 PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.2035 AuxInfo=1/0/N:6,13,1,12,5,14,2,10,4,8,3,9,7,23,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:23nC3C3C3C3C3C3C3C3C3C3HC3C3C3HHHHHHHSO1/rB:s1;s2;s3;s4;s1s5;s4;s7;s8;s9;s10;s10;s12;s8s13;s1;s2;s5;s6;s12;s13;s14;s3s9;s7;/rC:-9.1456,-.3853,.0081;-7.759,-.4653,.0198;-6.9823,.7096,.0147;-7.6078,1.9733,-.0023;-9.0183,2.0233,-.0139;-9.7835,.8671,-.0089;-6.8786,3.2651,-.0089;-5.3952,3.274,.0032;-4.5954,2.1128,.0205;-3.1911,2.2199,.0308;-2.5813,1.3143,.0441;-2.5864,3.4703,.0239;-3.3703,4.6369,.0067;-4.7527,4.5307,-.0034;-9.7363,-1.3034,.0123;-7.2646,-1.4386,.033;-9.4817,3.0098,-.0271;-10.873,.9284,-.018;-1.4969,3.5397,.0319;-2.894,5.6187,.0014;-5.389,5.4156,-.0168;-5.2359,.4706,.031;-7.5043,4.3294,-.0246; 0.000000 1.389005 0.000000 2.424629 1.408412 0.000000 2.815641 2.443324 1.410076 0.000000 2.412047 2.789253 2.423158 1.411415 0.000000 1.405618 2.423833 2.805755 2.440794 1.386501 0.000000 4.297135 3.833009 2.557743 1.483481 2.473940 3.766847 0.000000 5.239855 4.423799 3.015817 2.566590 3.832876 5.005046 1.483436 0.000000 5.190886 4.081040 2.768818 3.015688 4.423891 5.335663 2.557654 1.410098 0.000000 6.499482 5.298614 4.080936 4.423633 5.830596 6.729863 3.832933 2.443350 1.408371 0.000000 6.780870 5.475016 4.442436 5.069681 6.476128 7.216283 4.719647 3.429318 2.166736 1.091837 0.000000 7.608500 6.499573 5.190901 5.239841 6.592713 7.653506 4.297196 2.815737 2.424630 1.389018 2.156110 0.000000 7.653534 6.729997 5.335743 5.005104 6.223378 7.439127 3.766941 2.440838 2.805712 2.423802 3.415214 1.405625 0.000000 6.592781 5.830788 4.424047 3.832996 4.947922 6.223407 2.474058 1.411429 2.423122 2.789222 3.881058 2.412081 1.386510 0.000000 1.091789 2.147691 3.411335 3.907415 3.403472 2.171205 5.388813 6.308623 6.172553 7.433297 7.618942 8.597131 8.707137 7.672956 0.000000 2.156033 1.091803 2.166806 3.429306 3.881055 3.415175 4.719788 5.069983 4.442724 5.475203 5.432506 6.781116 7.216549 6.476433 2.475531 0.000000 3.411869 3.878931 3.396978 2.141610 1.090015 2.163918 2.615625 4.095073 4.968128 6.340180 7.105949 6.910788 6.324304 4.967533 4.320962 4.970694 0.000000 2.170348 3.411904 3.896997 3.428362 2.153798 1.091242 4.627707 5.958887 6.388476 7.789818 8.300905 8.667791 8.369203 7.101717 2.504853 4.315829 2.503611 0.000000 8.597076 7.433312 6.172500 6.308580 7.672872 8.707077 5.388882 3.907517 3.411311 2.147677 2.475575 1.091795 2.171289 3.403551 9.557492 7.619102 8.002578 9.733108 0.000000 8.667796 7.789943 6.388549 5.958931 7.101656 8.369170 4.627764 3.428356 3.896959 3.411929 4.315954 2.170416 1.091247 2.153737 9.733141 8.301168 7.085486 9.255450 2.505066 0.000000 6.911105 6.340599 4.968520 4.095487 4.967826 6.324605 2.616006 2.141712 3.397013 3.878889 4.970685 3.411811 2.163796 1.089999 8.002890 7.106438 4.747392 7.085834 4.320934 2.503317 0.000000 4.002370 2.691074 1.762745 2.807991 4.088886 4.565050 3.241821 2.808080 1.762748 2.690916 2.785484 4.002277 4.564997 4.088914 4.837516 2.785825 4.947455 5.655875 4.837336 5.655829 4.947630 0.000000 4.992356 4.801693 3.657499 2.358564 2.758694 4.145189 1.234733 2.358612 3.657501 4.801770 5.773379 4.992634 4.145536 2.759033 6.059112 5.773366 2.377230 4.786946 6.059434 4.787266 2.377904 4.476554 0.000000 1.2174964 0.4226740 0.3137504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 268 268 268 268 268 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -973.387621971338 -973.508743150837 -0.121121179500 -973.719046549708 -0.210303398871 -973.742277277024 -0.023230727316 -973.751931400947 -0.009654123923 -973.752139617099 -0.000208216152 -973.752175585901 -0.000035968802 -973.752178630702 -0.000003044801 -973.752178743091 -0.000000112389 -973.752178768164 -0.000000025073 -973.752178768866 -0.000000000703 -973.752178769373 -0.000000000507 -973.752178769401 -0.000000000028 -973.752178769 13 9.689595081963e+02 -4.266559081462e+03 1.332497938725e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2684354560 LenX= 2684201198 LenY= 2684128396 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1177.500S 2026-08-18T20:46:36.000 -10.21382 -10.21380 -10.21065 -10.21063 -10.20976 -10.20975 -10.20536 -10.20536 -10.20243 -10.20242 -7.97822 -5.94215 -5.93802 -5.93315 -1.03895 -0.89701 -0.87494 -0.82145 -0.78393 -0.77063 -0.76426 -0.71999 -0.66216 -0.63473 -0.61169 -0.60208 -0.55769 -0.54485 -0.49957 -0.47896 -0.47781 -0.47283 -0.44512 -0.44092 -0.43444 -0.43101 -0.42782 -0.39795 -0.38769 -0.37816 -0.37796 -0.36641 -0.35530 -0.34069 -0.32848 -0.27817 -0.27068 -0.27019 -0.26295 -0.22503 -0.07883 -0.03754 -0.01890 -0.01814 0.01886 0.05080 0.05822 0.08034 0.09098 0.10285 0.10696 0.12796 0.13011 0.14672 0.14908 0.15213 0.17093 0.20174 0.23099 0.24341 0.25350 0.28093 0.28633 0.28699 0.30705 0.32239 0.32974 0.38454 0.39226 0.40991 0.41076 0.42857 0.44744 0.44926 0.45263 0.45937 0.46458 0.47686 0.47938 0.48032 0.48143 0.48581 0.49088 0.49915 0.50282 0.50662 0.51045 0.51210 0.52045 0.52806 0.55348 0.55790 0.56621 0.57643 0.58670 0.61419 0.62352 0.62551 0.63019 0.63199 0.63288 0.64428 0.65736 0.65840 0.66893 0.68625 0.70198 0.71045 0.72159 0.74461 0.74688 0.74942 0.79998 0.82477 0.82749 0.84967 0.86727 0.87253 0.87619 0.89466 0.90011 0.91166 0.91360 0.92231 0.93481 0.96574 0.96638 0.96774 0.97630 0.98848 1.00576 1.01577 1.01671 1.02222 1.03252 1.04111 1.05116 1.05560 1.07032 1.08666 1.11896 1.14008 1.15835 1.16264 1.18694 1.20242 1.20290 1.27550 1.30108 1.32157 1.34009 1.34645 1.37239 1.40008 1.42884 1.44516 1.45981 1.46576 1.47041 1.47681 1.48958 1.49777 1.50406 1.50688 1.50848 1.54055 1.58581 1.60710 1.60777 1.61594 1.62389 1.63156 1.63880 1.64419 1.65685 1.66336 1.67213 1.68809 1.69185 1.72837 1.73450 1.75055 1.75698 1.77038 1.78334 1.78528 1.78615 1.79735 1.80418 1.82709 1.83059 1.83702 1.85187 1.85203 1.86323 1.90161 1.90836 1.93780 1.94545 1.94722 1.95930 1.98810 2.00020 2.01328 2.05688 2.08112 2.12148 2.16176 2.16458 2.17587 2.19292 2.20702 2.22510 2.28411 2.35026 2.36049 2.37004 2.38523 2.42208 2.43052 2.46035 2.54342 2.55459 2.63892 2.64570 2.69554 2.70167 2.71704 2.74262 2.76120 2.76840 2.81160 2.81809 2.99349 3.06145 3.33292 3.42245 3.47374 3.56245 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C C C C C C C C H C C C H H H H H H H S O 0.049537 0.076064 -0.200929 0.034314 0.063971 0.045740 0.106588 0.034241 -0.200912 0.076056 -0.006899 0.049515 0.045712 0.063995 -0.001387 -0.006910 -0.031921 -0.008077 -0.001376 -0.008069 -0.031815 0.116753 -0.264192 -0.00000 1.8458 -3.1392 0.0463 3.6419 -96.8629 -100.5035 -96.8672 35.2967 -0.2062 0.0818 1.2150 -2.4256 1.2106 35.2967 -0.2062 0.0818 1593.9628 -608.1760 -2.5359 687.3931 -477.8348 0.3616 596.7207 -197.8958 -0.2222 -0.4236 -21295.8837 -4137.8998 -106.3782 5222.0887 3.1664 3641.8895 0.8758 9.0430 -1.3324 -5667.9633 -4199.0444 -726.4576 2.5348 -1.4683 1038.5505 GINC-KIMIK2201 ASOLE 2026-08-18T00:00:00.000 0 Title Card Required 0 1 Version=AM64L-G16RevA.03 HF=-973.7521788 RMSD=9.164e-09 Dipole=0.7261801,-1.2350533,0.0182161 Quadrupole=0.903316,-1.8033798,0.9000638,26.2421942,-0.1533367,0.0608201 PG=C01[X(C13H8O1S1)] 0 -9.14563 -0.38528 0.00813 0 -7.75898 -0.46528 0.0198 0 -6.9823 0.70961 0.01471 0 -7.60777 1.97326 -0.00232 0 -9.01825 2.0233 -0.01394 0 -9.78353 0.86714 -0.00885 0 -6.87858 3.26514 -0.00887 0 -5.39522 3.27402 0.0032 0 -4.5954 2.11283 0.02055 0 -3.19114 2.21987 0.03076 0 -2.58131 1.31431 0.04407 0 -2.58641 3.47032 0.02389 0 -3.37033 4.63692 0.00672 0 -4.75273 4.53072 -0.00339 0 -9.73635 -1.30345 0.01227 0 -7.2646 -1.43865 0.03295 0 -9.48165 3.00982 -0.02705 0 -10.87301 0.92845 -0.01796 0 -1.49685 3.53968 0.03192 0 -2.89401 5.61871 0.00139 0 -5.38901 5.41563 -0.0168 0 -5.23591 0.4706 0.03097 0 -7.50433 4.32945 -0.02457