Gaussian 16 GINC-DIZZY GMALLOCI sulfathiazole opt 6-31G** ES64L-G16RevA.03 26-Apr-2018 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 24 24 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 246.24519999999984 -1 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;5;6;7;3;4;1;2;17;18;19;20;21;22;23;24/rA:24nS0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.4732,-2.0125,.1703;2.5055,1.2704,-1.5949;.0415,-3.203,-.5525;.903,-2.1497,1.5565;1.718,-1.2522,-.7466;-3.9504,1.954,-.0676;2.1294,.5233,.8511;-.8256,-.8476,.1005;-1.7623,-.9086,-.9314;-.9265,.144,1.0763;-2.9007,1.0135,-.0118;-2.7998,.022,-.9876;-1.9642,1.0746,1.0202;2.0861,.0946,-.402;2.7596,2.4271,-.3543;2.5131,1.8499,.8738;-3.7425,2.9422,-.0876;-4.9099,1.6393,-.0876;-1.6835,-1.6835,-1.6939;-.1945,.1917,1.8826;-3.5316,-.0256,-1.794;-2.0433,1.8495,1.7827;3.0619,3.4743,-.3468;2.6152,2.4076,1.8047; g16 Output=mol.log NProcShared=16 Mem=8Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 sulfathiazole opt 6-31G** Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 1 2 2 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 15 15 16 3 4 5 8 14 15 14 11 17 18 14 16 9 10 12 19 13 20 12 13 21 22 16 23 24 1.4581 1.4578 1.7229 1.7461 1.7267 1.7151 1.4381 1.4105 1.01 1.01 1.3251 1.3812 1.395 1.3949 1.3948 1.09 1.395 1.09 1.3948 1.3949 1.09 1.09 1.3792 1.09 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 3 3 3 4 4 5 14 1 11 11 17 14 1 1 9 8 8 12 8 8 13 6 6 12 9 9 11 10 10 11 2 2 5 2 2 16 7 7 15 1 1 1 1 1 1 2 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 4 5 8 5 8 8 15 14 17 18 18 16 9 10 10 12 19 19 13 20 20 12 13 13 11 21 21 11 22 22 5 7 7 16 23 23 15 24 24 118.8043 108.0836 107.7381 109.5467 108.6698 102.8117 89.7428 118.0794 120.0 119.9998 120.0002 109.5944 119.9918 120.008 120.0002 120.0058 120.0018 119.9924 119.9945 119.9983 120.0072 120.0098 119.9797 120.0104 119.9925 120.0055 120.002 119.9965 120.004 119.9995 122.3003 115.1557 122.544 109.5949 133.9508 116.4543 115.9122 122.1094 121.9785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 3 4 8 3 3 4 4 5 5 15 15 14 14 1 1 17 17 18 18 16 16 14 14 1 1 10 10 1 1 9 9 8 8 19 19 8 8 20 20 6 6 13 13 6 6 12 12 2 2 23 23 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 5 5 5 8 8 8 8 8 8 14 14 15 15 14 14 11 11 11 11 14 14 16 16 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 9 10 9 10 9 10 5 7 16 23 2 7 12 13 12 13 2 5 15 24 12 19 12 19 13 20 13 20 11 21 11 21 11 22 11 22 9 21 9 21 10 22 10 22 7 24 7 24 165.8016 -63.3709 52.0396 -24.0189 155.9891 -153.9637 26.0443 89.9952 -89.9967 179.9986 -0.0552 0.0661 -179.9339 -142.5628 37.4949 -123.7557 56.2984 56.244 -123.7019 0.0261 179.9722 0.0282 -179.9718 -179.9866 0.0137 0.0053 -179.9944 179.9946 -0.0056 0.0027 -179.9975 -0.0082 179.9921 179.9915 -0.0082 -0.0079 179.992 179.9923 -0.0078 -179.9428 0.0569 0.003 -179.9972 179.9509 -0.049 0.005 -179.9949 -0.0683 179.9318 179.9317 -0.0683 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 24 1.00e+00 60 F Berny optimization. local minimum Step number 47 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00677 0.00861 0.01352 0.01541 0.01724 0.02006 0.02089 0.02123 0.02132 0.02157 0.02160 0.02215 0.02237 0.02272 0.02370 0.02589 0.04084 0.04971 0.11097 0.12421 0.13026 0.13811 0.15363 0.15846 0.15937 0.16005 0.16077 0.16197 0.16441 0.20521 0.21151 0.21839 0.22082 0.22745 0.24109 0.24555 0.25062 0.25466 0.26508 0.27161 0.28758 0.32174 0.33362 0.34772 0.34803 0.34837 0.34891 0.35042 0.35262 0.36241 0.40791 0.42182 0.43237 0.45030 0.45581 0.45984 0.46386 0.46528 0.47357 0.48843 0.49049 0.52473 0.60981 0.70855 0.89077 -1.66262735e-11 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 2.80458 2.80909 3.07193 3.39171 3.41590 3.31165 2.54889 2.62098 1.91094 1.91100 2.49329 2.60886 2.64525 2.64216 2.62540 2.04999 2.62765 2.04615 2.66507 2.66316 2.05339 2.05365 2.56898 2.04144 2.05164 2.01693 1.83805 1.84783 1.99140 1.86287 1.89976 1.55317 2.10142 2.02154 2.02156 1.95726 1.94487 2.08457 2.11102 2.08746 2.10048 2.08873 2.09380 2.09841 2.08565 2.09912 2.10633 2.10840 2.06752 2.10515 2.09325 2.08477 2.10732 2.09172 2.08414 2.01806 1.96521 2.29984 1.90674 2.12662 2.24982 2.05479 2.06854 2.15986 -3.14155 -0.91147 1.16684 -0.53848 2.62128 -2.69634 0.46342 1.42988 -1.69353 3.13070 0.00033 -0.00135 3.13699 3.12774 -0.02775 2.76876 -0.41993 0.42335 -2.76534 0.00079 -3.12724 -0.00200 -3.14089 -3.12480 0.03660 -0.00113 -3.12292 3.12723 -0.01723 0.00385 -3.14061 0.00119 -3.13436 3.12292 -0.01263 -0.00665 3.13421 3.13783 -0.00449 3.09172 -0.05588 -0.00386 3.13172 -3.08894 0.05338 0.00659 -3.13428 0.00221 3.14095 -3.13584 0.00290 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 2.80458 2.80909 3.07193 3.39171 3.41590 3.31165 2.54889 2.62098 1.91094 1.91100 2.49329 2.60886 2.64525 2.64216 2.62540 2.04999 2.62765 2.04615 2.66507 2.66315 2.05339 2.05365 2.56898 2.04144 2.05164 2.01693 1.83805 1.84783 1.99140 1.86287 1.89977 1.55316 2.10142 2.02154 2.02155 1.95725 1.94487 2.08457 2.11102 2.08746 2.10048 2.08873 2.09380 2.09842 2.08565 2.09911 2.10633 2.10840 2.06752 2.10515 2.09325 2.08477 2.10732 2.09172 2.08414 2.01806 1.96521 2.29984 1.90675 2.12662 2.24981 2.05479 2.06854 2.15986 -3.14155 -0.91147 1.16683 -0.53850 2.62126 -2.69636 0.46340 1.42987 -1.69355 3.13070 0.00033 -0.00135 3.13699 3.12774 -0.02774 2.76875 -0.41994 0.42335 -2.76534 0.00079 -3.12724 -0.00200 -3.14089 -3.12480 0.03660 -0.00113 -3.12292 3.12724 -0.01722 0.00385 -3.14061 0.00119 -3.13436 3.12292 -0.01263 -0.00665 3.13421 3.13783 -0.00449 3.09172 -0.05588 -0.00386 3.13173 -3.08893 0.05339 0.00659 -3.13428 0.00221 3.14095 -3.13584 0.00290 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000048 0.000016 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.446681e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 1 2 2 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 15 15 16 3 4 5 8 14 15 14 11 17 18 14 16 9 10 12 19 13 20 12 13 21 22 16 23 24 1.4841 1.4865 1.6256 1.7948 1.8076 1.7524 1.3488 1.387 1.0112 1.0113 1.3194 1.3805 1.3998 1.3982 1.3893 1.0848 1.3905 1.0828 1.4103 1.4093 1.0866 1.0867 1.3594 1.0803 1.0857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 3 3 3 4 4 5 14 1 11 11 17 14 1 1 9 8 8 12 8 8 13 6 6 12 9 9 11 10 10 11 2 2 5 2 2 16 7 7 15 1 1 1 1 1 1 2 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 4 5 8 5 8 8 15 14 17 18 18 16 9 10 10 12 19 19 13 20 20 12 13 13 11 21 21 11 22 22 5 7 7 16 23 23 15 24 24 115.5616 105.3127 105.8726 114.0986 106.7348 108.8485 88.9898 120.4026 115.8258 115.8266 112.1428 111.4329 119.4371 120.9523 119.6024 120.3488 119.6753 119.9661 120.2303 119.499 120.2705 120.6836 120.8026 118.4604 120.6161 119.9344 119.4486 120.7408 119.8466 119.4126 115.6265 112.5981 131.7714 109.2483 121.8464 128.905 117.7307 118.5184 123.7506 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 3 4 8 3 3 4 4 5 5 15 15 14 14 1 1 17 17 18 18 16 16 14 14 1 1 10 10 1 1 9 9 8 8 19 19 8 8 20 20 6 6 13 13 6 6 12 12 2 2 23 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 5 5 5 8 8 8 8 8 8 14 14 15 15 14 14 11 11 11 11 14 14 16 16 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 14 14 14 9 10 9 10 9 10 5 7 16 23 2 7 12 13 12 13 2 5 15 24 12 19 12 19 13 20 13 20 11 21 11 21 11 22 11 22 9 21 9 21 10 22 10 22 7 24 7 -179.9974 -52.2234 66.8548 -30.8528 150.1886 -154.4891 26.5523 81.9262 -97.0324 179.3761 0.0191 -0.0775 179.7361 179.2062 -1.5897 158.6384 -24.06 24.256 -158.4424 0.045 -179.1776 -0.1144 -179.9598 -179.0377 2.0971 -0.0648 -178.93 179.1773 -0.987 0.2204 -179.9439 0.0685 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3.25604 3.26727 3.27187 3.28651 3.36427 3.50936 3.55407 3.61841 3.78455 3.82895 3.96007 3.98183 4.05121 4.08001 4.10128 4.13053 4.15325 4.16363 4.21320 4.27489 4.37727 4.43479 4.44201 4.53182 4.80474 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 24 S S O O N N N C C C C C C C C C H H H H H H H H 1.102994 0.111260 -0.620762 -0.622324 -0.666034 -0.670659 -0.495570 -0.191505 -0.107343 -0.087878 0.273068 -0.128540 -0.132465 0.257589 -0.329493 0.085415 0.283455 0.283576 0.114108 0.112645 0.100537 0.099461 0.129211 0.099252 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.6456 9.6529 0.4965 14.3789 -96.9940 -129.8278 -113.3087 2.2189 1.1592 5.5291 16.3828 -16.4509 0.0681 2.2189 1.1592 5.5291 -253.6738 68.2618 31.1667 -32.0444 55.2935 17.4064 -60.1002 15.7403 23.3997 -11.1555 -3472.3063 -1653.8004 -665.8376 -210.1172 195.7070 -8.7514 2.1102 184.1793 25.5499 -834.3017 -775.0620 -369.7396 36.6498 25.4866 -29.8262 0 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AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;5;6;7;3;4;1;2;17;18;19;20;21;22;23;24/rA:24nS0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.5136,-1.7288,.1178;3.503,.812,-1.4702;.1411,-2.9589,-.6244;.8949,-1.9289,1.5406;1.6632,-1.0153,-.7834;-4.332,1.7992,.0027;2.0026,.9091,.67;-.9513,-.6919,.1161;-1.8406,-.7591,-.9629;-1.2048,.1964,1.1657;-3.2372,.9496,.059;-2.9699,.0494,-.9932;-2.3357,1.005,1.1408;2.2234,.1441,-.382;3.6801,2.1702,-.3771;2.8132,2.0266,.6602;-4.6557,2.1601,.8901;-5.0956,1.4954,-.5866;-1.6543,-1.4602,-1.7694;-.5153,.2477,1.999;-3.6592,-.0131,-1.8308;-2.5302,1.6883,1.9632;4.3919,2.9615,-.5618;2.7266,2.7369,1.4767; sulfathiazole opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 1 2 2 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 15 15 16 3 4 5 8 14 15 14 11 17 18 14 16 9 10 12 19 13 20 12 13 21 22 16 23 24 1.4841 1.4865 1.6256 1.7948 1.8076 1.7524 1.3488 1.387 1.0112 1.0113 1.3194 1.3805 1.3998 1.3982 1.3893 1.0848 1.3905 1.0828 1.4103 1.4093 1.0866 1.0867 1.3594 1.0803 1.0857 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 3 3 3 4 4 5 14 1 11 11 17 14 1 1 9 8 8 12 8 8 13 6 6 12 9 9 11 10 10 11 2 2 5 2 2 16 7 7 15 1 1 1 1 1 1 2 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 4 5 8 5 8 8 15 14 17 18 18 16 9 10 10 12 19 19 13 20 20 12 13 13 11 21 21 11 22 22 5 7 7 16 23 23 15 24 24 115.5616 105.3127 105.8726 114.0986 106.7348 108.8485 88.9898 120.4026 115.8258 115.8266 112.1428 111.4329 119.4371 120.9523 119.6024 120.3488 119.6753 119.9661 120.2303 119.499 120.2705 120.6836 120.8026 118.4604 120.6161 119.9344 119.4486 120.7408 119.8466 119.4126 115.6265 112.5981 131.7714 109.2483 121.8464 128.905 117.7307 118.5184 123.7506 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 3 4 8 3 3 4 4 5 5 15 15 14 14 1 1 17 17 18 18 16 16 14 14 1 1 10 10 1 1 9 9 8 8 19 19 8 8 20 20 6 6 13 13 6 6 12 12 2 2 23 23 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 5 5 5 8 8 8 8 8 8 14 14 15 15 14 14 11 11 11 11 14 14 16 16 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 9 10 9 10 9 10 5 7 16 23 2 7 12 13 12 13 2 5 15 24 12 19 12 19 13 20 13 20 11 21 11 21 11 22 11 22 9 21 9 21 10 22 10 22 7 24 7 24 -179.9974 -52.2234 66.8548 -30.8528 150.1886 -154.4891 26.5523 81.9262 -97.0324 179.3761 0.0191 -0.0775 179.7361 179.2062 -1.5897 158.6384 -24.06 24.256 -158.4424 0.045 -179.1776 -0.1144 -179.9598 -179.0377 2.0971 -0.0648 -178.93 179.1773 -0.987 0.2204 -179.9439 0.0685 -179.5854 178.9303 -0.7235 -0.3812 179.5771 179.7844 -0.2574 177.1426 -3.2018 -0.221 179.4345 -176.9829 3.0586 0.3774 -179.581 0.1264 179.963 -179.6702 0.1664 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00174 0.00621 0.00670 0.01170 0.01268 0.01366 0.01599 0.01716 0.01904 0.02015 0.02170 0.02242 0.02466 0.02762 0.02795 0.02870 0.03232 0.04547 0.05068 0.09095 0.11131 0.11323 0.11328 0.11819 0.11868 0.12549 0.13136 0.13441 0.14477 0.14963 0.16414 0.17309 0.17881 0.18275 0.18854 0.19115 0.19860 0.21382 0.21777 0.23187 0.23520 0.25790 0.28122 0.30496 0.31559 0.35361 0.35719 0.35892 0.36249 0.36545 0.37144 0.37629 0.37897 0.41906 0.42764 0.44518 0.45966 0.46633 0.46803 0.47170 0.47898 0.50834 0.51307 0.53047 0.54630 0.56942 Angle between quadratic step and forces= 63.53 degrees. 1 2 0.00000779 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 2.80458 2.80909 3.07193 3.39171 3.41590 3.31165 2.54889 2.62098 1.91094 1.91100 2.49329 2.60886 2.64525 2.64216 2.62540 2.04999 2.62765 2.04615 2.66507 2.66316 2.05339 2.05365 2.56898 2.04144 2.05164 2.01693 1.83805 1.84783 1.99140 1.86287 1.89976 1.55317 2.10142 2.02154 2.02156 1.95726 1.94487 2.08457 2.11102 2.08746 2.10048 2.08873 2.09380 2.09841 2.08565 2.09912 2.10633 2.10840 2.06752 2.10515 2.09325 2.08477 2.10732 2.09172 2.08414 2.01806 1.96521 2.29984 1.90674 2.12662 2.24982 2.05479 2.06854 2.15986 -3.14155 -0.91147 1.16684 -0.53848 2.62128 -2.69634 0.46342 1.42988 -1.69353 3.13070 0.00033 -0.00135 3.13699 3.12774 -0.02775 2.76876 -0.41993 0.42335 -2.76534 0.00079 -3.12724 -0.00200 -3.14089 -3.12480 0.03660 -0.00113 -3.12292 3.12723 -0.01723 0.00385 -3.14061 0.00119 -3.13436 3.12292 -0.01263 -0.00665 3.13421 3.13783 -0.00449 3.09172 -0.05588 -0.00386 3.13172 -3.08894 0.05338 0.00659 -3.13428 0.00221 3.14095 -3.13584 0.00290 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 2.80458 2.80909 3.07193 3.39171 3.41590 3.31165 2.54889 2.62098 1.91094 1.91100 2.49329 2.60886 2.64525 2.64216 2.62540 2.04999 2.62765 2.04615 2.66507 2.66315 2.05339 2.05365 2.56898 2.04144 2.05164 2.01693 1.83805 1.84783 1.99140 1.86287 1.89977 1.55316 2.10142 2.02154 2.02155 1.95725 1.94487 2.08457 2.11102 2.08746 2.10048 2.08873 2.09380 2.09842 2.08565 2.09911 2.10632 2.10840 2.06752 2.10515 2.09325 2.08477 2.10732 2.09172 2.08415 2.01806 1.96521 2.29984 1.90675 2.12662 2.24981 2.05479 2.06854 2.15986 -3.14154 -0.91147 1.16684 -0.53849 2.62128 -2.69635 0.46342 1.42988 -1.69354 3.13070 0.00033 -0.00135 3.13699 3.12774 -0.02775 2.76875 -0.41994 0.42335 -2.76534 0.00079 -3.12724 -0.00200 -3.14089 -3.12480 0.03660 -0.00113 -3.12292 3.12724 -0.01722 0.00385 -3.14061 0.00119 -3.13436 3.12292 -0.01263 -0.00665 3.13421 3.13783 -0.00450 3.09172 -0.05588 -0.00386 3.13173 -3.08894 0.05339 0.00659 -3.13428 0.00220 3.14095 -3.13584 0.00290 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000030 0.000008 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.631491e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 1 2 2 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 15 15 16 3 4 5 8 14 15 14 11 17 18 14 16 9 10 12 19 13 20 12 13 21 22 16 23 24 1.4841 1.4865 1.6256 1.7948 1.8076 1.7524 1.3488 1.387 1.0112 1.0113 1.3194 1.3805 1.3998 1.3982 1.3893 1.0848 1.3905 1.0828 1.4103 1.4093 1.0866 1.0867 1.3594 1.0803 1.0857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 3 3 3 4 4 5 14 1 11 11 17 14 1 1 9 8 8 12 8 8 13 6 6 12 9 9 11 10 10 11 2 2 5 2 2 16 7 7 15 1 1 1 1 1 1 2 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 4 5 8 5 8 8 15 14 17 18 18 16 9 10 10 12 19 19 13 20 20 12 13 13 11 21 21 11 22 22 5 7 7 16 23 23 15 24 24 115.5616 105.3127 105.8726 114.0986 106.7348 108.8485 88.9898 120.4026 115.8258 115.8266 112.1428 111.4329 119.4371 120.9523 119.6024 120.3488 119.6753 119.9661 120.2303 119.499 120.2705 120.6836 120.8026 118.4604 120.6161 119.9344 119.4486 120.7408 119.8466 119.4126 115.6265 112.5981 131.7714 109.2483 121.8464 128.905 117.7307 118.5184 123.7506 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 3 4 8 3 3 4 4 5 5 15 15 14 14 1 1 17 17 18 18 16 16 14 14 1 1 10 10 1 1 9 9 8 8 19 19 8 8 20 20 6 6 13 13 6 6 12 12 2 2 23 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 5 5 5 8 8 8 8 8 8 14 14 15 15 14 14 11 11 11 11 14 14 16 16 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 14 14 14 9 10 9 10 9 10 5 7 16 23 2 7 12 13 12 13 2 5 15 24 12 19 12 19 13 20 13 20 11 21 11 21 11 22 11 22 9 21 9 21 10 22 10 22 7 24 7 -179.9974 -52.2234 66.8548 -30.8528 150.1886 -154.4891 26.5523 81.9262 -97.0324 179.3761 0.0191 -0.0775 179.7361 179.2062 -1.5897 158.6384 -24.06 24.256 -158.4424 0.045 -179.1776 -0.1144 -179.9598 -179.0377 2.0971 -0.0648 -178.93 179.1773 -0.987 0.2204 -179.9439 0.0685 -179.5854 178.9303 -0.7235 -0.3812 179.5771 179.7844 -0.2574 177.1426 -3.2018 -0.221 179.4345 -176.9829 3.0586 0.3774 -179.581 0.1264 179.963 -179.6702 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31G(d,p) (6D, 7F) 24 24 24 1.00e+00 60 F 0.000000 4.232451 0.000000 1.484118 5.122238 0.000000 1.486506 4.835222 2.513192 0.000000 1.625596 2.682493 2.473748 2.612582 0.000000 5.995108 8.033177 6.560641 6.601842 6.669506 0.000000 3.079094 2.615563 4.483551 3.168472 2.435386 6.431553 0.000000 1.794817 4.961717 2.623172 2.639610 2.783725 4.200946 3.405195 0.000000 2.765927 5.592782 2.980015 3.888176 3.517655 3.699329 4.496539 1.399806 0.000000 2.785249 5.430503 3.869294 3.010912 3.673197 3.701562 3.322800 1.398172 2.418252 0.000000 4.609404 6.912878 5.211200 5.249252 5.346446 1.386963 5.275430 2.814817 2.432034 2.433693 0.000000 4.065914 6.535098 4.343326 5.026925 4.758486 2.430824 5.313259 2.419677 1.389301 2.792487 1.410294 0.000000 4.079135 6.398802 4.996304 4.382225 4.875975 2.431376 4.364763 2.417857 2.789777 1.390494 1.409281 2.422663 0.000000 2.584785 1.807615 3.744800 3.123892 1.348813 6.772126 1.319392 3.320524 4.203465 3.761776 5.537326 5.230032 4.883196 0.000000 5.047140 1.752448 6.236437 5.313851 3.792177 8.029690 2.345335 5.466648 6.277051 5.489826 7.037670 7.007103 6.312741 2.495366 0.000000 4.436838 2.547532 5.800476 4.483373 3.558082 7.179043 1.380547 4.675209 5.661456 4.444052 6.174851 6.331452 5.271185 2.231118 1.359446 0.000000 6.514843 8.599638 7.176886 6.924740 7.267245 1.011225 6.778391 4.738767 4.458796 3.980124 2.041624 3.292990 2.603806 7.280505 8.431602 7.473684 0.000000 6.508114 8.670871 6.874960 7.220526 7.212739 1.011255 7.232355 4.738484 3.977411 4.460554 2.041657 2.602814 3.292671 7.445553 8.804102 8.024110 1.678120 0.000000 2.886813 5.643580 2.603966 4.204047 3.489382 4.575462 4.993730 2.154032 1.084807 3.400211 3.414143 2.147683 3.874452 4.419900 6.601068 6.166014 5.402674 4.688003 0.000000 2.916257 5.338655 4.194663 2.633645 3.752726 4.578212 2.922987 2.149003 3.397444 1.082777 3.415394 3.875240 2.150295 3.630580 5.190726 4.004531 4.693625 5.405664 4.291330 0.000000 4.914636 7.218615 4.957387 5.981309 5.516303 2.664377 6.257840 3.403543 2.148835 3.879078 2.162512 1.086605 3.408653 6.060484 7.793956 7.228983 3.622064 2.426256 2.473402 4.961826 0.000000 4.934318 6.996872 5.952119 4.999339 5.695428 2.665073 4.777632 3.401460 3.876513 2.149090 2.161329 3.408715 1.086746 5.521044 6.654112 5.510406 2.427352 3.622163 4.961155 2.477169 4.308593 0.000000 6.123899 2.497178 7.288663 6.369060 4.828090 8.819149 3.382076 6.508204 7.269647 6.477162 7.914348 7.928617 7.210213 3.559826 1.080284 2.204483 9.198421 9.600210 7.587286 6.164749 8.676418 7.477516 0.000000 5.165951 3.604521 6.598629 5.012883 4.507596 7.271620 2.125048 5.209113 6.247619 4.691176 6.385235 6.765581 5.360859 3.229676 2.160275 1.085682 7.428046 8.184488 6.880828 4.120628 7.699432 5.382444 2.641810 0.000000 0.6733542 0.2906654 0.2408650 1 -1458.94303242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=883864228. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.95D-14 1.33D-09 XBig12= 2.18D+02 6.75D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.95D-14 1.33D-09 XBig12= 3.57D+01 1.56D+00. 72 vectors produced by pass 2 Test12= 1.95D-14 1.33D-09 XBig12= 3.98D-01 6.18D-02. 72 vectors produced by pass 3 Test12= 1.95D-14 1.33D-09 XBig12= 2.25D-03 6.04D-03. 72 vectors produced by pass 4 Test12= 1.95D-14 1.33D-09 XBig12= 5.79D-06 2.15D-04. 65 vectors produced by pass 5 Test12= 1.95D-14 1.33D-09 XBig12= 7.74D-09 8.87D-06. 20 vectors produced by pass 6 Test12= 1.95D-14 1.33D-09 XBig12= 1.01D-11 2.97D-07. 3 vectors produced by pass 7 Test12= 1.95D-14 1.33D-09 XBig12= 1.15D-14 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 448 with 75 vectors. Isotropic polarizability for W= 0.000000 209.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT4400.800S 2018-04-26T16:39:09.000 -14.30369 -14.29891 -10.26509 -10.23504 -10.20299 -10.19834 -10.19608 -10.19419 -10.19323 -10.18659 -10.18582 -8.10555 -7.94791 -6.07039 -6.06968 -6.06914 -5.91183 -5.90868 -5.90447 -1.07265 -0.95974 -0.94425 -0.92017 -0.86605 -0.84161 -0.76989 -0.74740 -0.74099 -0.70609 -0.63947 -0.61537 -0.59244 -0.56709 -0.54079 -0.51487 -0.50906 -0.48757 -0.46736 -0.44486 -0.44015 -0.43959 -0.42208 -0.41823 -0.40360 -0.39538 -0.39020 -0.38194 -0.34285 -0.34173 -0.33056 -0.31989 -0.30378 -0.28817 -0.28220 -0.27182 -0.26195 -0.25927 -0.25130 -0.24366 -0.20971 -0.18148 -0.00472 -0.00244 0.01307 0.03285 0.07463 0.08468 0.09502 0.11361 0.12390 0.13108 0.13785 0.14763 0.15888 0.16755 0.17661 0.18152 0.19143 0.20338 0.21475 0.23655 0.25336 0.27222 0.31176 0.31819 0.31847 0.33568 0.33908 0.35754 0.36329 0.37327 0.38157 0.39344 0.40523 0.42603 0.46360 0.48800 0.50613 0.52454 0.53174 0.54009 0.54758 0.55528 0.57811 0.57871 0.58513 0.59195 0.59662 0.60044 0.61159 0.62450 0.63061 0.63452 0.64430 0.66408 0.68331 0.69765 0.72642 0.75067 0.75996 0.76940 0.78206 0.79272 0.80014 0.80737 0.80889 0.82236 0.82936 0.83751 0.84766 0.85603 0.86052 0.86719 0.87497 0.88182 0.89266 0.90289 0.91601 0.92473 0.94319 0.95345 0.97367 0.97918 0.99161 0.99638 1.00771 1.02150 1.02785 1.03950 1.05274 1.06139 1.07444 1.07728 1.08827 1.12372 1.14613 1.16367 1.18247 1.19203 1.19847 1.22597 1.25782 1.26146 1.28330 1.29423 1.32325 1.34546 1.34954 1.36896 1.39478 1.40360 1.40668 1.42099 1.44277 1.45378 1.47846 1.51172 1.57909 1.60503 1.61941 1.64589 1.71105 1.72447 1.75411 1.75819 1.76644 1.77577 1.79681 1.81358 1.81847 1.83917 1.84347 1.86000 1.86469 1.89490 1.91311 1.92773 1.93641 1.94177 1.94882 1.96000 1.97202 1.97455 2.00884 2.02528 2.07003 2.08170 2.08928 2.09462 2.12325 2.13431 2.13747 2.17124 2.17605 2.18683 2.22689 2.24729 2.27117 2.27811 2.30902 2.33352 2.33682 2.35104 2.38760 2.40697 2.40945 2.41606 2.45579 2.47261 2.47976 2.48606 2.49706 2.50294 2.52218 2.54781 2.56713 2.57172 2.58799 2.60232 2.61588 2.63680 2.66062 2.69347 2.70109 2.71874 2.75093 2.76671 2.77073 2.84585 2.86065 2.87089 2.91362 2.99040 2.99779 3.04808 3.06718 3.13653 3.19364 3.25604 3.26728 3.27187 3.28651 3.36427 3.50936 3.55407 3.61841 3.78455 3.82895 3.96007 3.98183 4.05121 4.08001 4.10128 4.13053 4.15325 4.16363 4.21320 4.27489 4.37727 4.43479 4.44201 4.53182 4.80474 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 24 S S O O N N N C C C C C C C C C H H H H H H H H 1.102994 0.111260 -0.620761 -0.622325 -0.666033 -0.670658 -0.495570 -0.191505 -0.107343 -0.087878 0.273067 -0.128539 -0.132464 0.257589 -0.329493 0.085414 0.283455 0.283576 0.114108 0.112645 0.100537 0.099461 0.129211 0.099252 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S S O O N N N C C C C C C C C C 1.102994 0.111260 -0.620761 -0.622325 -0.666033 -0.103627 -0.495570 -0.191505 0.006765 0.024767 0.273067 -0.028002 -0.033003 0.257589 -0.200281 0.184666 -1.00000 249.751 -3.557 197.324 -10.038 31.819 181.416 271.689 -8.156 246.753 -10.940 44.528 245.854 -7.1402 0.0008 0.0022 0.0024 5.0956 16.7447 25.6960 35.6588 50.5557 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.1040 35.1894 50.4547 95.7106 129.6863 164.1630 191.2003 249.2695 271.9794 289.6776 318.3262 355.9535 366.3482 384.6896 417.7291 446.7884 485.3194 519.9375 527.1555 539.7698 562.9216 579.9431 621.0622 647.2792 660.1421 686.7877 713.9489 727.9851 758.0704 823.6136 829.7649 842.5186 858.1209 878.1663 892.2824 947.8970 962.2344 1022.1708 1065.2916 1076.8532 1085.3235 1118.8758 1146.2711 1152.5632 1204.2263 1223.4345 1268.5422 1324.9644 1329.3445 1341.5580 1371.1561 1469.7074 1518.6311 1538.7683 1554.3069 1619.9175 1647.7075 1664.1077 3183.2209 3184.8609 3200.4212 3214.3394 3237.2759 3272.0615 3571.7974 3677.6314 4.8236 5.8342 6.7229 6.6814 8.2089 6.9416 6.5016 8.0642 9.8547 11.1891 8.6547 1.0417 7.1277 4.8099 3.1249 4.9893 2.7444 5.7161 3.2354 5.3142 2.0417 8.9740 2.8074 6.9650 7.5135 1.7967 4.1885 8.1679 12.4305 1.2915 1.9243 3.6886 5.4742 7.9328 1.3054 1.2704 1.3074 3.5690 6.9668 1.6300 1.4448 3.7403 2.1391 1.1980 1.1822 16.1894 4.6630 3.0244 1.4939 1.8576 4.3151 2.8939 10.5811 2.5218 5.1082 6.3730 2.9869 1.4041 1.0901 1.0892 1.0907 1.0926 1.0918 1.0974 1.0481 1.0995 0.0017 0.0043 0.0101 0.0361 0.0813 0.1102 0.1400 0.2952 0.4295 0.5532 0.5167 0.0778 0.5636 0.4194 0.3213 0.5868 0.3809 0.9104 0.5297 0.9122 0.3812 1.7783 0.6380 1.7193 1.9292 0.4993 1.2579 2.5504 4.2088 0.5162 0.7806 1.5427 2.3750 3.6044 0.6123 0.6725 0.7132 2.1971 4.6582 1.1136 1.0027 2.7588 1.6560 0.9376 1.0101 14.2772 4.4210 3.1282 1.5554 1.9698 4.7798 3.6830 14.3776 3.5181 7.2709 9.8533 4.7778 2.2910 6.5081 6.5091 6.5825 6.6508 6.7417 6.9223 7.8781 8.7615 3.1091 2.0432 2.4964 0.5011 1.6676 1.0081 8.6424 3.0811 4.8405 3.0315 0.9285 32.2335 4.3150 1.2971 0.0912 4.3850 213.1656 244.1343 283.2234 217.5815 155.4484 61.7462 52.6014 1.0243 121.0048 10.4569 19.0841 1.3609 344.0039 7.0634 34.2386 29.6176 16.6814 164.3254 2.2300 1.5147 0.9684 23.2493 489.1751 59.1190 4.2880 289.8913 515.3307 27.4983 14.6301 303.7446 159.6722 138.3247 5.8113 52.2451 9.1084 5.1117 1305.2651 85.3755 51.9545 18.4784 101.5599 283.8301 24.2450 25.2788 33.7061 8.6543 1.7283 4.4938 57.0036 30.6192 -0.01 0.05 -0.05 0.11 -0.04 0.05 -0.01 0.05 -0.05 0.00 0.05 -0.05 -0.02 0.06 -0.05 -0.12 -0.09 0.04 0.02 0.02 -0.01 -0.03 0.02 -0.02 -0.15 -0.14 0.08 0.06 0.15 -0.10 -0.09 -0.05 0.02 -0.18 -0.17 0.11 0.03 0.11 -0.08 0.02 0.03 -0.01 0.14 -0.06 0.08 0.09 -0.02 0.04 -0.04 0.00 0.03 -0.18 -0.19 0.16 -0.21 -0.23 0.15 0.15 0.27 -0.19 -0.27 -0.30 0.19 0.10 0.21 -0.15 0.19 -0.09 0.12 0.10 -0.03 0.05 -0.01 0.06 -0.00 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