Gaussian 16 GINC-BELVIS16 APULGAR Optimization silthiofam CONF18 octanol EM64L-G16RevC.01 17-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 72 72 516 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C13H21NOSSi)] C1[X(C13H21NOSSi)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 246.29569999999984 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;4;3;1;2;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0Si0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5819,-.3881,-.0594;.8794,2.2002,.1651;-1.9713,-.913,1.3602;-1.926,.381,-.4925;1.0206,.3187,.0733;.0925,-.6851,.2115;-.1878,2.6733,1.6364;.2054,2.9324,-1.4332;2.6248,2.8574,.4134;.6339,-2.0086,.2147;1.9925,-1.9965,.0585;-1.3577,-.4279,.419;-.179,-3.2569,.3534;2.9217,-3.1627,-.012;-3.3164,.7539,-.4517;-4.2526,-.2296,-1.0871;-3.913,-1.3695,-1.6733;.1965,2.2378,2.5606;-.1977,3.7583,1.7661;-1.2251,2.3537,1.527;.6631,2.4725,-2.3114;-.8767,2.835,-1.5323;.4314,4.0007,-1.4754;2.5986,3.9464,.5018;3.0934,2.4734,1.3214;3.2839,2.6264,-.4264;.4086,-4.1418,.1164;-.5598,-3.3813,1.3673;-1.0411,-3.2534,-.3143;2.8447,-3.784,.8814;2.7,-3.7958,-.8729;3.962,-2.851,-.1;-1.4035,.6046,-1.3248;-3.616,.9225,.5849;-3.4211,1.7213,-.9486;-5.2984,.0594,-1.0436;-4.6645,-2.018,-2.1042;-2.8857,-1.7074,-1.7455; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3889031/Gau-19365.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3889031/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C4-C8/silthiofam/octanol/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization silthiofam CONF18 octanol 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 32 28 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 27.9769284 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 -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 /usr/local/gaussian/gaussian16/g16/l101.exe) 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 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 2 2 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 13 13 13 14 14 14 15 15 15 16 16 17 17 5 11 5 7 8 9 12 12 15 33 6 10 12 18 19 20 21 22 23 24 25 26 11 13 14 27 28 29 30 31 32 16 34 35 17 36 37 38 1.7191 1.717 1.8889 1.8781 1.8828 1.8816 1.2238 1.3447 1.4401 1.0079 1.3741 1.4299 1.4873 1.0916 1.0928 1.0909 1.0919 1.0909 1.0928 1.0929 1.0915 1.0922 1.3676 1.4961 1.4928 1.0884 1.0901 1.0904 1.0909 1.0914 1.0896 1.4991 1.0922 1.0926 1.3261 1.0859 1.0822 1.0838 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 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 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 5 5 5 5 7 7 8 12 12 15 1 1 2 5 5 10 2 2 2 18 18 19 2 2 2 21 21 22 2 2 2 24 24 25 6 6 11 1 1 10 3 3 4 10 10 10 27 27 28 11 11 11 30 30 31 4 4 4 16 16 34 15 15 17 16 16 37 1 2 2 2 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 11 7 8 9 8 9 9 15 33 33 2 6 6 10 12 12 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 11 13 13 10 14 14 4 6 6 27 28 29 28 29 29 30 31 32 31 32 32 16 34 35 34 35 35 17 36 36 37 38 38 93.9032 109.3566 111.8926 106.5573 111.3227 109.6175 107.9549 123.003 118.2996 117.8056 118.7634 108.7129 132.2431 114.8737 123.1081 121.934 111.267 110.3796 112.8244 107.3851 107.6255 107.1113 111.6479 113.4182 109.8098 107.7625 107.1011 106.7947 109.6621 112.6495 112.6104 107.0724 106.7023 107.8259 111.5766 124.5183 123.9008 110.9247 120.9908 128.0846 123.2181 121.8454 114.9331 111.3945 111.7948 111.7261 107.3585 107.2214 107.0794 111.2411 111.345 111.9993 107.5354 107.2501 107.2288 114.9006 109.3671 107.9972 109.4074 109.1652 105.5858 126.2558 114.1972 119.5467 120.8835 122.6939 116.4218 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|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 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 11 11 5 5 7 7 8 8 9 9 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 15 15 33 33 12 12 12 33 33 33 1 1 2 2 5 5 12 12 5 5 10 10 6 6 13 13 6 6 6 11 11 11 1 1 1 10 10 10 4 4 34 34 35 35 15 15 36 36 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 5 5 11 11 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 6 6 6 6 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 2 6 10 14 1 6 1 6 1 6 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 3 6 3 6 16 34 35 16 34 35 10 12 10 12 11 13 11 13 3 4 3 4 1 14 1 14 27 28 29 27 28 29 30 31 32 30 31 32 17 36 17 36 17 36 37 38 37 38 174.9895 0.3402 -0.802 179.1779 -129.0169 44.131 107.1668 -79.6853 -10.6125 162.5354 55.1205 174.2397 -65.966 179.2716 -61.6092 58.185 -61.3588 57.7604 177.5546 -43.3165 78.661 -161.9523 -166.0215 -44.0439 75.3427 73.6238 -164.3986 -45.0119 -178.4208 -59.2835 62.9322 -60.1877 58.9496 -178.8347 61.2311 -179.6316 -57.4159 -0.1504 -179.4929 -169.0921 11.5654 -84.5099 38.9588 153.3926 84.483 -152.0483 -37.6144 0.1898 176.908 -173.4705 3.2477 -0.7998 179.9287 -177.5607 3.1678 -125.9104 53.4421 50.581 -130.0665 1.0202 -178.9579 -179.7031 0.3188 167.7692 -72.1143 47.8745 -11.4145 108.702 -131.3092 122.3377 -117.731 2.3257 -57.6862 62.2451 -177.6982 -0.6204 179.5761 -124.0677 56.1288 120.8433 -58.9603 179.8808 0.2157 -0.3252 -179.9903 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|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 0.10000e-02 0.10000e-05 F 533 A 516 A 808 533 1520.4780056960 38 1.00e+00 60 F 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=131 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. One-electron integral symmetry used in STVInt NBasis= 516 RedAO= T EigKep= 1.48D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 7.28D-07 NBFU= 514 Berny optimization. local minimum Step number 24 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00084 0.00264 0.00566 0.00789 0.00868 0.00998 0.01027 0.01199 0.01414 0.01498 0.01550 0.01681 0.01764 0.01981 0.02362 0.02726 0.03068 0.03136 0.04211 0.04872 0.04943 0.05480 0.05622 0.05789 0.05838 0.05910 0.06058 0.06103 0.06213 0.06428 0.06629 0.07190 0.07220 0.07236 0.07306 0.10467 0.13469 0.13644 0.14454 0.15199 0.15716 0.15855 0.15897 0.15955 0.15966 0.15998 0.16000 0.16000 0.16002 0.16003 0.16006 0.16011 0.16022 0.16073 0.16110 0.16139 0.16196 0.17212 0.20487 0.20642 0.20807 0.21182 0.21769 0.22389 0.23224 0.23924 0.24609 0.24912 0.25112 0.25221 0.26333 0.26647 0.27973 0.32269 0.32886 0.33069 0.33297 0.33479 0.34374 0.34481 0.34497 0.34511 0.34558 0.34574 0.34606 0.34630 0.34642 0.34698 0.34731 0.34761 0.34804 0.34866 0.34905 0.35029 0.35250 0.35323 0.35546 0.35684 0.36608 0.39642 0.40963 0.46901 0.50002 0.53604 0.58796 0.61141 0.91401 -1.25385416e-08 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 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 3.30401 3.29236 3.58639 3.55395 3.56237 3.55712 2.33617 2.55426 2.74565 1.90839 2.61082 2.71681 2.82645 2.06822 2.07107 2.06530 2.06934 2.06719 2.07132 2.07056 2.06815 2.06911 2.59311 2.84253 2.83540 2.06341 2.06853 2.06582 2.06770 2.06919 2.06372 2.84844 2.06641 2.06914 2.51366 2.05679 2.05010 2.05186 1.63280 1.90983 1.93299 1.87441 1.93345 1.91698 1.89519 2.15533 2.05475 2.06300 2.09112 1.89024 2.29806 2.01341 2.15518 2.11415 1.93783 1.91464 1.95828 1.88298 1.88627 1.88140 1.93626 1.96735 1.91627 1.88599 1.87967 1.87520 1.91182 1.94989 1.95669 1.88159 1.87405 1.88675 1.95476 2.16616 2.16225 1.93340 2.11565 2.23413 2.14714 2.12563 2.01041 1.94127 1.94033 1.94285 1.88306 1.88494 1.86838 1.93434 1.93727 1.95210 1.87847 1.88004 1.87864 2.00200 1.88914 1.88768 1.90944 1.90994 1.86033 2.19821 1.99086 2.09412 2.11413 2.12782 2.04122 3.06853 0.00961 -0.01586 3.12639 -2.39631 0.64013 1.75052 -1.49622 -0.31626 2.72018 0.94116 3.02081 -1.17172 3.07724 -1.12630 0.96435 -1.11238 0.96726 3.05791 -0.91520 1.20254 -2.99080 -3.03772 -0.91999 1.16986 1.13892 -3.02653 -0.93668 -3.12210 -1.03844 1.08255 -1.04665 1.03701 -3.12518 1.07004 -3.12948 -1.00849 -0.00297 -3.14087 -2.98926 0.15602 -1.58835 0.54890 2.55802 1.39725 -2.74868 -0.73955 -0.00138 3.10843 -3.04691 0.06291 -0.01063 3.13694 -3.12126 0.02631 -2.14469 0.99325 0.96335 -2.18189 0.01743 -3.12488 -3.13013 0.01075 2.78813 -1.39618 0.68517 -0.34678 1.75209 -2.44974 2.15678 -2.03997 0.05852 -0.98404 1.10240 -3.08229 0.04748 -3.09701 -2.07875 1.05994 2.17221 -0.97229 3.13721 0.00244 -0.00133 -3.13610 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -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 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00003 -0.00007 -0.00005 0.00000 -0.00032 -0.00003 0.00048 -0.00021 0.00025 0.00033 0.00036 -0.00003 -0.00036 0.00004 -0.00011 0.00006 0.00018 -0.00017 -0.00011 0.00003 0.00002 0.00005 0.00015 -0.00042 0.00016 -0.00002 0.00007 0.00009 0.00008 -0.00034 0.00022 0.00005 0.00007 -0.00008 0.00002 -0.00036 0.00034 -0.00005 0.00001 0.00005 -0.00012 -0.00001 0.00013 0.00016 -0.00007 -0.00019 0.00019 -0.00001 -0.00007 -0.00005 0.00002 -0.00009 0.00010 -0.00001 0.00004 0.00024 0.00010 -0.00034 -0.00004 -0.00005 0.00008 -0.00000 -0.00006 0.00007 0.00002 -0.00008 0.00006 -0.00032 -0.00001 -0.00001 0.00010 -0.00137 -0.00174 -0.00088 -0.00126 -0.00144 -0.00181 -0.00504 -0.00499 -0.00511 -0.00536 -0.00532 -0.00543 -0.00498 -0.00494 -0.00505 -0.00262 -0.00284 -0.00290 -0.00227 -0.00250 -0.00255 -0.00235 -0.00258 -0.00263 -0.00127 -0.00137 -0.00156 -0.00137 -0.00147 -0.00166 -0.00148 -0.00158 -0.00177 0.00158 0.00155 -0.00131 -0.00134 0.00344 0.00363 0.00360 0.00634 0.00653 0.00650 0.00002 -0.00050 0.00034 -0.00019 -0.00003 -0.00013 0.00048 0.00039 0.00302 0.00306 0.00247 0.00250 0.00002 -0.00010 0.00012 -0.00000 0.00522 0.00553 0.00526 0.00512 0.00542 0.00515 0.00077 0.00087 0.00088 0.00091 0.00101 0.00101 -0.00123 -0.00126 -0.00150 -0.00153 -0.00154 -0.00158 0.00008 0.00009 0.00012 0.00013 0.00002 0.00003 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00003 -0.00004 -0.00000 0.00001 0.00003 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00004 0.00003 -0.00003 -0.00000 0.00003 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00004 0.00001 -0.00000 0.00001 -0.00002 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00004 0.00004 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00002 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00005 -0.00010 -0.00006 -0.00014 -0.00011 -0.00015 -0.00011 -0.00028 -0.00030 -0.00028 -0.00025 -0.00027 -0.00025 -0.00026 -0.00028 -0.00026 -0.00002 0.00001 0.00001 -0.00004 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00012 0.00008 0.00009 0.00010 0.00006 0.00007 0.00011 0.00007 0.00008 0.00019 0.00018 -0.00018 -0.00019 -0.00011 -0.00014 -0.00013 0.00026 0.00023 0.00024 0.00006 0.00007 0.00002 0.00003 -0.00008 -0.00002 -0.00009 -0.00003 -0.00011 -0.00011 -0.00010 -0.00009 0.00006 0.00009 0.00000 0.00004 0.00072 0.00076 0.00073 0.00078 0.00082 0.00080 0.00026 0.00028 0.00027 0.00023 0.00024 0.00023 0.00013 0.00011 0.00015 0.00013 0.00015 0.00012 -0.00001 -0.00004 0.00001 -0.00002 3.30403 3.29239 3.58638 3.55396 3.56236 3.55714 2.33618 2.55425 2.74565 1.90839 2.61080 2.71682 2.82645 2.06822 2.07107 2.06530 2.06934 2.06719 2.07132 2.07056 2.06815 2.06911 2.59309 2.84253 2.83541 2.06340 2.06852 2.06583 2.06770 2.06919 2.06372 2.84843 2.06641 2.06913 2.51366 2.05679 2.05010 2.05186 1.63279 1.90983 1.93299 1.87442 1.93348 1.91694 1.89519 2.15534 2.05478 2.06301 2.09113 1.89024 2.29804 2.01342 2.15514 2.11418 1.93780 1.91463 1.95830 1.88298 1.88628 1.88140 1.93626 1.96738 1.91623 1.88599 1.87967 1.87521 1.91180 1.94986 1.95672 1.88158 1.87406 1.88675 1.95476 2.16612 2.16229 1.93340 2.11563 2.23415 2.14714 2.12564 2.01040 1.94128 1.94032 1.94282 1.88308 1.88493 1.86837 1.93434 1.93728 1.95209 1.87848 1.88003 1.87863 2.00200 1.88913 1.88769 1.90942 1.90995 1.86034 2.19821 1.99085 2.09412 2.11413 2.12782 2.04122 3.06854 0.00959 -0.01588 3.12634 -2.39641 0.64007 1.75037 -1.49633 -0.31641 2.72008 0.94088 3.02051 -1.17201 3.07699 -1.12657 0.96410 -1.11265 0.96698 3.05765 -0.91521 1.20255 -2.99079 -3.03777 -0.92001 1.16984 1.13891 -3.02651 -0.93666 -3.12199 -1.03836 1.08264 -1.04655 1.03708 -3.12511 1.07015 -3.12941 -1.00841 -0.00278 -3.14069 -2.98945 0.15583 -1.58847 0.54876 2.55789 1.39751 -2.74845 -0.73931 -0.00132 3.10851 -3.04689 0.06294 -0.01071 3.13692 -3.12134 0.02628 -2.14481 0.99315 0.96325 -2.18198 0.01748 -3.12479 -3.13012 0.01079 2.78886 -1.39543 0.68591 -0.34600 1.75290 -2.44895 2.15704 -2.03970 0.05878 -0.98381 1.10264 -3.08206 0.04761 -3.09690 -2.07861 1.06007 2.17235 -0.97216 3.13720 0.00239 -0.00132 -3.13612 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001628 0.000290 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.269263e-09 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 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 2 2 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 13 13 13 14 14 14 15 15 15 16 16 17 17 5 11 5 7 8 9 12 12 15 33 6 10 12 18 19 20 21 22 23 24 25 26 11 13 14 27 28 29 30 31 32 16 34 35 17 36 37 38 1.7484 1.7422 1.8978 1.8807 1.8851 1.8823 1.2362 1.3517 1.4529 1.0099 1.3816 1.4377 1.4957 1.0945 1.096 1.0929 1.095 1.0939 1.0961 1.0957 1.0944 1.0949 1.3722 1.5042 1.5004 1.0919 1.0946 1.0932 1.0942 1.095 1.0921 1.5073 1.0935 1.0949 1.3302 1.0884 1.0849 1.0858 -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 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 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 5 5 5 5 7 7 8 12 12 15 1 1 2 5 5 10 2 2 2 18 18 19 2 2 2 21 21 22 2 2 2 24 24 25 6 6 11 1 1 10 3 3 4 10 10 10 27 27 28 11 11 11 30 30 31 4 4 4 16 16 34 15 15 17 16 16 37 1 2 2 2 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 11 7 8 9 8 9 9 15 33 33 2 6 6 10 12 12 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 11 13 13 10 14 14 4 6 6 27 28 29 28 29 29 30 31 32 31 32 32 16 34 35 34 35 35 17 36 36 37 38 38 93.5528 109.4254 110.7519 107.3958 110.7783 109.8351 108.5865 123.4913 117.7285 118.2011 119.8123 108.3026 131.669 115.3602 123.4827 121.1316 111.0296 109.7005 112.2009 107.8869 108.0755 107.796 110.9394 112.7211 109.7939 108.0591 107.6972 107.4413 109.5393 111.7203 112.1098 107.8071 107.375 108.1028 111.9993 124.112 123.8877 110.7758 121.218 128.0062 123.0221 121.7897 115.1878 111.2267 111.1724 111.3169 107.8914 107.9989 107.05 110.8293 110.9976 111.847 107.6285 107.7181 107.6379 114.7064 108.2396 108.1562 109.4026 109.4315 106.589 125.9481 114.0677 119.984 121.1307 121.915 116.9531 -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|-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 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 11 11 5 5 7 7 8 8 9 9 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 15 15 33 33 12 12 12 33 33 33 1 1 2 2 5 5 12 12 5 5 10 10 6 6 13 13 6 6 6 11 11 11 1 1 1 10 10 10 4 4 34 34 35 35 15 15 36 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 5 5 11 11 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 6 6 6 6 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 2 6 10 14 1 6 1 6 1 6 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 3 6 3 6 16 34 35 16 34 35 10 12 10 12 11 13 11 13 3 4 3 4 1 14 1 14 27 28 29 27 28 29 30 31 32 30 31 32 17 36 17 36 17 36 37 38 37 175.8137 0.5504 -0.9086 179.129 -137.2986 36.6769 100.2973 -85.7271 -18.1204 155.8551 53.9247 173.0797 -67.1348 176.313 -64.532 55.2534 -63.7349 55.4201 175.2055 -52.437 68.9004 -171.3602 -174.0488 -52.7114 67.028 65.2552 -173.4074 -53.668 -178.8834 -59.4985 62.0254 -59.9684 59.4166 -179.0596 61.3088 -179.3063 -57.7824 -0.17 -179.9583 -171.2722 8.9395 -91.006 31.4494 146.564 80.0567 -157.4879 -42.3732 -0.0789 178.1002 -174.5749 3.6042 -0.609 179.7334 -178.8348 1.5076 -122.8819 56.9093 55.1958 -125.013 0.9985 -179.0423 -179.343 0.6162 159.7483 -79.9953 39.2575 -19.8693 100.3871 -140.36 123.5742 -116.8819 3.3529 -56.3812 63.1627 -176.6025 2.7206 -177.4455 -119.1039 60.7301 124.4582 -55.7078 179.749 0.1396 -0.076 -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|-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 Grimme-D3 -0.0393510835 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.29569999999984 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2.909923 2.148506 5.402653 3.102219 1.094181 7.760501 8.168421 7.577962 6.926968 8.294177 7.512886 7.359776 7.822246 8.538508 7.854571 6.413544 6.615994 2.645405 3.326804 4.139846 0.000000 3.529705 6.400204 5.970351 6.215097 4.577765 4.220448 7.580077 7.155745 6.910284 2.951478 2.151201 5.438539 3.195470 1.094970 7.528974 7.776302 7.022291 7.465581 8.574446 7.715701 6.744030 7.338607 8.177429 7.994272 6.828701 6.581603 2.531395 3.910828 3.945240 1.766879 0.000000 2.850814 5.996762 6.448897 6.744584 4.371762 4.469004 7.261049 6.992727 6.035217 3.457862 2.159501 5.892536 4.198841 1.092075 8.155452 8.690471 8.146697 7.046227 8.161141 7.641337 6.585074 7.423472 7.898123 7.114687 5.793946 5.628284 3.832757 4.692004 5.109878 1.765552 1.765286 0.000000 4.335303 3.242095 3.151417 1.009878 2.855964 2.506547 3.734739 2.999081 5.054596 3.621618 4.483128 2.029054 4.324218 5.862457 2.125480 2.966631 3.185199 4.378892 4.542893 3.190656 3.331254 2.309197 3.958726 5.641035 5.613992 5.352136 5.143430 4.934793 3.877502 6.462092 5.980929 6.496970 0.000000 6.429899 4.797477 2.525259 2.073961 4.755938 4.057359 3.944771 5.018376 6.608620 5.137008 6.339018 2.609360 5.312745 7.712004 1.093497 2.136092 3.214665 4.306229 4.601435 2.889626 5.785500 4.249569 5.614514 6.990292 6.912593 7.291176 6.342340 5.375170 4.719136 7.960061 7.962577 8.497885 2.956753 0.000000 6.488077 4.528944 3.782741 2.073977 4.814582 4.433336 4.087852 4.078134 6.369948 5.631693 6.667023 3.280566 6.047281 8.076695 1.094939 2.137536 3.243399 4.824642 4.559782 3.112477 4.786227 3.095779 4.588225 6.638369 6.935835 6.921413 6.983914 6.388561 5.406909 8.540876 8.230742 8.761806 2.380233 1.754510 0.000000 8.022616 6.729289 4.358301 3.449132 6.494056 5.649956 6.258616 6.399319 8.609907 6.438585 7.685219 4.313515 6.257913 8.897585 2.189697 1.088406 2.097866 6.758397 6.851572 5.218717 6.932235 5.393806 7.019330 9.005938 9.066232 9.112142 7.080857 6.516168 5.324666 9.213171 8.846510 9.772627 3.930328 2.530973 2.501774 0.000000 7.739258 7.396833 4.708228 3.990969 6.582011 5.522130 7.420282 7.110062 9.217811 5.803198 6.996423 4.551002 5.263504 7.913489 3.510474 2.106748 1.084867 7.828152 8.225820 6.536719 7.320251 6.202241 7.962108 9.835573 9.639733 9.499774 5.786163 5.722795 4.183542 8.227102 7.594594 8.862410 4.224561 4.116879 4.139521 2.435019 0.000000 5.892193 5.806410 3.447666 2.601927 4.802253 3.743001 6.069452 5.704603 7.559277 4.025674 5.184748 2.998518 3.717446 6.181660 2.805009 2.115514 1.085799 6.442399 6.973250 5.340865 5.852077 4.949267 6.666584 8.266476 7.947495 7.789241 4.325049 4.336630 2.722430 6.569670 5.946855 7.095294 2.740063 3.537581 3.587923 3.077223 1.850333 0.000000 C13H21NOSSi C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.29569999999984 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0.4264932 0.3336908 0.2156046 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= 532 532 532 532 532 MxSgAt= 38 MxSgA2= 38. 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. One-electron integral symmetry used in STVInt NBasis= 516 RedAO= T EigKep= 1.77D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 8.17D-07 NBFU= 514 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= 532 532 532 532 532 MxSgAt= 38 MxSgA2= 38. 1 -2.09357260e-01 -7.59028381e-01 -1.58739826e+00 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 16 14 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014864561 0.004319226 -0.001800864 0.001137994 0.002237944 0.000919562 -0.009888303 -0.006438302 0.014324254 0.000536612 0.003507498 -0.003918221 -0.003988615 0.010143333 -0.000827784 -0.003512268 -0.002246518 0.001568139 -0.001130307 0.000584270 0.000137652 -0.000971819 0.000431198 -0.000670043 0.000573885 0.001710197 0.000234438 -0.002751242 -0.001838390 0.000439689 0.001322697 -0.007543851 -0.000027216 0.010151498 0.001460114 -0.008362106 -0.000932985 -0.003599517 -0.000290230 0.002843582 -0.002738675 -0.000229154 -0.005172482 0.004548954 0.000367279 -0.002921514 0.000571765 -0.000141672 0.000645438 -0.003538058 -0.001876213 0.001345725 -0.001383926 0.001208991 0.000605443 0.002419135 -0.000424075 -0.001557923 -0.001536086 -0.001233574 0.001480608 -0.001438477 -0.001163682 -0.002053998 -0.000778421 0.000582560 0.000808491 0.002168014 0.000699277 -0.000927051 0.002119533 0.000065817 0.000058318 -0.001377961 0.001653565 0.000554905 -0.001017301 -0.001733290 0.001754728 -0.001561310 -0.000706736 -0.001065805 0.000810692 0.002451500 -0.002242146 0.001203771 -0.001085445 -0.000659811 -0.001186815 0.001880999 -0.000861209 -0.001279083 -0.001786850 0.001718016 0.000994386 -0.000192762 0.001375283 -0.000173534 -0.000704389 0.000593395 -0.001077126 0.001821531 -0.000141821 0.001640091 -0.001174088 -0.001711676 0.000686595 0.000271118 -0.001440103 -0.001118775 -0.000936462 0.001559899 0.000315411 0.000658483 0.014864561 0.003275149 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1326.01527575074 -1326.01536817793 -0.000092427186 -1326.01536894065 -0.000000762724 -1326.01536928867 -0.000000348018 -1326.01536934649 -0.000000057818 -1326.01536935438 -0.000000007895 -1326.01536935484 -0.000000000458 -1326.01536935489 -0.000000000048 -1326.01536935486 0.000000000028 -1326.01536935491 -0.000000000048 -1326.01536935 10 1.321948017710e+03 -6.141655455210e+03 1.983144092010e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246145698 LenY= 4245861076 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. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT128089.500S 2022-06-17T18:07:07.000 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 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S Si O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.539004 1.420402 -0.398632 -0.091646 -0.394057 0.775171 -0.889380 -0.892979 -0.861652 0.508852 0.268616 -1.138545 -0.771571 -0.192957 -0.231298 -0.085866 -0.366283 0.191238 0.181251 0.193391 0.192383 0.181687 0.181155 0.177319 0.190652 0.185896 0.156272 0.185998 0.168590 0.181848 0.180613 0.157896 0.330386 0.187683 0.184217 0.161816 0.157544 0.152995 -0.00000 -88.87179 -66.08562 -19.09854 -14.34421 -10.28273 -10.21035 -10.20166 -10.18739 -10.18596 -10.18049 -10.17858 -10.17017 -10.16226 -10.16075 -10.14174 -10.14034 -10.13917 -7.95799 -5.92084 -5.91697 -5.91420 -5.25799 -3.61693 -3.61575 -3.61553 -1.04657 -0.93427 -0.88301 -0.79238 -0.76865 -0.76264 -0.71354 -0.71280 -0.68530 -0.67641 -0.67481 -0.65434 -0.60880 -0.57576 -0.56061 -0.52770 -0.50527 -0.48766 -0.47303 -0.46338 -0.44308 -0.43375 -0.42502 -0.42018 -0.41113 -0.40816 -0.40633 -0.40499 -0.40150 -0.39943 -0.39158 -0.38787 -0.38399 -0.37947 -0.37740 -0.36685 -0.35732 -0.35637 -0.33565 -0.31662 -0.30383 -0.30187 -0.27782 -0.27143 -0.26441 -0.24680 -0.22707 -0.03415 -0.00428 -0.00166 0.00158 0.00834 0.01334 0.01986 0.02325 0.02777 0.03408 0.03591 0.04119 0.04580 0.04963 0.05501 0.05672 0.05841 0.06273 0.06686 0.06974 0.07351 0.07633 0.07893 0.08175 0.08459 0.09045 0.09172 0.09663 0.09897 0.10264 0.10357 0.10665 0.10908 0.11255 0.11735 0.12019 0.12487 0.12930 0.13607 0.13694 0.14020 0.14126 0.14431 0.14943 0.15129 0.15390 0.15528 0.16454 0.16935 0.17211 0.17417 0.17620 0.17639 0.18094 0.18297 0.18777 0.18944 0.19329 0.19587 0.19749 0.20175 0.20439 0.20802 0.20971 0.21162 0.21523 0.21750 0.22057 0.22543 0.22726 0.23272 0.23459 0.23590 0.24108 0.24371 0.25217 0.25639 0.26063 0.26325 0.27174 0.27557 0.28017 0.28387 0.28518 0.29214 0.30236 0.30777 0.31171 0.31269 0.31891 0.32074 0.32370 0.32885 0.33252 0.33829 0.34172 0.34676 0.34891 0.35616 0.36235 0.37330 0.37404 0.37857 0.39284 0.39535 0.40433 0.41106 0.41446 0.42830 0.42995 0.43629 0.43989 0.45227 0.47143 0.47253 0.48586 0.49203 0.49586 0.50532 0.50704 0.51379 0.52535 0.53565 0.54171 0.54802 0.55834 0.56166 0.56422 0.57654 0.57771 0.58624 0.58992 0.59297 0.59845 0.60299 0.61243 0.61661 0.62118 0.63128 0.63421 0.63869 0.64630 0.65245 0.65555 0.66482 0.66808 0.67442 0.68044 0.68264 0.68629 0.69371 0.69599 0.70003 0.70275 0.71047 0.72594 0.72831 0.73376 0.73950 0.74148 0.74427 0.75594 0.75701 0.76176 0.76885 0.77630 0.78340 0.79431 0.79746 0.80441 0.80880 0.81631 0.82355 0.83370 0.83691 0.84548 0.84850 0.86572 0.86828 0.87999 0.88639 0.90333 0.91543 0.92939 0.93559 0.94144 0.94623 0.95373 0.97446 0.97732 0.99752 1.00482 1.02257 1.02625 1.03738 1.05303 1.07715 1.07829 1.09866 1.10431 1.10711 1.12057 1.12398 1.13529 1.14162 1.16735 1.18159 1.19330 1.20408 1.21401 1.22654 1.24258 1.25148 1.25964 1.27132 1.27612 1.31490 1.32935 1.33467 1.35611 1.37909 1.38917 1.40246 1.42308 1.43978 1.44558 1.44870 1.46588 1.47177 1.47477 1.48723 1.49501 1.50035 1.50834 1.52032 1.53143 1.54658 1.55528 1.56315 1.56397 1.57214 1.58855 1.59037 1.59611 1.59794 1.60007 1.60700 1.61305 1.61926 1.62507 1.63143 1.63391 1.64526 1.64934 1.66740 1.66957 1.67466 1.69056 1.70048 1.70384 1.71511 1.72277 1.72736 1.73383 1.74768 1.74947 1.76237 1.77843 1.79160 1.80149 1.81005 1.81279 1.82106 1.82465 1.83479 1.84725 1.85693 1.86908 1.88259 1.88687 1.90700 1.92102 1.93262 1.95032 1.96115 1.97830 2.00322 2.00619 2.03544 2.04981 2.06078 2.07093 2.08331 2.08828 2.09623 2.10989 2.11621 2.12545 2.12924 2.14847 2.15582 2.17230 2.18766 2.19883 2.20934 2.21412 2.23167 2.23832 2.25645 2.26280 2.27103 2.28450 2.29427 2.31511 2.33047 2.33948 2.38373 2.40403 2.41012 2.41997 2.45099 2.46276 2.46925 2.47870 2.48421 2.49533 2.49868 2.51820 2.52790 2.53550 2.54773 2.55588 2.55728 2.56025 2.56578 2.56888 2.58515 2.58663 2.59846 2.60651 2.60927 2.61333 2.62359 2.63398 2.65269 2.67064 2.68450 2.69348 2.70300 2.70563 2.71246 2.72680 2.73128 2.75411 2.78207 2.78645 2.80044 2.80514 2.82916 2.86634 2.87951 2.88818 2.90455 2.92788 2.95091 2.96495 2.96998 2.98831 2.99572 3.00423 3.00732 3.02353 3.04510 3.08482 3.13160 3.14142 3.17296 3.18158 3.20636 3.22537 3.24864 3.28061 3.31144 3.32742 3.35839 3.37107 3.41902 3.46706 3.53501 3.55654 3.59222 3.66564 3.74801 3.75152 3.76216 3.78694 3.79044 3.79548 3.80062 3.80514 3.81025 3.81474 3.84713 3.86192 3.93082 3.95933 3.98989 4.04464 4.13372 4.28091 4.36064 4.41091 4.85946 4.99578 5.17143 5.26589 5.79288 5.88951 8.04171 11.54376 11.58008 11.59038 17.32652 17.52762 17.54672 23.51021 23.77492 23.77905 23.89493 23.90277 23.95826 23.96851 23.97386 23.97914 24.00265 24.08255 24.12019 24.27817 35.62093 50.04155 141.34404 189.22197 1-A. 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 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S Si O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.533342 1.314355 -0.402468 -0.078213 -0.353599 0.757639 -0.864178 -0.861637 -0.843702 0.525490 0.300177 -1.168835 -0.774227 -0.208292 -0.230013 -0.096326 -0.370100 0.194681 0.182286 0.193016 0.189385 0.179534 0.180909 0.178298 0.191238 0.184524 0.158878 0.189147 0.170037 0.182420 0.182478 0.160071 0.320545 0.189491 0.183858 0.163724 0.159219 0.153532 -0.00000 -1.28534027e-01 -6.48636777e-01 -1.65885384e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3267 -1.6487 -4.2164 4.5390 -115.2110 -104.4522 -129.3268 -9.0603 -7.4873 -3.3692 1.1190 11.8778 -12.9968 -9.0603 -7.4873 -3.3692 43.7369 24.6186 -8.3982 -12.8079 -9.8370 -16.4890 -16.2746 -2.8639 -3.7871 -7.2681 -3626.8338 -2866.9188 -710.3689 -130.7006 -17.7089 -57.1239 -8.6487 -8.7394 -8.9062 -1080.7533 -797.9243 -632.6061 -37.7716 -5.3140 -6.5204 (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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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) 0 1-A -1326.0153694 4.43E-9 2.916E-6 1.035118,7.1583226,-8.1934406,-7.898905,6.3163199,2.5784418 C01 [X(C13H21N1O1S1Si1)] 0.2468982 0.6962809 -1.625817 0.000008414 0.000005113 -0.000000812 -0.000003398 0.000003278 -0.000000292 0.000000792 0.000002702 0.000002002 -0.000003149 0.000003117 -0.000003727 -0.000001888 0.000000940 -0.000003147 -0.000000303 0.000007925 0.000002915 0.000002184 0.000000824 -0.000005504 -0.000001187 -0.000003074 -0.000000010 -0.000002409 0.000000592 -0.000002004 0.000002430 -0.000006442 0.000006561 -0.000004863 -0.000004659 -0.000002976 -0.000002050 -0.000011002 0.000005196 0.000002235 0.000001637 0.000004838 0.000001376 0.000004130 0.000001457 0.000001144 -0.000002926 -0.000003062 0.000001954 0.000000194 0.000002580 0.000000442 -0.000002282 0.000003661 0.000000636 0.000000396 -0.000000772 -0.000000993 0.000002806 -0.000001646 -0.000003121 0.000000776 -0.000002226 -0.000000945 -0.000001794 -0.000003489 -0.000001091 -0.000002255 -0.000003791 -0.000000828 0.000000307 -0.000002187 -0.000001401 0.000003342 -0.000003130 0.000001543 0.000002277 -0.000002141 -0.000000743 0.000001638 -0.000005201 0.000003797 -0.000001162 0.000003402 -0.000000222 0.000002044 0.000002966 0.000000329 0.000000145 0.000000411 0.000001110 0.000000129 0.000002795 0.000001663 -0.000001073 0.000000257 0.000002420 0.000001944 0.000001997 -0.000000144 0.000000889 -0.000001344 -0.000001590 -0.000000839 0.000002301 -0.000001081 0.000000891 0.000000602 -0.000001769 -0.000002994 0.000000573 -0.000000388 -0.000004368 0.000001458 0.000001094 -0.000003168 0.000001492 246.29569999999984 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;4;3;1;2;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0Si0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6294,-.3991,-.144;.9169,2.2349,.1513;-1.9012,-.831,1.4976;-1.9474,.3465,-.4486;1.0607,.3445,.0641;.1261,-.657,.2433;-.2844,2.7083,1.5187;.3561,2.9392,-1.5049;2.629,2.9122,.5425;.6462,-1.997,.2141;2.0007,-2.018,-.0044;-1.3252,-.3961,.494;-.1937,-3.232,.3934;2.8993,-3.2139,-.1208;-3.3531,.7082,-.3854;-4.2848,-.2636,-1.0633;-3.9325,-1.4069,-1.6448;.0015,2.2478,2.4695;-.2781,3.7956,1.656;-1.3097,2.4064,1.2905;.9936,2.5791,-2.3193;-.6793,2.6808,-1.7452;.4258,4.0329,-1.4859;2.5821,4.004,.6209;3.0106,2.5246,1.4922;3.3561,2.6714,-.2399;.3096,-4.114,-.0077;-.4039,-3.4169,1.4516;-1.1578,-3.1338,-.1125;2.8239,-3.8454,.7696;2.6266,-3.8269,-.9861;3.9464,-2.9258,-.2362;-1.4408,.5469,-1.2989;-3.6341,.8071,.6668;-3.4709,1.6997,-.8349;-5.3301,.0393,-1.0479;-4.6719,-2.0517,-2.108;-2.9001,-1.7417,-1.674; Gaussian 16 GINC-BELVIS16 APULGAR Optimization silthiofam CONF18 octanol EM64L-G16RevC.01 108 C1[X(C13H21NOSSi)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.29569999999984 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;4;3;1;2;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0Si0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6294,-.3991,-.144;.9169,2.2349,.1513;-1.9012,-.831,1.4976;-1.9474,.3465,-.4486;1.0607,.3445,.0641;.1261,-.657,.2433;-.2844,2.7083,1.5187;.3561,2.9392,-1.5049;2.629,2.9122,.5425;.6462,-1.997,.2141;2.0007,-2.018,-.0044;-1.3252,-.3961,.494;-.1937,-3.232,.3934;2.8993,-3.2139,-.1208;-3.3531,.7082,-.3854;-4.2848,-.2636,-1.0633;-3.9325,-1.4069,-1.6448;.0015,2.2478,2.4695;-.2781,3.7956,1.656;-1.3097,2.4064,1.2905;.9936,2.5791,-2.3193;-.6793,2.6808,-1.7452;.4258,4.0329,-1.4859;2.5821,4.004,.6209;3.0106,2.5246,1.4922;3.3561,2.6714,-.2399;.3096,-4.114,-.0077;-.4039,-3.4169,1.4516;-1.1578,-3.1338,-.1125;2.8239,-3.8454,.7696;2.6266,-3.8269,-.9861;3.9464,-2.9258,-.2362;-1.4408,.5469,-1.2989;-3.6341,.8071,.6668;-3.4709,1.6997,-.8349;-5.3301,.0393,-1.0479;-4.6719,-2.0517,-2.108;-2.9001,-1.7417,-1.674; Optimization silthiofam CONF18 octanol Redundant internal coordinates found in file. (old form). 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 32 28 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 27.9769284 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.2500000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C4-C8/silthiofam/octanol/CONF18/opt-b3lyp-pople.chk" 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 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 2 2 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 13 13 13 14 14 14 15 15 15 16 16 17 17 5 11 5 7 8 9 12 12 15 33 6 10 12 18 19 20 21 22 23 24 25 26 11 13 14 27 28 29 30 31 32 16 34 35 17 36 37 38 1.7484 1.7422 1.8978 1.8807 1.8851 1.8823 1.2362 1.3517 1.4529 1.0099 1.3816 1.4377 1.4957 1.0945 1.096 1.0929 1.095 1.0939 1.0961 1.0957 1.0944 1.0949 1.3722 1.5042 1.5004 1.0919 1.0946 1.0932 1.0942 1.095 1.0921 1.5073 1.0935 1.0949 1.3302 1.0884 1.0849 1.0858 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 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 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 5 5 5 5 7 7 8 12 12 15 1 1 2 5 5 10 2 2 2 18 18 19 2 2 2 21 21 22 2 2 2 24 24 25 6 6 11 1 1 10 3 3 4 10 10 10 27 27 28 11 11 11 30 30 31 4 4 4 16 16 34 15 15 17 16 16 37 1 2 2 2 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 11 7 8 9 8 9 9 15 33 33 2 6 6 10 12 12 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 11 13 13 10 14 14 4 6 6 27 28 29 28 29 29 30 31 32 31 32 32 16 34 35 34 35 35 17 36 36 37 38 38 93.5528 109.4254 110.7519 107.3958 110.7783 109.8351 108.5865 123.4913 117.7285 118.2011 119.8123 108.3026 131.669 115.3602 123.4827 121.1316 111.0296 109.7005 112.2009 107.8869 108.0755 107.796 110.9394 112.7211 109.7939 108.0591 107.6972 107.4413 109.5393 111.7203 112.1098 107.8071 107.375 108.1028 111.9993 124.112 123.8877 110.7758 121.218 128.0062 123.0221 121.7897 115.1878 111.2267 111.1724 111.3169 107.8914 107.9989 107.05 110.8293 110.9976 111.847 107.6285 107.7181 107.6379 114.7064 108.2396 108.1562 109.4026 109.4315 106.589 125.9481 114.0677 119.984 121.1307 121.915 116.9531 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|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 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 11 11 5 5 7 7 8 8 9 9 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 15 15 33 33 12 12 12 33 33 33 1 1 2 2 5 5 12 12 5 5 10 10 6 6 13 13 6 6 6 11 11 11 1 1 1 10 10 10 4 4 34 34 35 35 15 15 36 36 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 5 5 11 11 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 6 6 6 6 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 2 6 10 14 1 6 1 6 1 6 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 3 6 3 6 16 34 35 16 34 35 10 12 10 12 11 13 11 13 3 4 3 4 1 14 1 14 27 28 29 27 28 29 30 31 32 30 31 32 17 36 17 36 17 36 37 38 37 38 175.8137 0.5504 -0.9086 179.129 -137.2986 36.6769 100.2973 -85.7271 -18.1204 155.8551 53.9247 173.0797 -67.1348 176.313 -64.532 55.2534 -63.7349 55.4201 175.2055 -52.437 68.9004 -171.3602 -174.0488 -52.7114 67.028 65.2552 -173.4074 -53.668 -178.8834 -59.4985 62.0254 -59.9684 59.4166 -179.0596 61.3088 -179.3063 -57.7824 -0.17 -179.9583 -171.2722 8.9395 -91.006 31.4494 146.564 80.0567 -157.4879 -42.3732 -0.0789 178.1002 -174.5749 3.6042 -0.609 179.7334 -178.8348 1.5076 -122.8819 56.9093 55.1958 -125.013 0.9985 -179.0423 -179.343 0.6162 159.7483 -79.9953 39.2575 -19.8693 100.3871 -140.36 123.5742 -116.8819 3.3529 -56.3812 63.1627 -176.6025 2.7206 -177.4455 -119.1039 60.7301 124.4582 -55.7078 179.749 0.1396 -0.076 -179.6853 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|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. 0.00029 0.00042 0.00063 0.00075 0.00106 0.00166 0.00324 0.00449 0.00499 0.00579 0.00937 0.01302 0.01319 0.01814 0.01879 0.01930 0.02466 0.02657 0.02901 0.03051 0.03188 0.03380 0.03421 0.03728 0.03778 0.03872 0.03942 0.04168 0.04331 0.04886 0.05038 0.05239 0.05566 0.05620 0.05707 0.05750 0.07066 0.08198 0.09081 0.09868 0.10111 0.10187 0.10237 0.10274 0.10446 0.10712 0.10992 0.11282 0.11799 0.11919 0.12109 0.12441 0.12622 0.12855 0.13089 0.13949 0.14264 0.14518 0.14703 0.15234 0.16191 0.16491 0.17897 0.18104 0.18290 0.18576 0.18978 0.19213 0.20127 0.20536 0.20854 0.23079 0.23599 0.24025 0.25738 0.29898 0.31130 0.31796 0.32711 0.32777 0.32933 0.32968 0.33002 0.33075 0.33118 0.33194 0.33254 0.33326 0.33418 0.33561 0.33617 0.33851 0.33983 0.34210 0.34273 0.34576 0.34821 0.34964 0.35587 0.35725 0.37078 0.39839 0.45921 0.46526 0.48271 0.49185 0.62306 0.74315 Angle between quadratic step and forces= 74.47 degrees. 1 2 3 0.00173821 0.00000230 0.00000000 0.00000197 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 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 3.30401 3.29236 3.58639 3.55395 3.56237 3.55712 2.33617 2.55426 2.74565 1.90839 2.61082 2.71681 2.82645 2.06822 2.07107 2.06530 2.06934 2.06719 2.07132 2.07056 2.06815 2.06911 2.59311 2.84253 2.83540 2.06341 2.06853 2.06582 2.06770 2.06919 2.06372 2.84844 2.06641 2.06914 2.51366 2.05679 2.05010 2.05186 1.63280 1.90983 1.93299 1.87441 1.93345 1.91698 1.89519 2.15533 2.05475 2.06300 2.09112 1.89024 2.29806 2.01341 2.15518 2.11415 1.93783 1.91464 1.95828 1.88298 1.88627 1.88140 1.93626 1.96735 1.91627 1.88599 1.87967 1.87520 1.91182 1.94989 1.95669 1.88159 1.87405 1.88675 1.95476 2.16616 2.16225 1.93340 2.11565 2.23413 2.14714 2.12563 2.01041 1.94127 1.94033 1.94285 1.88306 1.88494 1.86838 1.93434 1.93727 1.95210 1.87847 1.88004 1.87864 2.00200 1.88914 1.88768 1.90944 1.90994 1.86033 2.19821 1.99086 2.09412 2.11413 2.12782 2.04122 3.06853 0.00961 -0.01586 3.12639 -2.39631 0.64013 1.75052 -1.49622 -0.31626 2.72018 0.94116 3.02081 -1.17172 3.07724 -1.12630 0.96435 -1.11238 0.96726 3.05791 -0.91520 1.20254 -2.99080 -3.03772 -0.91999 1.16986 1.13892 -3.02653 -0.93668 -3.12210 -1.03844 1.08255 -1.04665 1.03701 -3.12518 1.07004 -3.12948 -1.00849 -0.00297 -3.14087 -2.98926 0.15602 -1.58835 0.54890 2.55802 1.39725 -2.74868 -0.73955 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0.99226 0.96260 -2.18265 0.01748 -3.12453 -3.13035 0.01082 2.79197 -1.39215 0.68908 -0.34264 1.75643 -2.44552 2.15990 -2.03675 0.06172 -0.98123 1.10530 -3.07941 0.04774 -3.09673 -2.07844 1.06028 2.17251 -0.97196 3.13723 0.00245 -0.00134 -3.13612 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.009252 0.001738 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.878350e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 533 A 516 A 516 808 533 72 72 1510.5851166036 38 38 38 1.00e+00 60 F 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=131 Grimme-D3 -0.0392155582 PCM SMD-Coulomb. 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5.651810 6.466925 4.600217 4.209646 7.292056 7.569304 6.764180 2.909923 2.148506 5.402653 3.102219 1.094181 7.760501 8.168421 7.577962 6.926968 8.294177 7.512886 7.359776 7.822246 8.538508 7.854571 6.413544 6.615994 2.645405 3.326804 4.139846 0.000000 3.529705 6.400204 5.970351 6.215097 4.577765 4.220448 7.580077 7.155745 6.910284 2.951478 2.151201 5.438539 3.195470 1.094970 7.528974 7.776302 7.022291 7.465581 8.574446 7.715701 6.744030 7.338607 8.177429 7.994272 6.828701 6.581603 2.531395 3.910828 3.945240 1.766879 0.000000 2.850814 5.996762 6.448897 6.744584 4.371762 4.469004 7.261049 6.992727 6.035217 3.457862 2.159501 5.892536 4.198841 1.092075 8.155452 8.690471 8.146697 7.046227 8.161141 7.641337 6.585074 7.423472 7.898123 7.114687 5.793946 5.628284 3.832757 4.692004 5.109878 1.765552 1.765286 0.000000 4.335303 3.242095 3.151417 1.009878 2.855964 2.506547 3.734739 2.999081 5.054596 3.621618 4.483128 2.029054 4.324218 5.862457 2.125480 2.966631 3.185199 4.378892 4.542893 3.190656 3.331254 2.309197 3.958726 5.641035 5.613992 5.352136 5.143430 4.934793 3.877502 6.462092 5.980929 6.496970 0.000000 6.429899 4.797477 2.525259 2.073961 4.755938 4.057359 3.944771 5.018376 6.608620 5.137008 6.339018 2.609360 5.312745 7.712004 1.093497 2.136092 3.214665 4.306229 4.601435 2.889626 5.785500 4.249569 5.614514 6.990292 6.912593 7.291176 6.342340 5.375170 4.719136 7.960061 7.962577 8.497885 2.956753 0.000000 6.488077 4.528944 3.782741 2.073977 4.814582 4.433336 4.087852 4.078134 6.369948 5.631693 6.667023 3.280566 6.047281 8.076695 1.094939 2.137536 3.243399 4.824642 4.559782 3.112477 4.786227 3.095779 4.588225 6.638369 6.935835 6.921413 6.983914 6.388561 5.406909 8.540876 8.230742 8.761806 2.380233 1.754510 0.000000 8.022616 6.729289 4.358301 3.449132 6.494056 5.649956 6.258616 6.399319 8.609907 6.438585 7.685219 4.313515 6.257913 8.897585 2.189697 1.088406 2.097866 6.758397 6.851572 5.218717 6.932235 5.393806 7.019330 9.005938 9.066232 9.112142 7.080857 6.516168 5.324666 9.213171 8.846510 9.772627 3.930328 2.530973 2.501774 0.000000 7.739258 7.396833 4.708228 3.990969 6.582011 5.522130 7.420282 7.110062 9.217811 5.803198 6.996423 4.551002 5.263504 7.913489 3.510474 2.106748 1.084867 7.828152 8.225820 6.536719 7.320251 6.202241 7.962108 9.835573 9.639733 9.499774 5.786163 5.722795 4.183542 8.227102 7.594594 8.862410 4.224561 4.116879 4.139521 2.435019 0.000000 5.892193 5.806410 3.447666 2.601927 4.802253 3.743001 6.069452 5.704603 7.559277 4.025674 5.184748 2.998518 3.717446 6.181660 2.805009 2.115514 1.085799 6.442399 6.973250 5.340865 5.852077 4.949267 6.666584 8.266476 7.947495 7.789241 4.325049 4.336630 2.722430 6.569670 5.946855 7.095294 2.740063 3.537581 3.587923 3.077223 1.850333 0.000000 C13H21NOSSi C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.29569999999984 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;4;3;1;2;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0Si0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.543,.7141,-.4186;-1.168,-2.0935,.0114;1.7851,.6337,1.742;1.9319,-.5219,-.2123;-1.0979,-.1979,-.0486;-.0889,.6941,.2594;-.192,-2.7088,1.4966;-.4964,-2.8377,-1.5851;-2.9767,-2.5845,.1878;-.4559,2.083,.2013;-1.7656,2.2534,-.1708;1.2869,.2743,.6692;.4845,3.2173,.504;-2.5115,3.5411,-.3624;3.2739,-1.035,.0036;4.3768,-.1634,-.5405;4.219,1.0173,-1.1324;-.536,-2.2296,2.4185;-.3305,-3.7903,1.6074;.8793,-2.5179,1.3946;-.9924,-2.4021,-2.4588;.5816,-2.691,-1.6988;-.6843,-3.9175,-1.5991;-3.0561,-3.6757,.2461;-3.4228,-2.1674,1.096;-3.5776,-2.2581,-.6673;.1286,4.1529,.0678;.5884,3.3675,1.5832;1.4849,3.02,.11;-2.4735,4.1515,.5449;-2.0758,4.1296,-1.1765;-3.5627,3.3698,-.6038;1.5095,-.6573,-1.1196;3.4181,-1.1746,1.0786;3.3367,-2.0287,-.4518;5.3748,-.5784,-.412;5.0719,1.5825,-1.4928;3.2387,1.4628,-1.2723; 0.4264932 0.3336908 0.2156046 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. One-electron integral symmetry used in STVInt NBasis= 516 RedAO= T EigKep= 1.77D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 8.17D-07 NBFU= 514 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= 532 532 532 532 532 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1326.01536935497 -1326.01536935 1 1.321948018168e+03 -6.141655456206e+03 1.983144092548e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246145698 LenY= 4245861076 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. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11731 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 3.18D-14 1.00D-09 XBig12= 2.28D+02 6.98D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 3.18D-14 1.00D-09 XBig12= 5.11D+01 1.59D+00. 114 vectors produced by pass 2 Test12= 3.18D-14 1.00D-09 XBig12= 5.73D-01 7.68D-02. 114 vectors produced by pass 3 Test12= 3.18D-14 1.00D-09 XBig12= 1.64D-03 2.77D-03. 114 vectors produced by pass 4 Test12= 3.18D-14 1.00D-09 XBig12= 2.99D-06 1.07D-04. 90 vectors produced by pass 5 Test12= 3.18D-14 1.00D-09 XBig12= 3.99D-09 4.37D-06. 26 vectors produced by pass 6 Test12= 3.18D-14 1.00D-09 XBig12= 4.99D-12 2.41D-07. 3 vectors produced by pass 7 Test12= 3.18D-14 1.00D-09 XBig12= 7.48D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 689 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 283.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.745 -7.693 317.937 16.024 -0.623 230.139 326.468 -6.638 340.336 24.452 2.056 263.960 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT60377.700S 2022-06-17T18:49:09.000 -88.87179 -66.08562 -19.09854 -14.34421 -10.28273 -10.21035 -10.20166 -10.18739 -10.18596 -10.18049 -10.17858 -10.17017 -10.16226 -10.16075 -10.14174 -10.14034 -10.13917 -7.95799 -5.92084 -5.91697 -5.91420 -5.25799 -3.61693 -3.61575 -3.61553 -1.04657 -0.93427 -0.88301 -0.79238 -0.76865 -0.76264 -0.71354 -0.71280 -0.68530 -0.67641 -0.67481 -0.65434 -0.60880 -0.57576 -0.56061 -0.52770 -0.50527 -0.48766 -0.47303 -0.46338 -0.44308 -0.43375 -0.42502 -0.42018 -0.41113 -0.40816 -0.40633 -0.40499 -0.40150 -0.39943 -0.39158 -0.38787 -0.38399 -0.37947 -0.37740 -0.36685 -0.35732 -0.35637 -0.33565 -0.31662 -0.30383 -0.30187 -0.27782 -0.27143 -0.26441 -0.24680 -0.22707 -0.03415 -0.00428 -0.00166 0.00158 0.00834 0.01334 0.01986 0.02325 0.02777 0.03408 0.03591 0.04119 0.04580 0.04963 0.05501 0.05672 0.05841 0.06273 0.06686 0.06974 0.07351 0.07633 0.07893 0.08175 0.08459 0.09045 0.09172 0.09663 0.09897 0.10264 0.10357 0.10665 0.10908 0.11255 0.11735 0.12019 0.12487 0.12930 0.13607 0.13694 0.14020 0.14126 0.14431 0.14943 0.15129 0.15390 0.15528 0.16454 0.16935 0.17211 0.17417 0.17620 0.17639 0.18094 0.18297 0.18777 0.18944 0.19329 0.19587 0.19749 0.20175 0.20439 0.20802 0.20971 0.21162 0.21523 0.21750 0.22057 0.22543 0.22726 0.23272 0.23459 0.23590 0.24108 0.24371 0.25217 0.25639 0.26063 0.26325 0.27174 0.27557 0.28017 0.28387 0.28518 0.29214 0.30236 0.30777 0.31171 0.31269 0.31891 0.32074 0.32370 0.32885 0.33252 0.33829 0.34172 0.34676 0.34891 0.35616 0.36235 0.37330 0.37404 0.37857 0.39284 0.39535 0.40433 0.41106 0.41446 0.42830 0.42995 0.43629 0.43989 0.45227 0.47143 0.47253 0.48586 0.49203 0.49586 0.50532 0.50704 0.51379 0.52535 0.53565 0.54171 0.54802 0.55834 0.56166 0.56422 0.57654 0.57771 0.58624 0.58992 0.59297 0.59845 0.60299 0.61243 0.61661 0.62118 0.63128 0.63421 0.63869 0.64630 0.65245 0.65555 0.66482 0.66808 0.67442 0.68044 0.68264 0.68629 0.69371 0.69599 0.70003 0.70275 0.71047 0.72594 0.72831 0.73376 0.73950 0.74148 0.74427 0.75594 0.75701 0.76176 0.76885 0.77630 0.78340 0.79431 0.79746 0.80441 0.80880 0.81631 0.82355 0.83370 0.83691 0.84548 0.84850 0.86572 0.86828 0.87999 0.88639 0.90333 0.91543 0.92939 0.93559 0.94144 0.94623 0.95373 0.97446 0.97732 0.99752 1.00482 1.02257 1.02625 1.03738 1.05303 1.07715 1.07829 1.09866 1.10431 1.10711 1.12057 1.12398 1.13529 1.14162 1.16735 1.18159 1.19330 1.20408 1.21401 1.22654 1.24258 1.25148 1.25964 1.27132 1.27612 1.31490 1.32935 1.33467 1.35611 1.37909 1.38917 1.40246 1.42308 1.43978 1.44558 1.44870 1.46588 1.47177 1.47477 1.48723 1.49501 1.50035 1.50834 1.52032 1.53143 1.54658 1.55528 1.56315 1.56397 1.57214 1.58855 1.59037 1.59611 1.59794 1.60007 1.60700 1.61305 1.61926 1.62507 1.63143 1.63391 1.64526 1.64934 1.66740 1.66957 1.67466 1.69056 1.70048 1.70384 1.71511 1.72277 1.72736 1.73383 1.74768 1.74947 1.76237 1.77843 1.79160 1.80149 1.81005 1.81279 1.82106 1.82465 1.83479 1.84725 1.85693 1.86908 1.88259 1.88687 1.90700 1.92102 1.93262 1.95032 1.96115 1.97830 2.00322 2.00619 2.03544 2.04981 2.06078 2.07093 2.08331 2.08828 2.09623 2.10989 2.11621 2.12545 2.12924 2.14847 2.15582 2.17230 2.18766 2.19883 2.20934 2.21412 2.23167 2.23832 2.25645 2.26280 2.27103 2.28450 2.29427 2.31511 2.33047 2.33948 2.38373 2.40403 2.41012 2.41997 2.45099 2.46276 2.46925 2.47870 2.48421 2.49533 2.49868 2.51820 2.52790 2.53550 2.54773 2.55588 2.55728 2.56025 2.56578 2.56888 2.58515 2.58663 2.59846 2.60651 2.60927 2.61333 2.62359 2.63398 2.65269 2.67064 2.68450 2.69348 2.70300 2.70563 2.71246 2.72680 2.73128 2.75411 2.78207 2.78645 2.80044 2.80514 2.82916 2.86634 2.87951 2.88818 2.90455 2.92788 2.95091 2.96495 2.96998 2.98831 2.99572 3.00423 3.00732 3.02353 3.04510 3.08482 3.13160 3.14142 3.17296 3.18158 3.20636 3.22537 3.24864 3.28061 3.31144 3.32742 3.35839 3.37107 3.41902 3.46706 3.53501 3.55654 3.59222 3.66564 3.74801 3.75152 3.76216 3.78694 3.79044 3.79548 3.80062 3.80514 3.81025 3.81474 3.84713 3.86192 3.93082 3.95933 3.98989 4.04464 4.13372 4.28091 4.36064 4.41091 4.85946 4.99578 5.17143 5.26589 5.79288 5.88951 8.04171 11.54376 11.58008 11.59038 17.32652 17.52762 17.54672 23.51021 23.77492 23.77905 23.89493 23.90277 23.95826 23.96851 23.97386 23.97914 24.00265 24.08255 24.12019 24.27817 35.62093 50.04155 141.34404 189.22197 1-A. 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 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S Si O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.533342 1.314355 -0.402469 -0.078213 -0.353600 0.757639 -0.864178 -0.861637 -0.843702 0.525491 0.300177 -1.168834 -0.774227 -0.208292 -0.230013 -0.096326 -0.370100 0.194681 0.182286 0.193016 0.189385 0.179534 0.180909 0.178298 0.191238 0.184524 0.158878 0.189147 0.170037 0.182420 0.182478 0.160071 0.320545 0.189491 0.183858 0.163724 0.159219 0.153532 -0.00000 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 17 S Si O N C C C C C C C C C C C C C -0.533342 1.314355 -0.402469 0.242332 -0.353600 0.757639 -0.294195 -0.311809 -0.289642 0.525491 0.300177 -1.168834 -0.256166 0.316677 0.143337 0.067399 -0.057350 0.00000 -1.28533397e-01 -6.48636120e-01 -1.65885347e+00 3.02745323e+02 -7.69303837e+00 3.17936917e+02 1.60244752e+01 -6.23494468e-01 2.30138922e+02 -14.9896 -3.7797 -0.0023 -0.0019 0.0001 13.1790 16.6001 34.1410 41.4319 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 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 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|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 16.2237 34.0173 41.3582 58.3362 66.3603 74.0201 77.4238 82.9394 103.7802 137.3428 145.1959 150.5935 158.5244 173.0684 185.1312 189.4301 209.4891 221.1825 227.0371 255.4863 281.1467 286.6291 308.4076 322.6477 345.2612 354.6286 414.5242 455.1669 530.9148 541.2295 550.9207 563.1004 614.4460 621.9423 654.1478 693.6887 699.0248 710.8561 719.1345 743.0828 780.8304 786.8467 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(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)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1326.0153694 2.405E-9 2.918E-6 0.3105524 0.3329433 -1325.6824261 -1325.6814819 -1325.7578934 1.0351152,7.1583255,-8.1934406,-7.8989058,6.3163197,2.5784415 C01 [X(C13H21N1O1S1Si1)] 0.2468976 0.6962802 -1.6258167 -0.4621235 -0.1784534 0.0719445 0.0017956 -0.0239604 0.0127771 0.1151489 0.0347282 0.0577079 1.7888161 0.0282726 0.0179656 0.042718 2.6645661 -0.0227214 0.0209955 0.0302079 1.7717815 -1.2221483 -0.2199185 0.5459093 -0.0536037 -0.7639614 0.4135059 0.2150675 0.4932733 -1.5165453 -1.1196135 0.1536037 -0.4413705 0.27663 -0.8786572 0.4492957 -0.3827481 0.2859064 -0.9408636 0.1710018 -0.0096312 -0.0961893 0.0553091 -1.1916085 0.006841 -0.2192978 -0.00079 -0.4811103 -0.5943593 0.0676818 0.0956281 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AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;4;3;1;2;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0Si0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6294,-.3991,-.144;.9169,2.2349,.1513;-1.9012,-.831,1.4976;-1.9474,.3465,-.4486;1.0607,.3445,.0641;.1261,-.657,.2433;-.2844,2.7083,1.5187;.3561,2.9392,-1.5049;2.629,2.9122,.5425;.6462,-1.997,.2141;2.0007,-2.018,-.0044;-1.3252,-.3961,.494;-.1937,-3.232,.3934;2.8993,-3.2139,-.1208;-3.3531,.7082,-.3854;-4.2848,-.2636,-1.0633;-3.9325,-1.4069,-1.6448;.0015,2.2478,2.4695;-.2781,3.7956,1.656;-1.3097,2.4064,1.2905;.9936,2.5791,-2.3193;-.6793,2.6808,-1.7452;.4258,4.0329,-1.4859;2.5821,4.004,.6209;3.0106,2.5246,1.4922;3.3561,2.6714,-.2399;.3096,-4.114,-.0077;-.4039,-3.4169,1.4516;-1.1578,-3.1338,-.1125;2.8239,-3.8454,.7696;2.6266,-3.8269,-.9861;3.9464,-2.9258,-.2362;-1.4408,.5469,-1.2989;-3.6341,.8071,.6668;-3.4709,1.6997,-.8349;-5.3301,.0393,-1.0479;-4.6719,-2.0517,-2.108;-2.9001,-1.7417,-1.674; Gaussian 16 17-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C13H21NOSSi)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.29569999999984 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C4-C8/silthiofam/octan #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction silthiofam CONF18 octanol Redundant internal coordinates found in file. (old form). 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 32 28 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 27.9769284 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.2500000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 533 A 516 A 516 808 533 72 72 1510.5851166036 38 38 38 1.00e+00 60 F 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=131 Grimme-D3 -0.0392155582 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.155636 0.000000 4.838116 4.376512 0.000000 4.647053 3.482772 2.275201 0.000000 1.748407 1.897835 3.494273 3.051489 0.000000 2.546145 2.999488 2.390311 2.405176 1.381585 0.000000 4.572861 1.880670 3.891212 3.494849 3.084280 3.622272 0.000000 4.261958 1.885123 5.322169 3.625454 3.112997 4.005225 3.099358 0.000000 3.381728 1.882349 5.953702 5.339312 3.046488 4.369590 3.079376 3.059244 0.000000 2.571851 4.241011 3.081547 3.557762 2.382679 1.437676 4.970720 5.235019 5.304660 0.000000 1.742241 4.391605 4.346246 4.623372 2.543591 2.329783 5.466251 5.434178 5.000047 1.372215 0.000000 4.005669 3.473649 1.236249 1.351658 2.534939 1.495694 3.430853 4.236332 5.155835 2.554892 3.733708 0.000000 4.035248 5.583760 3.146312 4.073046 3.804379 2.599060 6.046611 6.479903 6.763144 1.504202 2.539160 3.054914 0.000000 2.827802 5.804652 5.598434 6.022843 4.009650 3.789626 6.920788 6.800362 6.167825 2.582595 1.500430 5.115140 3.135523 0.000000 6.088900 4.566361 2.832536 1.452937 4.451589 3.789988 4.128339 4.470920 6.442408 4.865404 6.020068 2.470906 5.110148 7.385572 0.000000 6.976341 5.897056 3.544319 2.492752 5.496908 4.617139 5.612713 5.656069 7.775950 5.380646 6.611151 3.346964 5.260288 7.823363 1.507328 0.000000 6.806338 6.324962 3.785905 2.906228 5.560636 4.538662 6.344421 6.107389 8.154292 4.976803 6.186109 3.520568 4.632962 7.229287 2.528927 1.330170 0.000000 4.554394 2.492388 3.747559 3.991054 3.245052 3.661947 1.094454 4.049688 3.325420 4.849833 5.321121 3.557134 5.863128 6.703560 4.666323 6.095966 6.764712 0.000000 5.411955 2.475419 4.905689 4.371764 4.029456 4.688847 1.095964 3.335707 3.235959 6.040519 6.461284 4.474077 7.140611 7.898534 4.812008 6.318704 7.163554 1.770815 0.000000 5.044327 2.506925 3.297573 2.770263 3.372596 3.541597 1.092912 3.297446 4.040884 4.937030 5.675499 2.913564 5.817360 7.162135 3.141362 4.639053 5.480568 1.770464 1.768545 0.000000 4.034583 2.495657 5.880284 4.139224 3.267821 4.218038 4.047232 1.095048 3.312946 5.242140 5.244709 4.705630 6.522055 6.482688 5.112141 6.125345 6.372551 4.901680 4.347347 4.285469 0.000000 4.795507 2.518598 4.933704 2.955972 3.429191 3.967776 3.287813 1.093911 4.028937 5.241877 5.682550 3.859776 6.306311 7.084692 3.590144 4.704644 5.225128 4.291222 3.601629 3.112536 1.771569 0.000000 5.128304 2.480837 6.162331 4.505273 4.050914 5.007518 3.359562 1.096095 3.197636 6.268858 6.425647 5.157700 7.529535 7.778096 5.152181 6.389707 6.972180 4.360263 3.228473 3.655915 1.769263 1.765455 0.000000 4.469376 2.474547 6.651814 5.919240 4.002062 5.282055 3.271376 3.256982 1.095693 6.318686 6.082274 5.885930 7.753479 7.262908 6.863094 8.258560 8.766509 3.627847 3.048840 4.259917 3.632935 4.241007 3.014794 0.000000 3.372055 2.503148 5.948619 5.752599 3.254853 4.472475 3.300256 4.025080 1.094416 5.260113 4.888233 5.322219 6.679270 5.961929 6.879100 8.217553 8.573486 3.175916 3.529575 4.326645 4.312662 4.911298 4.222045 1.769666 0.000000 3.156858 2.508702 6.551759 5.794444 3.282617 4.663159 4.043213 3.266785 1.094928 5.417020 4.887059 5.644708 6.917519 5.904258 6.992084 8.226544 8.469374 4.332883 4.250355 4.917539 3.148621 4.307035 3.463068 1.765201 1.772370 0.000000 4.381778 6.379860 4.234589 5.018408 4.521940 3.470947 7.016212 7.210508 7.419536 2.155044 2.693149 4.092329 1.091908 2.744005 6.067305 6.086768 5.291920 6.834081 8.104068 6.842790 7.114019 7.082755 8.280743 8.453526 7.322306 7.441579 0.000000 4.566582 5.947946 2.988421 4.489571 4.268347 3.059090 6.126768 7.051162 7.076884 2.156429 3.139926 3.300170 1.094618 3.664026 5.393434 5.597292 5.106795 5.769720 7.216545 5.895567 7.219782 6.890340 8.050915 8.042201 6.852882 7.353022 1.767719 0.000000 4.671361 5.761644 2.906544 3.584534 4.129379 2.812345 6.128142 6.411857 7.163972 2.157133 3.351522 2.809071 1.093185 4.057902 4.433416 4.349777 3.609651 6.080517 7.205456 5.717141 6.491203 6.058339 7.466963 8.091554 7.208874 7.354718 1.767765 1.759249 0.000000 3.570606 6.402271 5.651810 6.466925 4.600217 4.209646 7.292056 7.569304 6.764180 2.909923 2.148506 5.402653 3.102219 1.094181 7.760501 8.168421 7.577962 6.926968 8.294177 7.512886 7.359776 7.822246 8.538508 7.854571 6.413544 6.615994 2.645405 3.326804 4.139846 0.000000 3.529705 6.400204 5.970351 6.215097 4.577765 4.220448 7.580077 7.155745 6.910284 2.951478 2.151201 5.438539 3.195470 1.094970 7.528974 7.776302 7.022291 7.465581 8.574446 7.715701 6.744030 7.338607 8.177429 7.994272 6.828701 6.581603 2.531395 3.910828 3.945240 1.766879 0.000000 2.850814 5.996762 6.448897 6.744584 4.371762 4.469004 7.261049 6.992727 6.035217 3.457862 2.159501 5.892536 4.198841 1.092075 8.155452 8.690471 8.146697 7.046227 8.161141 7.641337 6.585074 7.423472 7.898123 7.114687 5.793946 5.628284 3.832757 4.692004 5.109878 1.765552 1.765286 0.000000 4.335303 3.242095 3.151417 1.009878 2.855964 2.506547 3.734739 2.999081 5.054596 3.621618 4.483128 2.029054 4.324218 5.862457 2.125480 2.966631 3.185199 4.378892 4.542893 3.190656 3.331254 2.309197 3.958726 5.641035 5.613992 5.352136 5.143430 4.934793 3.877502 6.462092 5.980929 6.496970 0.000000 6.429899 4.797477 2.525259 2.073961 4.755938 4.057359 3.944771 5.018376 6.608620 5.137008 6.339018 2.609360 5.312745 7.712004 1.093497 2.136092 3.214665 4.306229 4.601435 2.889626 5.785500 4.249569 5.614514 6.990292 6.912593 7.291176 6.342340 5.375170 4.719136 7.960061 7.962577 8.497885 2.956753 0.000000 6.488077 4.528944 3.782741 2.073977 4.814582 4.433336 4.087852 4.078134 6.369948 5.631693 6.667023 3.280566 6.047281 8.076695 1.094939 2.137536 3.243399 4.824642 4.559782 3.112477 4.786227 3.095779 4.588225 6.638369 6.935835 6.921413 6.983914 6.388561 5.406909 8.540876 8.230742 8.761806 2.380233 1.754510 0.000000 8.022616 6.729289 4.358301 3.449132 6.494056 5.649956 6.258616 6.399319 8.609907 6.438585 7.685219 4.313515 6.257913 8.897585 2.189697 1.088406 2.097866 6.758397 6.851572 5.218717 6.932235 5.393806 7.019330 9.005938 9.066232 9.112142 7.080857 6.516168 5.324666 9.213171 8.846510 9.772627 3.930328 2.530973 2.501774 0.000000 7.739258 7.396833 4.708228 3.990969 6.582011 5.522130 7.420282 7.110062 9.217811 5.803198 6.996423 4.551002 5.263504 7.913489 3.510474 2.106748 1.084867 7.828152 8.225820 6.536719 7.320251 6.202241 7.962108 9.835573 9.639733 9.499774 5.786163 5.722795 4.183542 8.227102 7.594594 8.862410 4.224561 4.116879 4.139521 2.435019 0.000000 5.892193 5.806410 3.447666 2.601927 4.802253 3.743001 6.069452 5.704603 7.559277 4.025674 5.184748 2.998518 3.717446 6.181660 2.805009 2.115514 1.085799 6.442399 6.973250 5.340865 5.852077 4.949267 6.666584 8.266476 7.947495 7.789241 4.325049 4.336630 2.722430 6.569670 5.946855 7.095294 2.740063 3.537581 3.587923 3.077223 1.850333 0.000000 C13H21NOSSi C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.29569999999984 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;4;3;1;2;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0Si0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.543,.7141,-.4186;-1.168,-2.0935,.0114;1.7851,.6337,1.742;1.9319,-.5219,-.2123;-1.0979,-.1979,-.0486;-.0889,.6941,.2594;-.192,-2.7088,1.4966;-.4964,-2.8377,-1.5851;-2.9767,-2.5845,.1878;-.4559,2.083,.2013;-1.7656,2.2534,-.1708;1.2869,.2743,.6692;.4845,3.2173,.504;-2.5115,3.5411,-.3624;3.2739,-1.035,.0036;4.3768,-.1634,-.5405;4.219,1.0173,-1.1324;-.536,-2.2296,2.4185;-.3305,-3.7903,1.6074;.8793,-2.5179,1.3946;-.9924,-2.4021,-2.4588;.5816,-2.691,-1.6988;-.6843,-3.9175,-1.5991;-3.0561,-3.6757,.2461;-3.4228,-2.1674,1.096;-3.5776,-2.2581,-.6673;.1286,4.1529,.0678;.5884,3.3675,1.5832;1.4849,3.02,.11;-2.4735,4.1515,.5449;-2.0758,4.1296,-1.1765;-3.5627,3.3698,-.6038;1.5095,-.6573,-1.1196;3.4181,-1.1746,1.0786;3.3367,-2.0287,-.4518;5.3748,-.5784,-.412;5.0719,1.5825,-1.4928;3.2387,1.4628,-1.2723; 0.4264932 0.3336908 0.2156046 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. One-electron integral symmetry used in STVInt NBasis= 516 RedAO= T EigKep= 1.77D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 8.17D-07 NBFU= 514 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= 532 532 532 532 532 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1326.01536935492 -1326.01536935 1 1.321948017473e+03 -6.141655456152e+03 1.983144093189e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246145698 LenY= 4245861076 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. PT675S 2022-06-17T18:49:41.000 -88.87179 -66.08562 -19.09854 -14.34421 -10.28273 -10.21035 -10.20166 -10.18739 -10.18596 -10.18049 -10.17858 -10.17017 -10.16226 -10.16075 -10.14174 -10.14034 -10.13917 -7.95799 -5.92084 -5.91697 -5.91420 -5.25799 -3.61693 -3.61575 -3.61553 -1.04657 -0.93427 -0.88301 -0.79238 -0.76865 -0.76264 -0.71354 -0.71280 -0.68530 -0.67641 -0.67481 -0.65434 -0.60880 -0.57576 -0.56061 -0.52770 -0.50527 -0.48766 -0.47303 -0.46338 -0.44308 -0.43375 -0.42502 -0.42018 -0.41113 -0.40816 -0.40633 -0.40499 -0.40150 -0.39943 -0.39158 -0.38787 -0.38399 -0.37947 -0.37740 -0.36685 -0.35732 -0.35637 -0.33565 -0.31662 -0.30383 -0.30187 -0.27782 -0.27143 -0.26441 -0.24680 -0.22707 -0.03415 -0.00428 -0.00166 0.00158 0.00834 0.01334 0.01986 0.02325 0.02777 0.03408 0.03591 0.04119 0.04580 0.04963 0.05501 0.05672 0.05841 0.06273 0.06686 0.06974 0.07351 0.07633 0.07893 0.08175 0.08459 0.09045 0.09172 0.09663 0.09897 0.10264 0.10357 0.10665 0.10908 0.11255 0.11735 0.12019 0.12487 0.12930 0.13607 0.13694 0.14020 0.14126 0.14431 0.14943 0.15129 0.15390 0.15528 0.16454 0.16935 0.17211 0.17417 0.17620 0.17639 0.18094 0.18297 0.18777 0.18944 0.19329 0.19587 0.19749 0.20175 0.20439 0.20802 0.20971 0.21162 0.21523 0.21750 0.22057 0.22543 0.22726 0.23272 0.23459 0.23590 0.24108 0.24371 0.25217 0.25639 0.26063 0.26325 0.27174 0.27557 0.28017 0.28387 0.28518 0.29214 0.30236 0.30777 0.31171 0.31269 0.31891 0.32074 0.32370 0.32885 0.33252 0.33829 0.34172 0.34676 0.34891 0.35616 0.36235 0.37330 0.37404 0.37857 0.39284 0.39535 0.40433 0.41106 0.41446 0.42830 0.42995 0.43629 0.43989 0.45227 0.47143 0.47253 0.48586 0.49203 0.49586 0.50532 0.50704 0.51379 0.52535 0.53565 0.54171 0.54802 0.55834 0.56166 0.56422 0.57654 0.57771 0.58624 0.58992 0.59297 0.59845 0.60299 0.61243 0.61661 0.62118 0.63128 0.63421 0.63869 0.64630 0.65245 0.65555 0.66482 0.66808 0.67442 0.68044 0.68264 0.68629 0.69371 0.69599 0.70003 0.70275 0.71047 0.72594 0.72831 0.73376 0.73950 0.74148 0.74427 0.75594 0.75701 0.76176 0.76885 0.77630 0.78340 0.79431 0.79746 0.80441 0.80880 0.81631 0.82355 0.83370 0.83691 0.84548 0.84850 0.86572 0.86828 0.87999 0.88639 0.90333 0.91543 0.92939 0.93559 0.94144 0.94623 0.95373 0.97446 0.97732 0.99752 1.00482 1.02257 1.02625 1.03738 1.05303 1.07715 1.07829 1.09866 1.10431 1.10711 1.12057 1.12398 1.13529 1.14162 1.16735 1.18159 1.19330 1.20408 1.21401 1.22654 1.24258 1.25148 1.25964 1.27132 1.27612 1.31490 1.32935 1.33467 1.35611 1.37909 1.38917 1.40246 1.42308 1.43978 1.44558 1.44870 1.46588 1.47177 1.47477 1.48723 1.49501 1.50035 1.50834 1.52032 1.53143 1.54658 1.55528 1.56315 1.56397 1.57214 1.58855 1.59037 1.59611 1.59794 1.60007 1.60700 1.61305 1.61926 1.62507 1.63143 1.63391 1.64526 1.64934 1.66740 1.66957 1.67466 1.69056 1.70048 1.70384 1.71511 1.72277 1.72736 1.73383 1.74768 1.74947 1.76237 1.77843 1.79160 1.80149 1.81005 1.81279 1.82106 1.82465 1.83479 1.84725 1.85693 1.86908 1.88259 1.88687 1.90700 1.92102 1.93262 1.95032 1.96115 1.97830 2.00322 2.00619 2.03544 2.04981 2.06078 2.07093 2.08331 2.08828 2.09623 2.10989 2.11621 2.12545 2.12924 2.14847 2.15582 2.17230 2.18766 2.19883 2.20934 2.21412 2.23167 2.23832 2.25645 2.26280 2.27103 2.28450 2.29427 2.31511 2.33047 2.33948 2.38373 2.40403 2.41012 2.41997 2.45099 2.46276 2.46925 2.47870 2.48421 2.49533 2.49868 2.51820 2.52790 2.53550 2.54772 2.55588 2.55728 2.56025 2.56578 2.56888 2.58515 2.58663 2.59846 2.60651 2.60927 2.61333 2.62359 2.63398 2.65269 2.67064 2.68450 2.69348 2.70300 2.70563 2.71246 2.72680 2.73128 2.75411 2.78207 2.78645 2.80044 2.80514 2.82916 2.86634 2.87951 2.88818 2.90455 2.92788 2.95091 2.96495 2.96998 2.98831 2.99572 3.00423 3.00732 3.02353 3.04510 3.08482 3.13160 3.14142 3.17296 3.18158 3.20636 3.22537 3.24864 3.28061 3.31144 3.32742 3.35839 3.37107 3.41902 3.46706 3.53501 3.55654 3.59222 3.66564 3.74801 3.75152 3.76216 3.78694 3.79044 3.79548 3.80062 3.80514 3.81025 3.81474 3.84713 3.86192 3.93082 3.95933 3.98989 4.04464 4.13372 4.28091 4.36064 4.41091 4.85946 4.99578 5.17143 5.26589 5.79288 5.88951 8.04171 11.54376 11.58008 11.59038 17.32652 17.52762 17.54672 23.51021 23.77492 23.77905 23.89493 23.90277 23.95826 23.96851 23.97386 23.97914 24.00265 24.08255 24.12019 24.27817 35.62093 50.04155 141.34404 189.22197 1-A. 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 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S Si O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.533342 1.314355 -0.402468 -0.078213 -0.353599 0.757639 -0.864178 -0.861637 -0.843702 0.525490 0.300178 -1.168835 -0.774227 -0.208292 -0.230013 -0.096326 -0.370100 0.194681 0.182286 0.193016 0.189385 0.179534 0.180909 0.178298 0.191238 0.184524 0.158878 0.189147 0.170037 0.182420 0.182478 0.160071 0.320545 0.189491 0.183858 0.163724 0.159219 0.153532 -0.00000 -0.3267 -1.6487 -4.2164 4.5390 -115.2110 -104.4522 -129.3268 -9.0603 -7.4873 -3.3692 1.1190 11.8778 -12.9968 -9.0603 -7.4873 -3.3692 43.7369 24.6186 -8.3982 -12.8079 -9.8370 -16.4890 -16.2746 -2.8639 -3.7871 -7.2681 -3626.8338 -2866.9188 -710.3689 -130.7006 -17.7089 -57.1239 -8.6487 -8.7394 -8.9062 -1080.7533 -797.9243 -632.6061 -37.7716 -5.3140 -6.5204 (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)|(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)|(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)|(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)|(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)|(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)|(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)|(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) GINC-BELVIS16 APULGAR 2022-06-17T00:00:00.000 0 Wavefunction silthiofam CONF18 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1326.0153694 RMSD=3.951e-09 Dipole=0.2468988,0.6962817,-1.6258172 Quadrupole=1.0351206,7.1583199,-8.1934405,-7.8989038,6.31632,2.5784421 PG=C01 [X(C13H21N1O1S1Si1)] 0 2.6293509304 -0.3991462921 -0.1440000967 0 0.9168557284 2.2348946204 0.1513403326 0 -1.9011929998 -0.8310327592 1.4976498833 0 -1.9473666793 0.3465021721 -0.4485819642 0 1.0607383055 0.3445322593 0.06413974 0 0.1260770172 -0.6570163104 0.2432655974 0 -0.2844075245 2.7083299013 1.5187269858 0 0.356107694 2.9391969138 -1.5049236713 0 2.6290217116 2.91215995 0.5425394339 0 0.6461719545 -1.9970033331 0.2141493034 0 2.0007124177 -2.0180107232 -0.0043724782 0 -1.3251850995 -0.3960914444 0.4939802999 0 -0.1936950953 -3.2319550736 0.3934306618 0 2.8993285709 -3.2139350823 -0.1207551901 0 -3.353137878 0.7082205603 -0.3853837452 0 -4.2848249789 -0.2635894559 -1.0633077642 0 -3.9325286752 -1.4068623066 -1.6448285227 0 0.0015127635 2.2478261286 2.4695247238 0 -0.2780642069 3.7956478046 1.6559714969 0 -1.3097022449 2.4064376791 1.2904998518 0 0.9935517961 2.5791463884 -2.3192694578 0 -0.6793305906 2.6807532617 -1.7451651406 0 0.4257875166 4.0329095491 -1.4858973934 0 2.5821023099 4.0040418567 0.6208665245 0 3.0106225192 2.5245757624 1.4922261106 0 3.3561043899 2.6714207203 -0.2399323738 0 0.3096062116 -4.1140071275 -0.0077363331 0 -0.4039265176 -3.4169051409 1.4516296033 0 -1.1577733646 -3.1337963272 -0.1125061757 0 2.8239064322 -3.8453966917 0.7696374745 0 2.6265802199 -3.8269284012 -0.9860913694 0 3.9463726799 -2.9258244238 -0.2361610675 0 -1.4407900113 0.5468739204 -1.2989253744 0 -3.6341350917 0.8070949611 0.6667571701 0 -3.4708769171 1.6996676082 -0.8348970991 0 -5.3301154571 0.0393240387 -1.0478870848 0 -4.6718822234 -2.0516532985 -2.1080092915 0 -2.9000731197 -1.7417436469 -1.6739811452 Gaussian 16 17-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C13H21NOSSi)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.29569999999984 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;4;3;1;2;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0Si0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6294,-.3991,-.144;.9169,2.2349,.1513;-1.9012,-.831,1.4976;-1.9474,.3465,-.4486;1.0607,.3445,.0641;.1261,-.657,.2433;-.2844,2.7083,1.5187;.3561,2.9392,-1.5049;2.629,2.9122,.5425;.6462,-1.997,.2141;2.0007,-2.018,-.0044;-1.3252,-.3961,.494;-.1937,-3.232,.3934;2.8993,-3.2139,-.1208;-3.3531,.7082,-.3854;-4.2848,-.2636,-1.0633;-3.9325,-1.4069,-1.6448;.0015,2.2478,2.4695;-.2781,3.7956,1.656;-1.3097,2.4064,1.2905;.9936,2.5791,-2.3193;-.6793,2.6808,-1.7452;.4258,4.0329,-1.4859;2.5821,4.004,.6209;3.0106,2.5246,1.4922;3.3561,2.6714,-.2399;.3096,-4.114,-.0077;-.4039,-3.4169,1.4516;-1.1578,-3.1338,-.1125;2.8239,-3.8454,.7696;2.6266,-3.8269,-.9861;3.9464,-2.9258,-.2362;-1.4408,.5469,-1.2989;-3.6341,.8071,.6668;-3.4709,1.6997,-.8349;-5.3301,.0393,-1.0479;-4.6719,-2.0517,-2.108;-2.9001,-1.7417,-1.674; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C4-C8/silthiofam/octan #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum silthiofam CONF18 octanol Redundant internal coordinates found in file. (old form). 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 32 28 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 27.9769284 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.2500000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 533 A 516 A 516 808 533 72 72 1510.5851166036 38 38 38 1.00e+00 60 F 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=131 Grimme-D3 -0.0392155582 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.155636 0.000000 4.838116 4.376512 0.000000 4.647053 3.482772 2.275201 0.000000 1.748407 1.897835 3.494273 3.051489 0.000000 2.546145 2.999488 2.390311 2.405176 1.381585 0.000000 4.572861 1.880670 3.891212 3.494849 3.084280 3.622272 0.000000 4.261958 1.885123 5.322169 3.625454 3.112997 4.005225 3.099358 0.000000 3.381728 1.882349 5.953702 5.339312 3.046488 4.369590 3.079376 3.059244 0.000000 2.571851 4.241011 3.081547 3.557762 2.382679 1.437676 4.970720 5.235019 5.304660 0.000000 1.742241 4.391605 4.346246 4.623372 2.543591 2.329783 5.466251 5.434178 5.000047 1.372215 0.000000 4.005669 3.473649 1.236249 1.351658 2.534939 1.495694 3.430853 4.236332 5.155835 2.554892 3.733708 0.000000 4.035248 5.583760 3.146312 4.073046 3.804379 2.599060 6.046611 6.479903 6.763144 1.504202 2.539160 3.054914 0.000000 2.827802 5.804652 5.598434 6.022843 4.009650 3.789626 6.920788 6.800362 6.167825 2.582595 1.500430 5.115140 3.135523 0.000000 6.088900 4.566361 2.832536 1.452937 4.451589 3.789988 4.128339 4.470920 6.442408 4.865404 6.020068 2.470906 5.110148 7.385572 0.000000 6.976341 5.897056 3.544319 2.492752 5.496908 4.617139 5.612713 5.656069 7.775950 5.380646 6.611151 3.346964 5.260288 7.823363 1.507328 0.000000 6.806338 6.324962 3.785905 2.906228 5.560636 4.538662 6.344421 6.107389 8.154292 4.976803 6.186109 3.520568 4.632962 7.229287 2.528927 1.330170 0.000000 4.554394 2.492388 3.747559 3.991054 3.245052 3.661947 1.094454 4.049688 3.325420 4.849833 5.321121 3.557134 5.863128 6.703560 4.666323 6.095966 6.764712 0.000000 5.411955 2.475419 4.905689 4.371764 4.029456 4.688847 1.095964 3.335707 3.235959 6.040519 6.461284 4.474077 7.140611 7.898534 4.812008 6.318704 7.163554 1.770815 0.000000 5.044327 2.506925 3.297573 2.770263 3.372596 3.541597 1.092912 3.297446 4.040884 4.937030 5.675499 2.913564 5.817360 7.162135 3.141362 4.639053 5.480568 1.770464 1.768545 0.000000 4.034583 2.495657 5.880284 4.139224 3.267821 4.218038 4.047232 1.095048 3.312946 5.242140 5.244709 4.705630 6.522055 6.482688 5.112141 6.125345 6.372551 4.901680 4.347347 4.285469 0.000000 4.795507 2.518598 4.933704 2.955972 3.429191 3.967776 3.287813 1.093911 4.028937 5.241877 5.682550 3.859776 6.306311 7.084692 3.590144 4.704644 5.225128 4.291222 3.601629 3.112536 1.771569 0.000000 5.128304 2.480837 6.162331 4.505273 4.050914 5.007518 3.359562 1.096095 3.197636 6.268858 6.425647 5.157700 7.529535 7.778096 5.152181 6.389707 6.972180 4.360263 3.228473 3.655915 1.769263 1.765455 0.000000 4.469376 2.474547 6.651814 5.919240 4.002062 5.282055 3.271376 3.256982 1.095693 6.318686 6.082274 5.885930 7.753479 7.262908 6.863094 8.258560 8.766509 3.627847 3.048840 4.259917 3.632935 4.241007 3.014794 0.000000 3.372055 2.503148 5.948619 5.752599 3.254853 4.472475 3.300256 4.025080 1.094416 5.260113 4.888233 5.322219 6.679270 5.961929 6.879100 8.217553 8.573486 3.175916 3.529575 4.326645 4.312662 4.911298 4.222045 1.769666 0.000000 3.156858 2.508702 6.551759 5.794444 3.282617 4.663159 4.043213 3.266785 1.094928 5.417020 4.887059 5.644708 6.917519 5.904258 6.992084 8.226544 8.469374 4.332883 4.250355 4.917539 3.148621 4.307035 3.463068 1.765201 1.772370 0.000000 4.381778 6.379860 4.234589 5.018408 4.521940 3.470947 7.016212 7.210508 7.419536 2.155044 2.693149 4.092329 1.091908 2.744005 6.067305 6.086768 5.291920 6.834081 8.104068 6.842790 7.114019 7.082755 8.280743 8.453526 7.322306 7.441579 0.000000 4.566582 5.947946 2.988421 4.489571 4.268347 3.059090 6.126768 7.051162 7.076884 2.156429 3.139926 3.300170 1.094618 3.664026 5.393434 5.597292 5.106795 5.769720 7.216545 5.895567 7.219782 6.890340 8.050915 8.042201 6.852882 7.353022 1.767719 0.000000 4.671361 5.761644 2.906544 3.584534 4.129379 2.812345 6.128142 6.411857 7.163972 2.157133 3.351522 2.809071 1.093185 4.057902 4.433416 4.349777 3.609651 6.080517 7.205456 5.717141 6.491203 6.058339 7.466963 8.091554 7.208874 7.354718 1.767765 1.759249 0.000000 3.570606 6.402271 5.651810 6.466925 4.600217 4.209646 7.292056 7.569304 6.764180 2.909923 2.148506 5.402653 3.102219 1.094181 7.760501 8.168421 7.577962 6.926968 8.294177 7.512886 7.359776 7.822246 8.538508 7.854571 6.413544 6.615994 2.645405 3.326804 4.139846 0.000000 3.529705 6.400204 5.970351 6.215097 4.577765 4.220448 7.580077 7.155745 6.910284 2.951478 2.151201 5.438539 3.195470 1.094970 7.528974 7.776302 7.022291 7.465581 8.574446 7.715701 6.744030 7.338607 8.177429 7.994272 6.828701 6.581603 2.531395 3.910828 3.945240 1.766879 0.000000 2.850814 5.996762 6.448897 6.744584 4.371762 4.469004 7.261049 6.992727 6.035217 3.457862 2.159501 5.892536 4.198841 1.092075 8.155452 8.690471 8.146697 7.046227 8.161141 7.641337 6.585074 7.423472 7.898123 7.114687 5.793946 5.628284 3.832757 4.692004 5.109878 1.765552 1.765286 0.000000 4.335303 3.242095 3.151417 1.009878 2.855964 2.506547 3.734739 2.999081 5.054596 3.621618 4.483128 2.029054 4.324218 5.862457 2.125480 2.966631 3.185199 4.378892 4.542893 3.190656 3.331254 2.309197 3.958726 5.641035 5.613992 5.352136 5.143430 4.934793 3.877502 6.462092 5.980929 6.496970 0.000000 6.429899 4.797477 2.525259 2.073961 4.755938 4.057359 3.944771 5.018376 6.608620 5.137008 6.339018 2.609360 5.312745 7.712004 1.093497 2.136092 3.214665 4.306229 4.601435 2.889626 5.785500 4.249569 5.614514 6.990292 6.912593 7.291176 6.342340 5.375170 4.719136 7.960061 7.962577 8.497885 2.956753 0.000000 6.488077 4.528944 3.782741 2.073977 4.814582 4.433336 4.087852 4.078134 6.369948 5.631693 6.667023 3.280566 6.047281 8.076695 1.094939 2.137536 3.243399 4.824642 4.559782 3.112477 4.786227 3.095779 4.588225 6.638369 6.935835 6.921413 6.983914 6.388561 5.406909 8.540876 8.230742 8.761806 2.380233 1.754510 0.000000 8.022616 6.729289 4.358301 3.449132 6.494056 5.649956 6.258616 6.399319 8.609907 6.438585 7.685219 4.313515 6.257913 8.897585 2.189697 1.088406 2.097866 6.758397 6.851572 5.218717 6.932235 5.393806 7.019330 9.005938 9.066232 9.112142 7.080857 6.516168 5.324666 9.213171 8.846510 9.772627 3.930328 2.530973 2.501774 0.000000 7.739258 7.396833 4.708228 3.990969 6.582011 5.522130 7.420282 7.110062 9.217811 5.803198 6.996423 4.551002 5.263504 7.913489 3.510474 2.106748 1.084867 7.828152 8.225820 6.536719 7.320251 6.202241 7.962108 9.835573 9.639733 9.499774 5.786163 5.722795 4.183542 8.227102 7.594594 8.862410 4.224561 4.116879 4.139521 2.435019 0.000000 5.892193 5.806410 3.447666 2.601927 4.802253 3.743001 6.069452 5.704603 7.559277 4.025674 5.184748 2.998518 3.717446 6.181660 2.805009 2.115514 1.085799 6.442399 6.973250 5.340865 5.852077 4.949267 6.666584 8.266476 7.947495 7.789241 4.325049 4.336630 2.722430 6.569670 5.946855 7.095294 2.740063 3.537581 3.587923 3.077223 1.850333 0.000000 C13H21NOSSi C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.29569999999984 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;4;3;1;2;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0Si0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.543,.7141,-.4186;-1.168,-2.0935,.0114;1.7851,.6337,1.742;1.9319,-.5219,-.2123;-1.0979,-.1979,-.0486;-.0889,.6941,.2594;-.192,-2.7088,1.4966;-.4964,-2.8377,-1.5851;-2.9767,-2.5845,.1878;-.4559,2.083,.2013;-1.7656,2.2534,-.1708;1.2869,.2743,.6692;.4845,3.2173,.504;-2.5115,3.5411,-.3624;3.2739,-1.035,.0036;4.3768,-.1634,-.5405;4.219,1.0173,-1.1324;-.536,-2.2296,2.4185;-.3305,-3.7903,1.6074;.8793,-2.5179,1.3946;-.9924,-2.4021,-2.4588;.5816,-2.691,-1.6988;-.6843,-3.9175,-1.5991;-3.0561,-3.6757,.2461;-3.4228,-2.1674,1.096;-3.5776,-2.2581,-.6673;.1286,4.1529,.0678;.5884,3.3675,1.5832;1.4849,3.02,.11;-2.4735,4.1515,.5449;-2.0758,4.1296,-1.1765;-3.5627,3.3698,-.6038;1.5095,-.6573,-1.1196;3.4181,-1.1746,1.0786;3.3367,-2.0287,-.4518;5.3748,-.5784,-.412;5.0719,1.5825,-1.4928;3.2387,1.4628,-1.2723; 0.4264932 0.3336908 0.2156046 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. One-electron integral symmetry used in STVInt NBasis= 516 RedAO= T EigKep= 1.77D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 8.17D-07 NBFU= 514 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= 532 532 532 532 532 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1326.01536935493 -1326.01536935 1 1.321948017473e+03 -6.141655456152e+03 1.983144093189e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246145698 LenY= 4245861076 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. 1 Singlet-A 4.6586 266.14 0.1291 0.000 72 73 0.67284 72 75 0.11111 72 76 -0.10782 -1325.84416939 2 Singlet-A 5.0318 246.40 0.0939 0.000 68 73 -0.19230 69 73 -0.17444 71 73 0.60284 71 76 -0.10667 3 Singlet-A 5.3567 231.46 0.0345 0.000 72 74 0.31304 72 75 0.50456 72 76 -0.24099 72 77 0.22394 4 Singlet-A 5.4148 228.97 0.0466 0.000 68 73 -0.20310 69 73 -0.22441 70 73 -0.14914 71 73 -0.13802 72 73 0.11982 72 74 0.49362 72 75 -0.12407 72 76 0.21344 5 Singlet-A 5.4556 227.26 0.0851 0.000 68 73 0.24501 69 73 0.31751 70 73 0.26054 71 73 0.22772 72 74 0.30478 72 75 -0.15824 72 76 0.12682 72 77 -0.10955 72 80 0.14209 6 Singlet-A 5.6514 219.39 0.0313 0.000 68 73 -0.20959 69 73 -0.15497 70 73 0.60038 72 76 0.14867 72 77 0.13937 7 Singlet-A 5.6694 218.69 0.0198 0.000 68 73 0.10169 70 73 -0.15067 71 76 -0.10066 72 74 -0.15963 72 75 0.30377 72 76 0.54347 72 77 0.11336 8 Singlet-A 5.7050 217.33 0.0453 0.000 69 73 0.10664 71 75 0.31122 71 76 -0.25037 72 75 -0.27030 72 76 -0.10696 72 77 0.41887 72 80 -0.10889 9 Singlet-A 5.8216 212.97 0.0581 0.000 68 73 -0.15646 69 73 0.17990 71 73 0.11376 71 74 0.13415 71 75 -0.32621 71 76 0.27269 72 75 -0.10844 72 77 0.41141 10 Singlet-A 5.8675 211.31 0.0198 0.000 68 73 -0.44428 69 73 0.44902 71 74 -0.15213 72 77 -0.15633 PT25066.100S 2022-06-17T19:07:12.000 -88.87179 -66.08562 -19.09854 -14.34421 -10.28273 -10.21035 -10.20166 -10.18739 -10.18596 -10.18049 -10.17858 -10.17017 -10.16226 -10.16075 -10.14174 -10.14034 -10.13917 -7.95799 -5.92084 -5.91697 -5.91420 -5.25799 -3.61693 -3.61575 -3.61553 -1.04657 -0.93427 -0.88301 -0.79238 -0.76865 -0.76264 -0.71354 -0.71280 -0.68530 -0.67641 -0.67481 -0.65434 -0.60880 -0.57576 -0.56061 -0.52770 -0.50527 -0.48766 -0.47303 -0.46338 -0.44308 -0.43375 -0.42502 -0.42018 -0.41113 -0.40816 -0.40633 -0.40499 -0.40150 -0.39943 -0.39158 -0.38787 -0.38399 -0.37947 -0.37740 -0.36685 -0.35732 -0.35637 -0.33565 -0.31662 -0.30383 -0.30187 -0.27782 -0.27143 -0.26441 -0.24680 -0.22707 -0.03415 -0.00428 -0.00166 0.00158 0.00834 0.01334 0.01986 0.02325 0.02777 0.03408 0.03591 0.04119 0.04580 0.04963 0.05501 0.05672 0.05841 0.06273 0.06686 0.06974 0.07351 0.07633 0.07893 0.08175 0.08459 0.09045 0.09172 0.09663 0.09897 0.10264 0.10357 0.10665 0.10908 0.11255 0.11735 0.12019 0.12487 0.12930 0.13607 0.13694 0.14020 0.14126 0.14431 0.14943 0.15129 0.15390 0.15528 0.16454 0.16935 0.17211 0.17417 0.17620 0.17639 0.18094 0.18297 0.18777 0.18944 0.19329 0.19587 0.19749 0.20175 0.20439 0.20802 0.20971 0.21162 0.21523 0.21750 0.22057 0.22543 0.22726 0.23272 0.23459 0.23590 0.24108 0.24371 0.25217 0.25639 0.26063 0.26325 0.27174 0.27557 0.28017 0.28387 0.28518 0.29214 0.30236 0.30777 0.31171 0.31269 0.31891 0.32074 0.32370 0.32885 0.33252 0.33829 0.34172 0.34676 0.34891 0.35616 0.36235 0.37330 0.37404 0.37857 0.39284 0.39535 0.40433 0.41106 0.41446 0.42830 0.42995 0.43629 0.43989 0.45227 0.47143 0.47253 0.48586 0.49203 0.49586 0.50532 0.50704 0.51379 0.52535 0.53565 0.54171 0.54802 0.55834 0.56166 0.56422 0.57654 0.57771 0.58624 0.58992 0.59297 0.59845 0.60299 0.61243 0.61661 0.62118 0.63128 0.63421 0.63869 0.64630 0.65245 0.65555 0.66482 0.66808 0.67442 0.68044 0.68264 0.68629 0.69371 0.69599 0.70003 0.70275 0.71047 0.72594 0.72831 0.73376 0.73950 0.74148 0.74427 0.75594 0.75701 0.76176 0.76885 0.77630 0.78340 0.79431 0.79746 0.80441 0.80880 0.81631 0.82355 0.83370 0.83691 0.84548 0.84850 0.86572 0.86828 0.87999 0.88639 0.90333 0.91543 0.92939 0.93559 0.94144 0.94623 0.95373 0.97446 0.97732 0.99752 1.00482 1.02257 1.02625 1.03738 1.05303 1.07715 1.07829 1.09866 1.10431 1.10711 1.12057 1.12398 1.13529 1.14162 1.16735 1.18159 1.19330 1.20408 1.21401 1.22654 1.24258 1.25148 1.25964 1.27132 1.27612 1.31490 1.32935 1.33467 1.35611 1.37909 1.38917 1.40246 1.42308 1.43978 1.44558 1.44870 1.46588 1.47177 1.47477 1.48723 1.49501 1.50035 1.50834 1.52032 1.53143 1.54658 1.55528 1.56315 1.56397 1.57214 1.58855 1.59037 1.59611 1.59794 1.60007 1.60700 1.61305 1.61926 1.62507 1.63143 1.63391 1.64526 1.64934 1.66740 1.66957 1.67466 1.69056 1.70048 1.70384 1.71511 1.72277 1.72736 1.73383 1.74768 1.74947 1.76237 1.77843 1.79160 1.80149 1.81005 1.81279 1.82106 1.82465 1.83479 1.84725 1.85693 1.86908 1.88259 1.88687 1.90700 1.92102 1.93262 1.95032 1.96115 1.97830 2.00322 2.00619 2.03544 2.04981 2.06078 2.07093 2.08331 2.08828 2.09623 2.10989 2.11621 2.12545 2.12924 2.14847 2.15582 2.17230 2.18766 2.19883 2.20934 2.21412 2.23167 2.23832 2.25645 2.26280 2.27103 2.28450 2.29427 2.31511 2.33047 2.33948 2.38373 2.40403 2.41012 2.41997 2.45099 2.46276 2.46925 2.47870 2.48421 2.49533 2.49868 2.51820 2.52790 2.53550 2.54772 2.55588 2.55728 2.56025 2.56578 2.56888 2.58515 2.58663 2.59846 2.60651 2.60927 2.61333 2.62359 2.63398 2.65269 2.67064 2.68450 2.69348 2.70300 2.70563 2.71246 2.72680 2.73128 2.75411 2.78207 2.78645 2.80044 2.80514 2.82916 2.86634 2.87951 2.88818 2.90455 2.92788 2.95091 2.96495 2.96998 2.98831 2.99572 3.00423 3.00732 3.02353 3.04510 3.08482 3.13160 3.14142 3.17296 3.18158 3.20636 3.22537 3.24864 3.28061 3.31144 3.32742 3.35839 3.37107 3.41902 3.46706 3.53501 3.55654 3.59222 3.66564 3.74801 3.75152 3.76216 3.78694 3.79044 3.79548 3.80062 3.80514 3.81025 3.81474 3.84713 3.86192 3.93082 3.95933 3.98989 4.04464 4.13372 4.28091 4.36064 4.41091 4.85946 4.99578 5.17143 5.26589 5.79288 5.88951 8.04171 11.54376 11.58008 11.59038 17.32652 17.52762 17.54672 23.51021 23.77492 23.77905 23.89493 23.90277 23.95826 23.96851 23.97386 23.97914 24.00265 24.08255 24.12019 24.27817 35.62093 50.04155 141.34404 189.22197 1-A. 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 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S Si O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.533342 1.314355 -0.402468 -0.078213 -0.353599 0.757639 -0.864178 -0.861637 -0.843702 0.525490 0.300178 -1.168835 -0.774227 -0.208292 -0.230013 -0.096326 -0.370100 0.194681 0.182286 0.193016 0.189385 0.179534 0.180909 0.178298 0.191238 0.184524 0.158878 0.189147 0.170037 0.182420 0.182478 0.160071 0.320545 0.189491 0.183858 0.163724 0.159219 0.153532 -0.00000 -0.3267 -1.6487 -4.2164 4.5390 -115.2110 -104.4522 -129.3268 -9.0603 -7.4873 -3.3692 1.1190 11.8778 -12.9968 -9.0603 -7.4873 -3.3692 43.7369 24.6186 -8.3982 -12.8079 -9.8370 -16.4890 -16.2746 -2.8639 -3.7871 -7.2681 -3626.8338 -2866.9188 -710.3689 -130.7006 -17.7089 -57.1239 -8.6487 -8.7394 -8.9062 -1080.7533 -797.9243 -632.6061 -37.7716 -5.3140 -6.5204 (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)|(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)|(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)|(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)|(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)|(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)|(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)|(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) GINC-BELVIS16 APULGAR 2022-06-17T00:00:00.000 0 Electronic spectrum silthiofam CONF18 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1326.0153694 RMSD=4.116e-09 PG=C01 [X(C13H21N1O1S1Si1)] 0 2.6293509304 -0.3991462921 -0.1440000967 0 0.9168557284 2.2348946204 0.1513403326 0 -1.9011929998 -0.8310327592 1.4976498833 0 -1.9473666793 0.3465021721 -0.4485819642 0 1.0607383055 0.3445322593 0.06413974 0 0.1260770172 -0.6570163104 0.2432655974 0 -0.2844075245 2.7083299013 1.5187269858 0 0.356107694 2.9391969138 -1.5049236713 0 2.6290217116 2.91215995 0.5425394339 0 0.6461719545 -1.9970033331 0.2141493034 0 2.0007124177 -2.0180107232 -0.0043724782 0 -1.3251850995 -0.3960914444 0.4939802999 0 -0.1936950953 -3.2319550736 0.3934306618 0 2.8993285709 -3.2139350823 -0.1207551901 0 -3.353137878 0.7082205603 -0.3853837452 0 -4.2848249789 -0.2635894559 -1.0633077642 0 -3.9325286752 -1.4068623066 -1.6448285227 0 0.0015127635 2.2478261286 2.4695247238 0 -0.2780642069 3.7956478046 1.6559714969 0 -1.3097022449 2.4064376791 1.2904998518 0 0.9935517961 2.5791463884 -2.3192694578 0 -0.6793305906 2.6807532617 -1.7451651406 0 0.4257875166 4.0329095491 -1.4858973934 0 2.5821023099 4.0040418567 0.6208665245 0 3.0106225192 2.5245757624 1.4922261106 0 3.3561043899 2.6714207203 -0.2399323738 0 0.3096062116 -4.1140071275 -0.0077363331 0 -0.4039265176 -3.4169051409 1.4516296033 0 -1.1577733646 -3.1337963272 -0.1125061757 0 2.8239064322 -3.8453966917 0.7696374745 0 2.6265802199 -3.8269284012 -0.9860913694 0 3.9463726799 -2.9258244238 -0.2361610675 0 -1.4407900113 0.5468739204 -1.2989253744 0 -3.6341350917 0.8070949611 0.6667571701 0 -3.4708769171 1.6996676082 -0.8348970991 0 -5.3301154571 0.0393240387 -1.0478870848 0 -4.6718822234 -2.0516532985 -2.1080092915 0 -2.9000731197 -1.7417436469 -1.6739811452 Gaussian 16 17-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C13H21NOSSi)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.29569999999984 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;4;3;1;2;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0Si0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6294,-.3991,-.144;.9169,2.2349,.1513;-1.9012,-.831,1.4976;-1.9474,.3465,-.4486;1.0607,.3445,.0641;.1261,-.657,.2433;-.2844,2.7083,1.5187;.3561,2.9392,-1.5049;2.629,2.9122,.5425;.6462,-1.997,.2141;2.0007,-2.018,-.0044;-1.3252,-.3961,.494;-.1937,-3.232,.3934;2.8993,-3.2139,-.1208;-3.3531,.7082,-.3854;-4.2848,-.2636,-1.0633;-3.9325,-1.4069,-1.6448;.0015,2.2478,2.4695;-.2781,3.7956,1.656;-1.3097,2.4064,1.2905;.9936,2.5791,-2.3193;-.6793,2.6808,-1.7452;.4258,4.0329,-1.4859;2.5821,4.004,.6209;3.0106,2.5246,1.4922;3.3561,2.6714,-.2399;.3096,-4.114,-.0077;-.4039,-3.4169,1.4516;-1.1578,-3.1338,-.1125;2.8239,-3.8454,.7696;2.6266,-3.8269,-.9861;3.9464,-2.9258,-.2362;-1.4408,.5469,-1.2989;-3.6341,.8071,.6668;-3.4709,1.6997,-.8349;-5.3301,.0393,-1.0479;-4.6719,-2.0517,-2.108;-2.9001,-1.7417,-1.674; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C4-C8/silthiofam/octan #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point silthiofam CONF18 octanol Redundant internal coordinates found in file. (old form). 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 32 28 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 27.9769284 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.2500000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 970 A 868 A 868 1245 970 72 72 1510.5851166036 38 38 38 1.00e+00 60 F 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=131 Grimme-D3 -0.0392155582 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.155636 0.000000 4.838116 4.376512 0.000000 4.647053 3.482772 2.275201 0.000000 1.748407 1.897835 3.494273 3.051489 0.000000 2.546145 2.999488 2.390311 2.405176 1.381585 0.000000 4.572861 1.880670 3.891212 3.494849 3.084280 3.622272 0.000000 4.261958 1.885123 5.322169 3.625454 3.112997 4.005225 3.099358 0.000000 3.381728 1.882349 5.953702 5.339312 3.046488 4.369590 3.079376 3.059244 0.000000 2.571851 4.241011 3.081547 3.557762 2.382679 1.437676 4.970720 5.235019 5.304660 0.000000 1.742241 4.391605 4.346246 4.623372 2.543591 2.329783 5.466251 5.434178 5.000047 1.372215 0.000000 4.005669 3.473649 1.236249 1.351658 2.534939 1.495694 3.430853 4.236332 5.155835 2.554892 3.733708 0.000000 4.035248 5.583760 3.146312 4.073046 3.804379 2.599060 6.046611 6.479903 6.763144 1.504202 2.539160 3.054914 0.000000 2.827802 5.804652 5.598434 6.022843 4.009650 3.789626 6.920788 6.800362 6.167825 2.582595 1.500430 5.115140 3.135523 0.000000 6.088900 4.566361 2.832536 1.452937 4.451589 3.789988 4.128339 4.470920 6.442408 4.865404 6.020068 2.470906 5.110148 7.385572 0.000000 6.976341 5.897056 3.544319 2.492752 5.496908 4.617139 5.612713 5.656069 7.775950 5.380646 6.611151 3.346964 5.260288 7.823363 1.507328 0.000000 6.806338 6.324962 3.785905 2.906228 5.560636 4.538662 6.344421 6.107389 8.154292 4.976803 6.186109 3.520568 4.632962 7.229287 2.528927 1.330170 0.000000 4.554394 2.492388 3.747559 3.991054 3.245052 3.661947 1.094454 4.049688 3.325420 4.849833 5.321121 3.557134 5.863128 6.703560 4.666323 6.095966 6.764712 0.000000 5.411955 2.475419 4.905689 4.371764 4.029456 4.688847 1.095964 3.335707 3.235959 6.040519 6.461284 4.474077 7.140611 7.898534 4.812008 6.318704 7.163554 1.770815 0.000000 5.044327 2.506925 3.297573 2.770263 3.372596 3.541597 1.092912 3.297446 4.040884 4.937030 5.675499 2.913564 5.817360 7.162135 3.141362 4.639053 5.480568 1.770464 1.768545 0.000000 4.034583 2.495657 5.880284 4.139224 3.267821 4.218038 4.047232 1.095048 3.312946 5.242140 5.244709 4.705630 6.522055 6.482688 5.112141 6.125345 6.372551 4.901680 4.347347 4.285469 0.000000 4.795507 2.518598 4.933704 2.955972 3.429191 3.967776 3.287813 1.093911 4.028937 5.241877 5.682550 3.859776 6.306311 7.084692 3.590144 4.704644 5.225128 4.291222 3.601629 3.112536 1.771569 0.000000 5.128304 2.480837 6.162331 4.505273 4.050914 5.007518 3.359562 1.096095 3.197636 6.268858 6.425647 5.157700 7.529535 7.778096 5.152181 6.389707 6.972180 4.360263 3.228473 3.655915 1.769263 1.765455 0.000000 4.469376 2.474547 6.651814 5.919240 4.002062 5.282055 3.271376 3.256982 1.095693 6.318686 6.082274 5.885930 7.753479 7.262908 6.863094 8.258560 8.766509 3.627847 3.048840 4.259917 3.632935 4.241007 3.014794 0.000000 3.372055 2.503148 5.948619 5.752599 3.254853 4.472475 3.300256 4.025080 1.094416 5.260113 4.888233 5.322219 6.679270 5.961929 6.879100 8.217553 8.573486 3.175916 3.529575 4.326645 4.312662 4.911298 4.222045 1.769666 0.000000 3.156858 2.508702 6.551759 5.794444 3.282617 4.663159 4.043213 3.266785 1.094928 5.417020 4.887059 5.644708 6.917519 5.904258 6.992084 8.226544 8.469374 4.332883 4.250355 4.917539 3.148621 4.307035 3.463068 1.765201 1.772370 0.000000 4.381778 6.379860 4.234589 5.018408 4.521940 3.470947 7.016212 7.210508 7.419536 2.155044 2.693149 4.092329 1.091908 2.744005 6.067305 6.086768 5.291920 6.834081 8.104068 6.842790 7.114019 7.082755 8.280743 8.453526 7.322306 7.441579 0.000000 4.566582 5.947946 2.988421 4.489571 4.268347 3.059090 6.126768 7.051162 7.076884 2.156429 3.139926 3.300170 1.094618 3.664026 5.393434 5.597292 5.106795 5.769720 7.216545 5.895567 7.219782 6.890340 8.050915 8.042201 6.852882 7.353022 1.767719 0.000000 4.671361 5.761644 2.906544 3.584534 4.129379 2.812345 6.128142 6.411857 7.163972 2.157133 3.351522 2.809071 1.093185 4.057902 4.433416 4.349777 3.609651 6.080517 7.205456 5.717141 6.491203 6.058339 7.466963 8.091554 7.208874 7.354718 1.767765 1.759249 0.000000 3.570606 6.402271 5.651810 6.466925 4.600217 4.209646 7.292056 7.569304 6.764180 2.909923 2.148506 5.402653 3.102219 1.094181 7.760501 8.168421 7.577962 6.926968 8.294177 7.512886 7.359776 7.822246 8.538508 7.854571 6.413544 6.615994 2.645405 3.326804 4.139846 0.000000 3.529705 6.400204 5.970351 6.215097 4.577765 4.220448 7.580077 7.155745 6.910284 2.951478 2.151201 5.438539 3.195470 1.094970 7.528974 7.776302 7.022291 7.465581 8.574446 7.715701 6.744030 7.338607 8.177429 7.994272 6.828701 6.581603 2.531395 3.910828 3.945240 1.766879 0.000000 2.850814 5.996762 6.448897 6.744584 4.371762 4.469004 7.261049 6.992727 6.035217 3.457862 2.159501 5.892536 4.198841 1.092075 8.155452 8.690471 8.146697 7.046227 8.161141 7.641337 6.585074 7.423472 7.898123 7.114687 5.793946 5.628284 3.832757 4.692004 5.109878 1.765552 1.765286 0.000000 4.335303 3.242095 3.151417 1.009878 2.855964 2.506547 3.734739 2.999081 5.054596 3.621618 4.483128 2.029054 4.324218 5.862457 2.125480 2.966631 3.185199 4.378892 4.542893 3.190656 3.331254 2.309197 3.958726 5.641035 5.613992 5.352136 5.143430 4.934793 3.877502 6.462092 5.980929 6.496970 0.000000 6.429899 4.797477 2.525259 2.073961 4.755938 4.057359 3.944771 5.018376 6.608620 5.137008 6.339018 2.609360 5.312745 7.712004 1.093497 2.136092 3.214665 4.306229 4.601435 2.889626 5.785500 4.249569 5.614514 6.990292 6.912593 7.291176 6.342340 5.375170 4.719136 7.960061 7.962577 8.497885 2.956753 0.000000 6.488077 4.528944 3.782741 2.073977 4.814582 4.433336 4.087852 4.078134 6.369948 5.631693 6.667023 3.280566 6.047281 8.076695 1.094939 2.137536 3.243399 4.824642 4.559782 3.112477 4.786227 3.095779 4.588225 6.638369 6.935835 6.921413 6.983914 6.388561 5.406909 8.540876 8.230742 8.761806 2.380233 1.754510 0.000000 8.022616 6.729289 4.358301 3.449132 6.494056 5.649956 6.258616 6.399319 8.609907 6.438585 7.685219 4.313515 6.257913 8.897585 2.189697 1.088406 2.097866 6.758397 6.851572 5.218717 6.932235 5.393806 7.019330 9.005938 9.066232 9.112142 7.080857 6.516168 5.324666 9.213171 8.846510 9.772627 3.930328 2.530973 2.501774 0.000000 7.739258 7.396833 4.708228 3.990969 6.582011 5.522130 7.420282 7.110062 9.217811 5.803198 6.996423 4.551002 5.263504 7.913489 3.510474 2.106748 1.084867 7.828152 8.225820 6.536719 7.320251 6.202241 7.962108 9.835573 9.639733 9.499774 5.786163 5.722795 4.183542 8.227102 7.594594 8.862410 4.224561 4.116879 4.139521 2.435019 0.000000 5.892193 5.806410 3.447666 2.601927 4.802253 3.743001 6.069452 5.704603 7.559277 4.025674 5.184748 2.998518 3.717446 6.181660 2.805009 2.115514 1.085799 6.442399 6.973250 5.340865 5.852077 4.949267 6.666584 8.266476 7.947495 7.789241 4.325049 4.336630 2.722430 6.569670 5.946855 7.095294 2.740063 3.537581 3.587923 3.077223 1.850333 0.000000 C13H21NOSSi C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.29569999999984 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;4;3;1;2;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0Si0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.543,.7141,-.4186;-1.168,-2.0935,.0114;1.7851,.6337,1.742;1.9319,-.5219,-.2123;-1.0979,-.1979,-.0486;-.0889,.6941,.2594;-.192,-2.7088,1.4966;-.4964,-2.8377,-1.5851;-2.9767,-2.5845,.1878;-.4559,2.083,.2013;-1.7656,2.2534,-.1708;1.2869,.2743,.6692;.4845,3.2173,.504;-2.5115,3.5411,-.3624;3.2739,-1.035,.0036;4.3768,-.1634,-.5405;4.219,1.0173,-1.1324;-.536,-2.2296,2.4185;-.3305,-3.7903,1.6074;.8793,-2.5179,1.3946;-.9924,-2.4021,-2.4588;.5816,-2.691,-1.6988;-.6843,-3.9175,-1.5991;-3.0561,-3.6757,.2461;-3.4228,-2.1674,1.096;-3.5776,-2.2581,-.6673;.1286,4.1529,.0678;.5884,3.3675,1.5832;1.4849,3.02,.11;-2.4735,4.1515,.5449;-2.0758,4.1296,-1.1765;-3.5627,3.3698,-.6038;1.5095,-.6573,-1.1196;3.4181,-1.1746,1.0786;3.3367,-2.0287,-.4518;5.3748,-.5784,-.412;5.0719,1.5825,-1.4928;3.2387,1.4628,-1.2723; 0.4264932 0.3336908 0.2156046 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. One-electron integral symmetry used in STVInt NBasis= 868 RedAO= T EigKep= 1.02D-06 NBF= 868 NBsUse= 866 1.00D-06 EigRej= 4.89D-07 NBFU= 866 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= 962 962 962 962 962 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1326.02112670715 -1326.07284200661 -0.051715299453 -1326.07284742295 -0.000005416342 -1326.07312328312 -0.000275860168 -1326.07315126531 -0.000027982195 -1326.07315486249 -0.000003597180 -1326.07315534932 -0.000000486827 -1326.07315537455 -0.000000025230 -1326.07315537741 -0.000000002861 -1326.07315537771 -0.000000000302 -1326.07315537766 0.000000000055 -1326.07315538 11 1.321733653036e+03 -6.141781497771e+03 1.983426713223e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244818542 LenY= 4243876672 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. PT21572.200S 2022-06-17T19:22:14.000 -88.87010 -66.08197 -19.09736 -14.34278 -10.27963 -10.20871 -10.20005 -10.18537 -10.18462 -10.17966 -10.17753 -10.16862 -10.16127 -10.15945 -10.13986 -10.13838 -10.13733 -7.95466 -5.91728 -5.91370 -5.91161 -5.25304 -3.61202 -3.61090 -3.61070 -1.04289 -0.93197 -0.87925 -0.79086 -0.76647 -0.76048 -0.71205 -0.71138 -0.68363 -0.67555 -0.67383 -0.65259 -0.60691 -0.57356 -0.55946 -0.52607 -0.50297 -0.48661 -0.47183 -0.46143 -0.44169 -0.43325 -0.42377 -0.41918 -0.41022 -0.40723 -0.40557 -0.40442 -0.40097 -0.39850 -0.39098 -0.38728 -0.38341 -0.37862 -0.37653 -0.36552 -0.35669 -0.35561 -0.33383 -0.31480 -0.30282 -0.30069 -0.27703 -0.27097 -0.26424 -0.24594 -0.22711 -0.03470 -0.00523 -0.00248 0.00091 0.00724 0.01247 0.01867 0.02162 0.02600 0.03255 0.03435 0.03925 0.04443 0.04802 0.05236 0.05503 0.05683 0.06059 0.06473 0.06755 0.07107 0.07432 0.07623 0.07951 0.08199 0.08838 0.08992 0.09423 0.09611 0.09931 0.10064 0.10463 0.10606 0.10951 0.11402 0.11698 0.12206 0.12601 0.13286 0.13349 0.13631 0.13788 0.14113 0.14574 0.14739 0.14988 0.15131 0.16071 0.16494 0.16776 0.17012 0.17214 0.17279 0.17733 0.17766 0.18212 0.18301 0.18805 0.18912 0.19173 0.19489 0.19907 0.20154 0.20266 0.20473 0.20770 0.21154 0.21428 0.21626 0.22103 0.22577 0.22801 0.22811 0.23277 0.23501 0.24246 0.24742 0.25058 0.25220 0.25806 0.26367 0.26873 0.27057 0.27463 0.27974 0.28515 0.28757 0.29417 0.29536 0.29729 0.29838 0.30350 0.30552 0.31008 0.31291 0.31413 0.32118 0.32483 0.32766 0.33325 0.33748 0.33964 0.34267 0.34678 0.35184 0.35766 0.36191 0.36928 0.37154 0.37509 0.37749 0.38021 0.38495 0.38893 0.39204 0.39843 0.40027 0.40569 0.40945 0.41017 0.41557 0.41906 0.42274 0.42518 0.43290 0.43783 0.44317 0.44433 0.44776 0.45263 0.46094 0.46375 0.46802 0.47541 0.47698 0.48466 0.48993 0.49199 0.49635 0.50249 0.50725 0.50992 0.51522 0.51656 0.51819 0.52738 0.52895 0.53808 0.54164 0.54324 0.55086 0.55251 0.56098 0.56382 0.56826 0.57714 0.57945 0.58589 0.58938 0.59108 0.59508 0.59695 0.60333 0.60547 0.61026 0.61567 0.61911 0.62480 0.62855 0.62977 0.63508 0.63952 0.64496 0.64950 0.65167 0.65792 0.66225 0.66654 0.67165 0.67696 0.68261 0.68332 0.69385 0.69656 0.69744 0.70250 0.70664 0.71424 0.71812 0.71992 0.72537 0.72878 0.73797 0.74210 0.75007 0.75714 0.76375 0.76587 0.77228 0.77492 0.78144 0.78352 0.79099 0.79489 0.79697 0.80176 0.80372 0.81143 0.81561 0.82455 0.82632 0.83257 0.83941 0.84638 0.85275 0.85417 0.86050 0.86350 0.87464 0.87709 0.88095 0.88723 0.90036 0.90431 0.91140 0.91817 0.91980 0.92421 0.93334 0.93473 0.94018 0.94984 0.95122 0.95728 0.96435 0.97022 0.97626 0.97703 0.99246 0.99941 1.00051 1.00381 1.01676 1.02064 1.02337 1.03109 1.03838 1.05797 1.06191 1.06602 1.07137 1.08070 1.08379 1.08982 1.10140 1.10356 1.11221 1.11460 1.11859 1.12206 1.12981 1.13477 1.13755 1.14725 1.14931 1.15577 1.15979 1.16139 1.16573 1.16935 1.17247 1.17939 1.18541 1.19027 1.19129 1.19613 1.19999 1.20864 1.21010 1.21575 1.21898 1.22297 1.22890 1.23018 1.23428 1.24110 1.24318 1.24529 1.25433 1.25835 1.26468 1.27118 1.27878 1.28547 1.28794 1.28942 1.29233 1.29616 1.29692 1.31248 1.31656 1.32527 1.32884 1.33289 1.34046 1.34231 1.35107 1.35876 1.36329 1.36439 1.37321 1.37609 1.38012 1.38576 1.39531 1.39856 1.40462 1.41368 1.41509 1.42170 1.42561 1.43007 1.44739 1.44903 1.45984 1.47184 1.47730 1.48635 1.49070 1.49741 1.50106 1.50775 1.51252 1.51745 1.52469 1.52637 1.53296 1.54108 1.54751 1.55532 1.55698 1.56420 1.57052 1.57343 1.58505 1.58883 1.59417 1.59938 1.60810 1.61397 1.61644 1.62860 1.63526 1.64111 1.65915 1.66676 1.67969 1.68405 1.68835 1.69897 1.70421 1.73403 1.74480 1.75747 1.76749 1.77546 1.79355 1.79859 1.81539 1.82516 1.83704 1.84179 1.84998 1.85839 1.87441 1.87964 1.89287 1.90875 1.92160 1.92842 1.94587 1.95034 1.96453 1.96942 1.98624 1.99430 1.99979 2.00475 2.01544 2.03593 2.03939 2.04408 2.05089 2.06349 2.06796 2.06994 2.08077 2.08913 2.09324 2.09990 2.11731 2.11920 2.13370 2.14470 2.15150 2.16225 2.16603 2.17973 2.18799 2.19382 2.20212 2.20684 2.21710 2.23300 2.24574 2.26410 2.26621 2.27853 2.29366 2.30103 2.31844 2.32844 2.33669 2.35706 2.36668 2.37283 2.38783 2.40194 2.41950 2.43865 2.45074 2.46712 2.49525 2.51334 2.52882 2.53617 2.56814 2.60955 2.61017 2.63067 2.65114 2.67311 2.69379 2.70129 2.73070 2.74353 2.77063 2.77610 2.78771 2.81050 2.81719 2.82661 2.83416 2.83638 2.84295 2.85217 2.86269 2.86858 2.87417 2.88561 2.89939 2.90276 2.91591 2.92090 2.93011 2.93265 2.94185 2.94808 2.95093 2.95642 2.97787 2.98056 2.98341 2.99547 3.00101 3.00793 3.01672 3.02012 3.03350 3.04111 3.05427 3.06245 3.06800 3.08540 3.09177 3.09579 3.10666 3.11175 3.11829 3.12533 3.13577 3.14398 3.14750 3.15493 3.15855 3.16573 3.17869 3.18860 3.19551 3.19880 3.20134 3.20508 3.21737 3.22044 3.22418 3.23638 3.24711 3.25035 3.25712 3.26633 3.27740 3.28452 3.29189 3.29931 3.30677 3.32377 3.33227 3.34491 3.34870 3.35661 3.37084 3.37362 3.38355 3.39466 3.40569 3.41629 3.42679 3.43464 3.44640 3.45837 3.46901 3.47703 3.48485 3.48763 3.50281 3.51487 3.51801 3.52190 3.52530 3.54322 3.56420 3.57827 3.59785 3.60344 3.62121 3.62506 3.64487 3.65706 3.66955 3.67556 3.69353 3.70243 3.71089 3.73044 3.73447 3.75156 3.75741 3.76208 3.77110 3.80466 3.81285 3.82221 3.82796 3.85981 3.88055 3.89577 3.91759 3.93204 3.93970 3.94950 3.95986 3.97326 3.98076 3.98970 3.99671 4.01918 4.03533 4.06455 4.09475 4.09755 4.11722 4.13259 4.15895 4.16946 4.19020 4.19598 4.22644 4.23982 4.26473 4.27404 4.29443 4.29661 4.30286 4.31856 4.32618 4.33294 4.33583 4.34055 4.34770 4.34875 4.35457 4.36171 4.36567 4.37346 4.37497 4.38298 4.39027 4.40251 4.40866 4.41625 4.42059 4.42627 4.43723 4.44037 4.44272 4.45289 4.46536 4.46644 4.47417 4.48542 4.49124 4.49586 4.50966 4.51402 4.52728 4.53611 4.53773 4.56564 4.57136 4.58123 4.58564 4.59239 4.61598 4.63626 4.65928 4.68926 4.69940 4.71991 4.73638 4.73895 4.74558 4.77420 4.78145 4.80234 4.81966 4.82714 4.84271 4.88172 4.90252 4.91194 4.96005 5.00056 5.07545 5.11530 5.12487 5.14819 5.16601 5.18332 5.19126 5.20261 5.22645 5.31136 5.37485 5.45686 5.48517 5.50923 5.53336 5.59790 5.63873 5.65799 5.67684 5.68804 5.71942 5.73021 5.73837 5.74719 5.75972 5.76424 5.78238 5.79049 5.79393 5.81366 5.83574 5.85457 5.85687 5.88477 5.91641 6.07501 6.12547 6.17521 6.31265 6.32712 6.38451 6.77291 6.99962 7.11032 7.13342 7.17219 7.19544 7.20505 7.20855 7.21920 7.22730 7.24093 7.25521 7.25831 7.26156 7.28017 7.29096 7.31080 7.31653 7.31886 7.35371 7.36975 7.37704 7.40598 7.42076 7.43501 7.45099 7.46693 7.46806 7.47960 7.52757 7.55187 7.56977 7.62281 7.63443 7.65525 7.70407 7.71607 7.71951 7.74800 7.76455 7.78770 7.85363 7.85895 7.90912 7.91873 7.92265 7.93086 7.95601 7.95766 7.97982 7.99539 8.00399 8.07362 8.07814 8.11231 8.13940 8.14939 8.15958 8.17979 8.19121 8.29284 8.32254 8.39850 8.41659 8.46052 8.67468 8.72061 8.82433 10.43280 10.67002 10.86087 11.21164 11.35741 11.95896 11.97267 12.05829 14.46148 14.48928 14.69090 14.84712 15.12593 17.52010 17.98760 18.09933 24.05478 24.14059 24.18672 24.19617 24.23170 24.41396 24.46221 24.51928 24.73260 25.17880 25.39639 25.51641 25.77925 36.17587 50.46728 141.98880 189.66882 1-A. 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 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S Si O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.554279 0.958778 -0.854166 -0.522779 0.112512 0.311465 -0.868312 -0.877666 -0.794231 0.230734 0.644186 0.114944 -0.742526 -0.502672 0.169703 -0.273707 -0.369964 0.176567 0.171012 0.231357 0.175893 0.196369 0.172037 0.166466 0.182822 0.188506 0.153327 0.173462 0.186193 0.181741 0.183701 0.149368 0.277863 0.176045 0.170720 0.148401 0.165819 0.190311 -0.00000 -0.3010 -1.6385 -4.1553 4.4769 -115.1800 -104.5469 -128.7383 -8.9610 -7.4837 -3.2912 0.9751 11.6082 -12.5832 -8.9610 -7.4837 -3.2912 42.3129 23.6143 -8.1957 -12.4258 -10.3454 -15.8915 -16.1933 -2.8743 -3.6984 -7.2600 -3630.5976 -2872.8617 -707.6210 -127.6772 -16.7094 -56.7333 -8.3174 -8.1880 -8.5026 -1080.6854 -796.2491 -630.6668 -36.6218 -5.5752 -6.7394 (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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS16 APULGAR 2022-06-17T00:00:00.000 0 Single Point silthiofam CONF18 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1326.0731554 RMSD=7.014e-09 Dipole=0.23458,0.6906894,-1.6031841 Quadrupole=0.9157649,6.9775291,-7.8932941,-7.8095369,6.2726991,2.5192676 PG=C01 [X(C13H21N1O1S1Si1)] 0 2.6293509304 -0.3991462921 -0.1440000967 0 0.9168557284 2.2348946204 0.1513403326 0 -1.9011929998 -0.8310327592 1.4976498833 0 -1.9473666793 0.3465021721 -0.4485819642 0 1.0607383055 0.3445322593 0.06413974 0 0.1260770172 -0.6570163104 0.2432655974 0 -0.2844075245 2.7083299013 1.5187269858 0 0.356107694 2.9391969138 -1.5049236713 0 2.6290217116 2.91215995 0.5425394339 0 0.6461719545 -1.9970033331 0.2141493034 0 2.0007124177 -2.0180107232 -0.0043724782 0 -1.3251850995 -0.3960914444 0.4939802999 0 -0.1936950953 -3.2319550736 0.3934306618 0 2.8993285709 -3.2139350823 -0.1207551901 0 -3.353137878 0.7082205603 -0.3853837452 0 -4.2848249789 -0.2635894559 -1.0633077642 0 -3.9325286752 -1.4068623066 -1.6448285227 0 0.0015127635 2.2478261286 2.4695247238 0 -0.2780642069 3.7956478046 1.6559714969 0 -1.3097022449 2.4064376791 1.2904998518 0 0.9935517961 2.5791463884 -2.3192694578 0 -0.6793305906 2.6807532617 -1.7451651406 0 0.4257875166 4.0329095491 -1.4858973934 0 2.5821023099 4.0040418567 0.6208665245 0 3.0106225192 2.5245757624 1.4922261106 0 3.3561043899 2.6714207203 -0.2399323738 0 0.3096062116 -4.1140071275 -0.0077363331 0 -0.4039265176 -3.4169051409 1.4516296033 0 -1.1577733646 -3.1337963272 -0.1125061757 0 2.8239064322 -3.8453966917 0.7696374745 0 2.6265802199 -3.8269284012 -0.9860913694 0 3.9463726799 -2.9258244238 -0.2361610675 0 -1.4407900113 0.5468739204 -1.2989253744 0 -3.6341350917 0.8070949611 0.6667571701 0 -3.4708769171 1.6996676082 -0.8348970991 0 -5.3301154571 0.0393240387 -1.0478870848 0 -4.6718822234 -2.0516532985 -2.1080092915 0 -2.9000731197 -1.7417436469 -1.6739811452