Gaussian 16 GINC-BELVIS27 APULGAR Optimization propyrisulfuron CONF18 octanol EM64L-G16RevC.01 24-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 118 118 784 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C16H18ClN7O5S)] C1[X(C16H18ClN7O5S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 437.73309999999975 0 1 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;1;8;9;10;11;12;13;14;3;4;5;6;7;2;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0S0O0O0O0O0O0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.0475,-.2661,1.1681;-2.0009,-1.5846,-.2088;-1.6879,-1.8059,-1.604;-2.9232,-2.4467,.4842;-1.2501,-1.1332,2.6329;3.1403,-1.2929,-1.8355;5.4428,-.1821,2.0395;-1.8212,1.1319,-.3591;-.5983,1.1002,-.8665;-3.7246,1.9103,.4799;-.5157,-1.5883,.5282;.9688,-1.0264,2.2192;2.0466,-1.1934,.1661;3.2046,-.6145,2.1351;-2.5617,.0418,.0142;-.0531,2.2589,-1.1138;1.3244,2.2372,-1.6951;-2.5589,2.2436,-.0583;1.3114,2.1869,-3.2239;-.7273,3.4883,-.8748;-1.9796,3.4897,-.345;-3.7241,.5818,.5325;2.7172,2.0964,-3.7942;-.3388,-1.2456,1.8456;2.1185,-.9474,1.4635;3.1723,-1.083,-.5324;4.3219,-.5158,1.429;4.3768,-.7415,.0573;1.9035,-1.6499,-2.4489;5.4138,.0795,3.44;1.8711,3.1213,-1.3598;1.8574,1.3688,-1.3047;.8057,3.0733,-3.6162;.7227,1.3258,-3.5517;-.2259,4.417,-1.1086;-2.5252,4.3982,-.1334;3.2263,1.1927,-3.4525;2.6996,2.0717,-4.8842;3.3269,2.9508,-3.494;1.0894,-.8105,3.2003;5.2925,-.6504,-.5083;1.1342,-.8925,-2.2921;1.5435,-2.6154,-2.0907;2.1135,-1.7258,-3.5124;4.7573,.916,3.6804;6.4344,.3371,3.7106;5.1022,-.7966,4.0087;.3164,-1.5356,-.0795; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3302479/Gau-6826.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3302479/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sulfon #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 propyrisulfuron 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 39 40 41 42 43 44 45 46 47 48 35 32 16 16 16 16 16 14 14 14 14 14 14 14 12 12 12 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 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 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 3 0 0 0 0 0 0 2 2 2 2 2 2 2 0 0 0 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 -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 -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 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 2 2 2 5 6 6 7 7 8 8 8 9 10 10 11 11 12 12 12 13 13 14 14 15 16 16 17 17 17 18 19 19 19 20 20 21 23 23 23 26 27 28 29 29 29 30 30 30 22 3 4 11 15 24 26 29 27 30 9 15 18 16 18 22 24 48 24 25 40 25 26 25 27 22 17 20 19 31 32 21 23 33 34 21 35 36 37 38 39 28 28 41 42 43 44 45 46 47 1.6953 1.4469 1.4402 1.6581 1.7348 1.2096 1.3203 1.4259 1.3193 1.425 1.3243 1.3697 1.3677 1.3042 1.3265 1.3295 1.3726 1.0317 1.3775 1.3781 1.0118 1.3224 1.3294 1.3197 1.3254 1.3825 1.4953 1.4223 1.5297 1.0922 1.0911 1.4038 1.5197 1.0933 1.0934 1.3598 1.081 1.0806 1.0921 1.0904 1.0917 1.3839 1.3912 1.0802 1.0909 1.0909 1.0867 1.0902 1.0869 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 3 3 3 4 4 11 26 27 9 9 15 8 18 2 2 24 24 24 25 25 25 2 2 8 9 9 17 16 16 16 19 19 31 8 8 10 17 17 17 23 23 33 16 16 21 18 18 20 1 1 10 19 19 19 37 37 38 5 5 11 12 12 13 6 6 13 7 7 14 26 26 27 6 6 6 42 42 43 7 7 7 45 45 46 2 2 2 2 2 2 6 7 8 8 8 9 10 11 11 11 12 12 12 13 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 4 11 15 11 15 15 29 30 15 18 18 16 22 24 48 48 25 40 40 26 27 8 22 22 17 20 20 19 31 32 31 32 32 10 21 21 23 33 34 33 34 34 21 35 35 20 36 36 10 15 15 37 38 39 38 39 39 11 12 12 13 14 14 13 28 28 14 28 28 27 41 41 42 43 44 43 44 44 45 46 47 46 47 47 120.734 103.5595 109.7134 111.0037 106.9962 103.5602 119.0359 118.9411 125.7751 127.0024 107.1729 115.9378 105.4724 122.7829 117.421 116.6548 130.717 114.2134 114.8382 116.9963 116.1911 122.4353 133.3265 104.2357 116.4826 122.5389 120.9672 112.4109 109.2654 108.809 109.7351 109.611 106.8491 111.0426 116.998 131.9564 111.6632 109.6255 109.2694 109.9697 109.7971 106.3723 120.1923 119.0999 120.7036 117.3051 119.8665 122.8254 120.9475 126.9783 112.0724 111.2895 111.1923 111.5161 107.5549 107.5324 107.5547 123.4259 121.5896 114.9836 118.8096 114.9591 126.2294 119.0052 118.7407 122.2506 119.2409 117.6306 123.1276 115.2012 122.3797 122.418 112.0876 111.5067 105.7175 109.5486 108.9847 108.8593 111.7059 105.6062 111.7783 109.1948 109.2456 109.2073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 3 3 4 4 15 15 3 3 4 4 11 11 29 29 26 26 26 30 30 27 27 27 15 18 9 9 18 18 9 9 15 15 8 8 22 22 18 18 2 2 48 48 25 25 40 40 24 24 40 40 26 26 25 25 27 27 25 25 2 2 8 8 9 9 9 20 20 20 9 9 17 17 16 16 16 31 31 31 32 32 32 8 8 10 10 17 17 17 33 33 33 34 34 34 16 16 35 35 6 6 13 13 7 7 14 14 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 26 26 26 26 27 27 27 27 11 11 11 11 11 11 15 15 15 15 15 15 26 26 29 29 29 27 27 30 30 30 9 9 15 15 15 15 18 18 18 18 16 16 18 18 22 22 24 24 24 24 24 24 24 24 25 25 25 25 25 25 26 26 25 25 27 27 22 22 22 22 17 17 17 17 17 17 20 20 20 20 19 19 19 19 19 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 23 21 21 21 21 28 28 28 28 28 28 28 28 24 48 24 48 24 48 8 22 8 22 8 22 13 28 42 43 44 14 28 45 46 47 16 16 2 22 2 22 10 21 10 21 17 20 8 21 1 15 5 12 5 12 5 11 5 11 13 14 13 14 12 14 6 28 12 13 7 28 1 10 1 10 19 31 32 19 31 32 21 35 21 35 23 33 34 23 33 34 23 33 34 20 36 20 36 37 38 39 37 38 39 37 38 39 18 36 18 36 27 41 27 41 26 41 26 41 171.7218 12.4487 -57.3041 143.4227 57.1959 -102.0773 -56.4581 122.8694 170.9179 -9.7546 53.5782 -127.0943 -0.8862 179.7736 58.9694 -64.2631 177.5843 -0.8097 178.8555 -60.9777 -179.5722 61.7795 -177.8002 -0.6964 -3.1213 177.3835 179.2993 -0.196 -177.7411 1.7032 -0.2001 179.2442 -179.6196 -0.835 0.522 -178.8122 179.7855 -0.6609 12.8828 -166.7767 172.3034 -7.3561 -171.4658 8.2005 2.6347 -177.6989 -4.8735 174.6673 -178.9446 0.5962 178.7982 -0.6856 -178.6255 0.6905 -179.2217 0.2795 179.7768 0.131 0.6459 -178.8748 -179.9396 0.5396 89.0824 -148.8401 -32.5182 -89.7227 32.3548 148.6767 1.2929 -179.4415 -179.9757 -0.7101 -177.1964 60.6777 -55.5336 60.9929 -61.1329 -177.3443 -56.0542 -178.18 65.6087 -1.1165 179.5067 178.1861 -1.1907 60.72 -179.3942 -59.356 -177.3523 -57.4664 62.5717 -60.6374 59.2484 179.2866 -0.2231 179.1337 -179.4768 -0.12 178.9881 -0.6355 -0.3296 -179.9532 -179.7508 -0.1273 -0.0996 179.5239 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 814 A 784 A 1255 814 3580.7867414516 48 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= 784 RedAO= T EigKep= 1.05D-06 NBF= 784 NBsUse= 782 1.00D-06 EigRej= 9.00D-07 NBFU= 782 Berny optimization. local minimum Step number 20 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00274 0.00355 0.00478 0.00805 0.00917 0.01350 0.01379 0.01538 0.01629 0.01888 0.01925 0.02006 0.02031 0.02125 0.02176 0.02228 0.02253 0.02286 0.02344 0.02414 0.02446 0.02464 0.02543 0.02556 0.02634 0.02708 0.02752 0.02789 0.02944 0.03696 0.04046 0.04403 0.04842 0.05197 0.05451 0.05580 0.05605 0.05732 0.08230 0.09286 0.09953 0.10184 0.10509 0.10605 0.10778 0.10810 0.12106 0.12731 0.13552 0.13999 0.14606 0.15783 0.15931 0.15991 0.15997 0.16000 0.16000 0.16001 0.16006 0.16016 0.16025 0.16026 0.16226 0.16437 0.20278 0.21562 0.21956 0.22467 0.22566 0.23302 0.23612 0.24116 0.24587 0.24854 0.24934 0.24971 0.24994 0.25010 0.25038 0.25097 0.25167 0.25271 0.25782 0.26981 0.27647 0.29575 0.30498 0.31859 0.32634 0.34342 0.34437 0.34457 0.34553 0.34579 0.34641 0.34683 0.34763 0.34800 0.34881 0.34956 0.35154 0.35209 0.35495 0.35819 0.35881 0.35923 0.35985 0.38155 0.39610 0.41837 0.42250 0.42776 0.43529 0.43577 0.44799 0.45663 0.45915 0.47029 0.47264 0.49518 0.49800 0.50972 0.53796 0.57265 0.58023 0.58358 0.58561 0.59370 0.60407 0.61570 0.62303 0.63279 0.65394 0.92101 0.98378 0.99559 1.02072 1.92455 -6.19996686e-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 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 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 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 3.25514 2.76184 2.74779 3.17409 3.31178 2.30623 2.52336 2.73774 2.52772 2.73130 2.53911 2.61460 2.61574 2.49104 2.53454 2.53107 2.62081 1.95721 2.61684 2.63303 1.91579 2.51487 2.53135 2.51529 2.52743 2.63507 2.83966 2.69703 2.91078 2.06700 2.06263 2.65782 2.88843 2.07055 2.06883 2.58602 2.04575 2.04539 2.06820 2.06737 2.06941 2.62509 2.63624 2.04088 2.05829 2.06266 2.05588 2.06221 2.05688 2.06207 2.09424 1.80119 1.92040 1.92882 1.87821 1.82237 2.06555 2.07155 2.20046 2.21388 1.86812 2.01463 1.84412 2.14780 2.01684 2.01694 2.28471 1.98312 2.00986 2.03564 2.01688 2.12174 2.33934 1.82210 2.02344 2.14186 2.11742 1.95703 1.90479 1.89989 1.91347 1.90896 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0.00003 -0.00004 -0.00003 -0.00037 0.00010 -0.00015 0.00032 -0.00031 -0.00031 -0.00036 -0.00024 -0.00024 -0.00028 0.00000 0.00008 -0.00007 -0.00000 0.00012 0.00013 0.00014 0.00012 0.00013 0.00014 0.00016 0.00017 0.00018 -0.00003 0.00001 -0.00003 0.00001 0.00009 0.00010 0.00008 0.00006 0.00007 0.00005 0.00006 0.00007 0.00006 0.00000 -0.00003 -0.00007 -0.00011 -0.00007 -0.00005 0.00008 0.00009 -0.00001 -0.00003 -0.00002 -0.00004 3.25515 2.76185 2.74779 3.17413 3.31180 2.30623 2.52338 2.73772 2.52773 2.73127 2.53911 2.61463 2.61576 2.49104 2.53455 2.53109 2.62085 1.95721 2.61685 2.63304 1.91580 2.51488 2.53138 2.51529 2.52744 2.63508 2.83968 2.69704 2.91078 2.06700 2.06263 2.65783 2.88844 2.07055 2.06883 2.58602 2.04575 2.04540 2.06820 2.06737 2.06941 2.62510 2.63625 2.04088 2.05830 2.06265 2.05589 2.06222 2.05689 2.06208 2.09424 1.80119 1.92040 1.92880 1.87823 1.82236 2.06561 2.07156 2.20048 2.21387 1.86812 2.01465 1.84413 2.14778 2.01682 2.01695 2.28471 1.98312 2.00985 2.03564 2.01688 2.12176 2.33932 1.82211 2.02344 2.14186 2.11743 1.95704 1.90479 1.89990 1.91346 1.90899 1.87795 1.93439 2.04265 2.30613 1.95162 1.90747 1.89839 1.92228 1.91911 1.86267 2.10293 2.07173 2.10847 2.04996 2.08681 2.14640 2.10705 2.22013 1.95600 1.93724 1.93744 1.94039 1.88379 1.88117 1.88138 2.15901 2.11606 2.00808 2.06580 2.00559 2.21170 2.07692 2.07198 2.13422 2.08268 2.04818 2.15230 2.01528 2.13441 2.13350 1.93528 1.92472 1.83081 1.92425 1.92671 1.92021 1.93177 1.82965 1.93157 1.92451 1.92031 1.92444 2.94759 0.29690 -1.07557 2.55693 0.93944 -1.71124 -0.96860 2.16952 3.00421 -0.14086 0.95407 -2.19099 0.00134 -3.12877 1.00195 -1.13446 3.08188 0.00726 -3.14128 -1.07161 3.13674 1.06209 -3.11690 -0.02140 -0.04518 3.09899 3.13499 -0.00403 -3.10368 0.03276 -0.00104 3.13539 -3.11573 -0.00630 0.00587 -3.12952 3.13472 -0.00868 0.29660 -2.85358 2.94725 -0.20293 -2.96292 0.18702 0.05873 -3.07451 -0.07596 3.05182 -3.09613 0.03164 3.09947 -0.02649 -3.10437 0.02530 -3.11804 0.00838 -3.13749 0.01149 0.00912 -3.13052 -3.13552 0.00802 1.51699 -2.64263 -0.59757 -1.59292 0.53064 2.57570 0.02116 -3.13188 3.12890 -0.02415 -3.09479 1.05541 -0.97202 1.06981 -1.06318 -3.09061 -0.98546 -3.11845 1.13730 -0.01527 3.13251 3.11982 -0.01558 1.03793 3.13308 -1.05589 -3.12077 -1.02561 1.06860 -1.07285 1.02231 3.11652 -0.00891 3.12627 -3.13880 -0.00363 3.12172 -0.01708 -0.00799 3.13640 3.13744 -0.00695 -0.01140 3.12739 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.001486 0.000404 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.949787e-08 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 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 2 2 2 5 6 6 7 7 8 8 8 9 10 10 11 11 12 12 12 13 13 14 14 15 16 16 17 17 17 18 19 19 19 20 20 21 23 23 23 26 27 28 29 29 29 30 30 30 22 3 4 11 15 24 26 29 27 30 9 15 18 16 18 22 24 48 24 25 40 25 26 25 27 22 17 20 19 31 32 21 23 33 34 21 35 36 37 38 39 28 28 41 42 43 44 45 46 47 1.7225 1.4615 1.4541 1.6797 1.7525 1.2204 1.3353 1.4487 1.3376 1.4453 1.3436 1.3836 1.3842 1.3182 1.3412 1.3394 1.3869 1.0357 1.3848 1.3933 1.0138 1.3308 1.3395 1.331 1.3375 1.3944 1.5027 1.4272 1.5403 1.0938 1.0915 1.4065 1.5285 1.0957 1.0948 1.3685 1.0826 1.0824 1.0944 1.094 1.0951 1.3891 1.395 1.08 1.0892 1.0915 1.0879 1.0913 1.0885 1.0912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 3 3 3 4 4 11 26 27 9 9 15 8 18 2 2 24 24 24 25 25 25 2 2 8 9 9 17 16 16 16 19 19 31 8 8 10 17 17 17 23 23 33 16 16 21 18 18 20 1 1 10 19 19 19 37 37 38 5 5 11 12 12 13 6 6 13 7 7 14 26 26 27 6 6 6 42 42 43 7 7 7 45 45 46 2 2 2 2 2 2 6 7 8 8 8 9 10 11 11 11 12 12 12 13 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 4 11 15 11 15 15 29 30 15 18 18 16 22 24 48 48 25 40 40 26 27 8 22 22 17 20 20 19 31 32 31 32 32 10 21 21 23 33 34 33 34 34 21 35 35 20 36 36 10 15 15 37 38 39 38 39 39 11 12 12 13 14 14 13 28 28 14 28 28 27 41 41 42 43 44 43 44 44 45 46 47 46 47 47 119.9911 103.2004 110.0306 110.5134 107.6136 104.4139 118.3475 118.6911 126.0771 126.8458 107.0356 115.43 105.6602 123.0599 115.5565 115.5624 130.9043 113.6246 115.1565 116.6337 115.5589 121.5666 134.0344 104.3988 115.9348 122.7198 121.3193 112.1294 109.1364 108.8556 109.6337 109.3753 107.6006 110.8324 117.0351 132.1317 111.8193 109.2918 108.7686 110.1379 109.957 106.7232 120.4888 118.7015 120.8063 117.4537 119.566 122.9792 120.726 127.2031 112.0709 110.9958 111.0072 111.177 107.9326 107.7824 107.7954 123.7021 121.2421 115.0537 118.3617 114.912 126.7207 118.9968 118.7173 122.2826 119.3291 117.3515 123.3181 115.4661 122.2933 122.2404 110.8821 110.2765 104.8971 110.2533 110.3945 110.0197 110.6816 104.8305 110.6703 110.2666 110.0262 110.2628 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3 3 4 4 15 15 3 3 4 4 11 11 29 29 26 26 26 30 30 27 27 27 15 18 9 9 18 18 9 9 15 15 8 8 22 22 18 18 2 2 48 48 25 25 40 40 24 24 40 40 26 26 25 25 27 27 25 25 2 2 8 8 9 9 9 20 20 20 9 9 17 17 16 16 16 31 31 31 32 32 32 8 8 10 10 17 17 17 33 33 33 34 34 34 16 16 35 35 6 6 13 13 7 7 14 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 26 26 26 26 27 27 27 11 11 11 11 11 11 15 15 15 15 15 15 26 26 29 29 29 27 27 30 30 30 9 9 15 15 15 15 18 18 18 18 16 16 18 18 22 22 24 24 24 24 24 24 24 24 25 25 25 25 25 25 26 26 25 25 27 27 22 22 22 22 17 17 17 17 17 17 20 20 20 20 19 19 19 19 19 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 23 21 21 21 21 28 28 28 28 28 28 28 24 48 24 48 24 48 8 22 8 22 8 22 13 28 42 43 44 14 28 45 46 47 16 16 2 22 2 22 10 21 10 21 17 20 8 21 1 15 5 12 5 12 5 11 5 11 13 14 13 14 12 14 6 28 12 13 7 28 1 10 1 10 19 31 32 19 31 32 21 35 21 35 23 33 34 23 33 34 23 33 34 20 36 20 36 37 38 39 37 38 39 37 38 39 18 36 18 36 27 41 27 41 26 41 26 168.8785 17.0023 -61.6308 146.493 53.8205 -98.0557 -55.5039 124.283 172.1224 -8.0908 54.6573 -125.5559 0.074 -179.2756 57.4097 -64.9974 176.5823 0.4148 -179.9826 -61.3991 179.7218 60.8529 -178.5731 -1.2233 -2.5899 177.5683 179.628 -0.2138 -177.8306 1.8736 -0.0706 179.6336 -178.5232 -0.362 0.3361 -179.3086 179.5932 -0.4852 17.0006 -163.5084 168.8752 -11.6338 -169.7774 10.7179 3.3581 -176.1466 -4.339 174.8607 -177.3903 1.8094 177.5755 -1.519 -177.8711 1.4543 -178.6428 0.4786 -179.7627 0.6597 0.5439 -179.3715 -179.6435 0.4411 86.935 -151.3934 -34.2178 -91.2541 30.4174 147.593 1.2124 -179.448 179.2767 -1.3837 -177.3251 60.463 -55.7007 61.2885 -60.9234 -177.087 -56.4721 -178.6839 65.1524 -0.8732 179.4795 178.754 -0.8933 59.4638 179.5068 -60.5027 -178.8102 -58.7672 61.2233 -61.4733 58.5697 178.5602 -0.5106 179.1237 -179.8362 -0.2019 178.8649 -0.9756 -0.4622 179.6973 179.7625 -0.3969 -0.6521 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0616124026 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 0 0 0 0 0 0 0 0 0 0 437.73309999999975 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0.000000 3.593856 0.000000 4.619804 1.446899 0.000000 3.120104 1.440154 2.509458 0.000000 4.161410 2.973721 4.312275 3.023453 0.000000 8.781540 5.400331 4.860875 6.593837 6.266424 0.000000 10.526737 7.901366 8.170599 8.805555 6.786184 4.642297 0.000000 3.833509 2.726657 3.193518 3.838255 3.795972 5.716273 7.761806 0.000000 5.079489 3.099733 3.190117 4.450855 4.202256 4.543492 6.825266 1.324311 0.000000 2.638156 3.957226 4.722402 4.430010 4.474515 7.921399 9.531640 2.221011 3.498963 0.000000 4.763900 1.658071 2.442879 2.556366 2.275169 4.363539 6.305961 3.145043 3.029863 4.747571 0.000000 6.154508 3.876366 4.720426 4.491671 2.259681 4.607275 4.556538 4.369195 4.061962 5.803176 2.319246 0.000000 7.224194 4.083619 4.177864 5.135244 4.117879 2.283106 4.008341 4.543381 3.649957 6.560299 2.617662 2.324789 0.000000 8.315883 5.790812 6.271961 6.605537 4.512415 4.028675 2.281563 5.876269 5.139331 7.558389 4.167902 2.275033 2.356549 0.000000 2.757754 1.734826 2.607017 2.558179 3.155715 6.141331 8.259794 1.369707 2.398071 2.249487 2.666026 4.297355 4.773357 6.178997 0.000000 6.043700 4.402944 4.408611 5.738800 5.193952 4.830527 6.790169 2.228386 1.304217 4.017665 4.208444 4.790179 4.238492 5.424476 3.532844 0.000000 7.420556 5.279500 5.042693 6.688065 6.059677 3.972261 6.063155 3.591787 2.382448 5.507276 4.791997 5.108725 3.969191 5.132129 4.779442 1.495269 0.000000 3.740985 3.871572 4.421128 4.735531 4.512014 6.938769 8.620483 1.367669 2.409248 1.326484 4.382006 5.322048 5.750962 6.796984 2.202913 2.719127 4.214199 0.000000 8.108179 5.855534 5.250027 7.290604 7.203317 4.169158 7.098212 4.374161 3.222673 6.257542 5.627528 6.330118 4.843484 6.336597 5.485274 2.513944 1.529710 5.000432 0.000000 6.077216 5.272596 5.429861 6.472467 5.825421 6.224227 7.748193 2.648566 2.391560 3.648217 5.271122 5.729849 5.540352 6.430607 4.004183 1.422335 2.539197 2.360302 3.371727 0.000000 5.080031 5.076190 5.451045 6.067806 5.547182 7.162997 8.617436 2.363111 2.808829 2.494009 5.356435 5.971823 6.196966 7.062034 3.515037 2.411937 3.782605 1.403794 4.562532 1.359805 0.000000 1.695346 2.865712 3.796330 3.132961 3.670667 7.499465 9.321327 2.172268 3.463584 1.329474 3.873418 5.239701 6.048645 7.211625 1.382506 4.358808 5.761044 2.113761 6.484099 4.405557 3.502691 0.000000 9.512917 6.976080 6.279303 8.411822 8.214509 3.937385 6.830294 5.772930 4.533932 7.733033 6.535409 6.997835 5.191968 6.537908 6.825845 3.858192 2.523089 6.466564 1.519736 4.724934 5.991553 7.905976 0.000000 4.856905 2.664212 3.746111 3.158307 1.209563 5.065239 5.881840 3.565185 3.595169 4.825746 1.372648 1.377506 2.917761 3.610866 3.154734 4.595721 5.237584 4.552759 6.340757 5.473615 5.469305 4.064927 7.232914 0.000000 7.204368 4.491409 4.963393 5.350336 3.570720 3.470808 3.459526 4.813194 4.123434 6.578455 2.867859 1.378145 1.322433 1.319693 4.998355 4.651717 4.555107 5.863176 5.696257 5.765521 6.305003 6.110788 6.104623 2.504705 0.000000 8.433433 5.207532 5.029109 6.328360 5.438680 1.320284 3.547055 5.465369 4.369807 7.586250 3.870543 3.525582 1.329395 2.708546 5.868763 4.680708 3.973678 6.643596 4.625959 6.018309 6.891030 7.173936 4.577668 4.243677 2.261013 0.000000 9.376308 6.618381 6.854242 7.557275 5.733939 3.557627 1.319311 6.606796 5.664733 8.457721 5.036241 3.482588 2.689057 1.325382 7.049569 5.771059 5.130717 7.561230 6.165845 6.843554 7.674644 8.169863 6.056461 4.735863 2.245487 2.343132 0.000000 9.501370 6.438714 6.377534 7.508666 6.200762 2.327125 2.319160 6.488259 5.384845 8.534796 4.987488 4.045918 2.376126 2.389038 6.982684 5.476957 4.610888 7.551678 5.360805 6.694071 7.646439 8.221987 5.063758 5.068430 2.668226 1.383908 1.391213 0.000000 7.956987 4.501877 3.692731 5.703980 6.003086 1.425946 5.901394 5.096964 4.040592 7.275201 3.836563 4.801388 2.658380 4.876277 5.372815 4.570523 4.001633 6.386518 3.958866 5.983314 6.776482 6.748274 4.062853 4.861443 3.980721 2.367274 4.708748 3.636348 0.000000 10.710652 8.429784 8.912366 9.199112 6.821260 5.906181 1.425034 8.239253 7.465432 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AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;1;8;9;10;11;12;13;14;3;4;5;6;7;2;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0S0O0O0O0O0O0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.1808,-1.2851,-.3587;2.0658,-.8794,1.5115;1.736,.114,2.5315;2.9595,-1.9808,1.8317;1.2794,-2.869,-.6296;-3.0088,.9277,2.0197;-5.3855,-1.4367,-1.2399;1.98,.9045,-.5705;.7497,1.3364,-.2461;3.908,.646,-1.689;.5616,-1.4598,1.0407;-.9313,-2.3588,-.5184;-1.9679,-.7321,.8059;-3.1562,-1.9178,-.8803;2.6941,-.0853,.0812;.2535,2.2727,-1.0302;-1.1078,2.7886,-.6575;2.751,1.3227,-1.6413;-1.0324,3.942,.3607;.9685,2.804,-2.1452;2.2136,2.3317,-2.4606;3.8714,-.2061,-.6563;-2.4219,4.4174,.7844;.3763,-2.2666,-.0721;-2.068,-1.6328,-.1687;-3.0683,-.019,1.0798;-4.2479,-1.2083,-.5744;-4.2686,-.2201,.4101;-1.7487,1.1414,2.702;-5.3968,-2.4546,-2.2659;-1.622,3.1289,-1.5609;-1.6917,1.9694,-.2341;-.4659,4.7727,-.0747;-.4705,3.6023,1.2367;.5021,3.5785,-2.7407;2.7854,2.6955,-3.3045;-2.9928,3.6028,1.2408;-2.3529,5.2301,1.5135;-2.9929,4.7858,-.0744;-1.0518,-3.0013,-1.2933;-5.1571,.3515,.6341;-.9575,1.3767,1.9914;-1.4812,.2597,3.2872;-1.9284,1.9866,3.363;-4.6938,-2.2063,-3.0629;-6.4159,-2.4535,-2.6482;-5.1528,-3.4305,-1.843;-.2476,-.8697,1.3046; 0.2010870 0.1029260 0.0883564 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= 797 796 797 797 797 MxSgAt= 48 MxSgA2= 48. 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= 784 RedAO= T EigKep= 1.08D-06 NBF= 784 NBsUse= 782 1.00D-06 EigRej= 9.48D-07 NBFU= 782 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= 790 790 790 790 790 MxSgAt= 48 MxSgA2= 48. 1 -4.40888779e+00 3.08844235e+00 -2.15881382e+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 39 40 41 42 43 44 45 46 47 48 17 16 8 8 8 8 8 7 7 7 7 7 7 7 6 6 6 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 -0.012680468 -0.006892105 0.006096851 0.001455685 0.009513698 0.003144124 0.003741965 -0.004751607 -0.016721667 -0.009673626 -0.012587902 0.006234766 -0.012894415 0.002357742 0.013792593 0.007704467 0.000175505 -0.010551661 0.014095377 0.002632566 -0.000722481 0.000278782 -0.003645555 -0.001003305 0.010394613 -0.011499992 -0.003988881 -0.011345660 0.008009656 0.005215379 0.003019078 -0.006252211 -0.003195272 -0.002617843 0.000231004 0.006410598 -0.008965538 -0.003174644 -0.004316515 -0.000230439 0.002331886 0.012673750 -0.002054780 -0.005753390 0.000549717 0.005883212 0.009544407 -0.001552470 0.003161674 -0.001305269 0.002569181 0.002915320 0.015044571 -0.001798269 -0.001416067 -0.000188903 -0.002744113 0.003617215 0.003725205 -0.001670479 -0.004553221 0.002888573 0.001835856 -0.001680898 -0.002563757 -0.000040721 0.003131794 -0.000735539 -0.001877487 0.008058705 -0.000106482 -0.004045700 0.001047065 -0.000660287 -0.002122022 0.004343928 0.002214959 0.005086348 -0.003065185 -0.002188879 -0.009054838 0.004404808 0.000547416 -0.002000676 -0.011202653 -0.002317782 -0.007227772 0.002001314 0.002624274 0.012183002 0.000111520 0.001592797 0.000001505 0.000148858 -0.001535655 -0.000121341 -0.000933895 0.001598261 -0.000090538 -0.000843099 -0.001375414 0.000304238 0.000987144 0.000674775 -0.000460482 -0.001093822 0.000697017 0.000452446 0.000579813 -0.001809824 0.001013369 -0.000207942 -0.000035164 -0.002526921 0.000923256 0.002012764 0.000878149 -0.000893850 0.000303048 0.001735119 -0.000081568 -0.000019341 0.000171321 0.000890212 0.000996764 0.001614831 0.000623022 -0.000773858 0.001917613 0.001651468 0.000283980 -0.001266997 -0.001518555 0.000957574 -0.001350329 0.001911681 0.000187460 -0.000784243 -0.000956220 -0.001900485 -0.000800989 0.001827770 0.000928143 -0.001844585 0.016721667 0.005105581 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2238.77495911740 -2238.77498105713 -0.000021939731 -2238.77498072341 0.000000333721 -2238.77498136663 -0.000000643226 -2238.77498137588 -0.000000009242 -2238.77498138071 -0.000000004834 -2238.77498138138 -0.000000000673 -2238.77498138049 0.000000000893 -2238.77498138099 -0.000000000497 -2238.77498138128 -0.000000000293 -2238.77498138 10 2.231759690753e+03 -1.238835808115e+04 4.354338360662e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773526692 LenY= 3772863282 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) PT343803.200S 2022-03-24T21:07:22.000 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 39 40 41 42 43 44 45 46 47 48 Cl S O O O O O N N N N N N N C C C 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 0.510019 0.692445 -0.225853 -0.093417 -0.324522 -0.188819 -0.194593 0.750635 -0.222486 -0.028027 -0.482122 -0.424914 -0.245203 -0.188615 -0.238978 0.191507 -0.356922 -0.204940 -0.161049 -0.463525 -0.388405 -0.539798 -0.626575 0.303004 -0.030752 0.404233 0.228534 -0.526912 -0.288366 -0.270118 0.169343 0.193550 0.154725 0.161098 0.179601 0.186697 0.148446 0.154628 0.147731 0.402682 0.169480 0.183755 0.189184 0.187930 0.175818 0.182348 0.178551 0.468969 -0.00000 -101.57603 -89.10690 -19.17880 -19.17753 -19.14721 -19.14595 -19.12341 -14.45285 -14.37951 -14.37646 -14.37190 -14.33660 -14.33260 -14.32744 -10.34287 -10.31132 -10.29692 -10.29509 -10.29245 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2.89002 2.89476 2.90298 2.91326 2.92204 2.92626 2.93431 2.93893 2.94269 2.94847 2.95834 2.96145 2.97917 2.98408 2.99705 3.00605 3.02318 3.02517 3.04756 3.04960 3.05988 3.07071 3.07372 3.08065 3.09961 3.12336 3.12795 3.14871 3.18586 3.20945 3.22110 3.22593 3.24351 3.25802 3.27814 3.30297 3.31152 3.34493 3.35132 3.38128 3.39394 3.39943 3.41548 3.42196 3.44439 3.46524 3.48706 3.51897 3.53615 3.55196 3.56954 3.59133 3.60180 3.61459 3.69182 3.70103 3.71752 3.78028 3.79092 3.79234 3.80900 3.81860 3.83084 3.83557 3.85083 3.88127 3.89146 3.89467 3.91410 3.93869 3.94619 3.95587 3.96638 3.98194 3.98569 3.99523 4.00493 4.05415 4.07619 4.08373 4.14144 4.17917 4.19074 4.27568 4.29251 4.31952 4.38441 4.38844 4.43235 4.49703 4.60691 4.67687 4.69254 4.74315 4.82404 4.96520 5.00636 5.03857 5.07612 5.08249 5.08822 5.10358 5.12716 5.16869 5.18824 5.23262 5.27563 5.30903 5.33653 5.36740 5.41042 5.53371 5.76852 5.82989 5.83894 8.21532 9.80526 17.36108 17.45371 17.56509 23.64953 23.73534 23.74733 23.84674 23.87734 23.89817 23.91695 23.93238 23.93647 23.95756 23.96112 23.96681 23.99368 24.00557 24.10060 24.14842 25.86156 26.16036 26.74366 35.47329 35.53512 35.59589 35.61042 35.68988 35.69218 35.73331 49.87437 49.93247 49.94776 49.97737 50.02332 189.32967 215.80263 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 39 40 41 42 43 44 45 46 47 48 Cl S O O O O O N N N N N N N C C C 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 0.540781 0.624513 -0.236531 -0.090117 -0.325409 -0.193131 -0.210163 0.815461 -0.242432 -0.018187 -0.424818 -0.409143 -0.235809 -0.190268 -0.162232 0.097989 -0.263332 -0.221700 -0.162790 -0.464420 -0.406056 -0.604834 -0.637475 0.277866 -0.028564 0.370852 0.200670 -0.479227 -0.288328 -0.264368 0.168368 0.187351 0.154324 0.162896 0.182625 0.189878 0.150362 0.155801 0.148520 0.399922 0.171599 0.181191 0.190759 0.190047 0.178035 0.184902 0.180503 0.454120 -0.00000 -4.48829132e+00 3.07437710e+00 -2.33862128e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -11.4081 7.8143 -5.9442 15.0513 -209.0339 -177.4094 -184.8191 24.0421 0.9523 -2.3887 -18.6131 13.0114 5.6017 24.0421 0.9523 -2.3887 -172.4214 53.5189 -36.4962 -67.7960 -20.4365 -39.8569 -64.5058 24.2951 -50.2296 -33.1049 -10299.0514 -4444.1495 -2273.7545 281.4454 434.7761 192.6160 -26.9140 14.5143 -3.4883 -2350.0580 -2062.9814 -1012.2598 169.3403 35.7581 141.0567 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2238.7749814 3.437E-9 9.341E-6 -15.3683376,8.867545,6.5007926,-9.2829557,13.9230665,-3.9761387 C01 [X(C16H18Cl1N7O5S1)] 4.6753498 3.5235003 -0.8898052 -0.000009908 -0.000006899 -0.000016517 -0.000013384 0.000000438 -0.000007830 0.000003889 -0.000004817 -0.000016992 -0.000004066 -0.000008535 -0.000006469 -0.000004357 0.000011401 -0.000006873 -0.000005943 0.000003125 -0.000014781 -0.000001672 0.000000949 0.000020090 0.000013026 -0.000003280 0.000010781 0.000005311 0.000001836 -0.000002643 -0.000010535 0.000003314 -0.000007794 0.000023267 0.000000841 -0.000021329 -0.000003642 -0.000007119 0.000001100 -0.000014627 0.000001333 0.000004098 -0.000004616 -0.000005750 0.000011303 -0.000013629 -0.000003350 -0.000034812 0.000005084 -0.000000895 0.000001298 -0.000001236 -0.000000729 -0.000008472 -0.000007744 0.000005110 -0.000011458 0.000001668 0.000004642 0.000004517 0.000000176 0.000005087 0.000007584 -0.000002439 0.000002418 -0.000007696 0.000010659 -0.000014506 0.000029901 0.000007828 0.000002039 0.000003928 0.000001814 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Gaussian 16 GINC-BELVIS27 APULGAR Optimization propyrisulfuron CONF18 octanol EM64L-G16RevC.01 138 C1[X(C16H18ClN7O5S)] 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 0 0 0 0 0 0 0 0 0 0 437.73309999999975 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;1;8;9;10;11;12;13;14;3;4;5;6;7;2;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0S0O0O0O0O0O0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.1088,-.2463,1.1718;-2.0219,-1.6155,-.2286;-1.6704,-1.8262,-1.6314;-2.9718,-2.5023,.4238;-1.2784,-1.1824,2.6733;3.1168,-1.1412,-1.8547;5.4568,-.1284,2.0648;-1.8078,1.1162,-.3549;-.5669,1.0688,-.8678;-3.7198,1.9284,.4938;-.5353,-1.6689,.5515;.9501,-1.0587,2.2511;2.0293,-1.1535,.1773;3.2004,-.6049,2.1744;-2.5809,.0282,.0099;-.0109,2.2384,-1.1137;1.3636,2.1983,-1.7197;-2.5346,2.2525,-.0439;1.3177,2.1057,-3.2565;-.6756,3.4764,-.8636;-1.9333,3.4926,-.3246;-3.7454,.5898,.5324;2.7174,1.9993,-3.8613;-.3617,-1.2943,1.8755;2.1105,-.9416,1.4886;3.1545,-.9829,-.5293;4.316,-.4612,1.4509;4.3593,-.6329,.0671;1.8526,-1.4906,-2.47;5.4451,.0563,3.4982;1.9131,3.096,-1.4218;1.8999,1.3354,-1.3208;.7996,2.9843,-3.6568;.7211,1.2323,-3.5391;-.1611,4.3994,-1.0983;-2.4687,4.4075,-.1057;3.2402,1.1138,-3.4866;2.6689,1.9256,-4.9518;3.3239,2.8763,-3.6118;1.0588,-.8469,3.2365;5.2676,-.5,-.5018;1.0892,-.7496,-2.2365;1.532,-2.4804,-2.1399;2.0555,-1.5021,-3.5388;4.7725,.8693,3.7766;6.4716,.3118,3.7546;5.1475,-.8643,4.0028;.2937,-1.5524,-.0583; Optimization propyrisulfuron 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 39 40 41 42 43 44 45 46 47 48 35 32 16 16 16 16 16 14 14 14 14 14 14 14 12 12 12 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 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 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 3 0 0 0 0 0 0 2 2 2 2 2 2 2 0 0 0 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 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sulfonylurea/propyrisulfuron/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 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 2 2 2 5 6 6 7 7 8 8 8 9 10 10 11 11 12 12 12 13 13 14 14 15 16 16 17 17 17 18 19 19 19 20 20 21 23 23 23 26 27 28 29 29 29 30 30 30 22 3 4 11 15 24 26 29 27 30 9 15 18 16 18 22 24 48 24 25 40 25 26 25 27 22 17 20 19 31 32 21 23 33 34 21 35 36 37 38 39 28 28 41 42 43 44 45 46 47 1.7225 1.4615 1.4541 1.6797 1.7525 1.2204 1.3353 1.4487 1.3376 1.4453 1.3436 1.3836 1.3842 1.3182 1.3412 1.3394 1.3869 1.0357 1.3848 1.3933 1.0138 1.3308 1.3395 1.331 1.3375 1.3944 1.5027 1.4272 1.5403 1.0938 1.0915 1.4065 1.5285 1.0957 1.0948 1.3685 1.0826 1.0824 1.0944 1.094 1.0951 1.3891 1.395 1.08 1.0892 1.0915 1.0879 1.0913 1.0885 1.0912 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 3 3 3 4 4 11 26 27 9 9 15 8 18 2 2 24 24 24 25 25 25 2 2 8 9 9 17 16 16 16 19 19 31 8 8 10 17 17 17 23 23 33 16 16 21 18 18 20 1 1 10 19 19 19 37 37 38 5 5 11 12 12 13 6 6 13 7 7 14 26 26 27 6 6 6 42 42 43 7 7 7 45 45 46 2 2 2 2 2 2 6 7 8 8 8 9 10 11 11 11 12 12 12 13 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 4 11 15 11 15 15 29 30 15 18 18 16 22 24 48 48 25 40 40 26 27 8 22 22 17 20 20 19 31 32 31 32 32 10 21 21 23 33 34 33 34 34 21 35 35 20 36 36 10 15 15 37 38 39 38 39 39 11 12 12 13 14 14 13 28 28 14 28 28 27 41 41 42 43 44 43 44 44 45 46 47 46 47 47 119.9911 103.2004 110.0306 110.5134 107.6136 104.4139 118.3475 118.6911 126.0771 126.8458 107.0356 115.43 105.6602 123.0599 115.5565 115.5624 130.9043 113.6246 115.1565 116.6337 115.5589 121.5666 134.0344 104.3988 115.9348 122.7198 121.3193 112.1294 109.1364 108.8556 109.6337 109.3753 107.6006 110.8324 117.0351 132.1317 111.8193 109.2918 108.7686 110.1379 109.957 106.7232 120.4888 118.7015 120.8063 117.4537 119.566 122.9792 120.726 127.2031 112.0709 110.9958 111.0072 111.177 107.9326 107.7824 107.7954 123.7021 121.2421 115.0537 118.3617 114.912 126.7207 118.9968 118.7173 122.2826 119.3291 117.3515 123.3181 115.4661 122.2933 122.2404 110.8821 110.2765 104.8971 110.2533 110.3945 110.0197 110.6816 104.8305 110.6703 110.2666 110.0262 110.2628 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 3 3 4 4 15 15 3 3 4 4 11 11 29 29 26 26 26 30 30 27 27 27 15 18 9 9 18 18 9 9 15 15 8 8 22 22 18 18 2 2 48 48 25 25 40 40 24 24 40 40 26 26 25 25 27 27 25 25 2 2 8 8 9 9 9 20 20 20 9 9 17 17 16 16 16 31 31 31 32 32 32 8 8 10 10 17 17 17 33 33 33 34 34 34 16 16 35 35 6 6 13 13 7 7 14 14 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 26 26 26 26 27 27 27 27 11 11 11 11 11 11 15 15 15 15 15 15 26 26 29 29 29 27 27 30 30 30 9 9 15 15 15 15 18 18 18 18 16 16 18 18 22 22 24 24 24 24 24 24 24 24 25 25 25 25 25 25 26 26 25 25 27 27 22 22 22 22 17 17 17 17 17 17 20 20 20 20 19 19 19 19 19 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 23 21 21 21 21 28 28 28 28 28 28 28 28 24 48 24 48 24 48 8 22 8 22 8 22 13 28 42 43 44 14 28 45 46 47 16 16 2 22 2 22 10 21 10 21 17 20 8 21 1 15 5 12 5 12 5 11 5 11 13 14 13 14 12 14 6 28 12 13 7 28 1 10 1 10 19 31 32 19 31 32 21 35 21 35 23 33 34 23 33 34 23 33 34 20 36 20 36 37 38 39 37 38 39 37 38 39 18 36 18 36 27 41 27 41 26 41 26 41 168.8785 17.0023 -61.6308 146.493 53.8205 -98.0557 -55.5039 124.283 172.1224 -8.0908 54.6573 -125.5559 0.074 -179.2756 57.4097 -64.9974 176.5823 0.4148 -179.9826 -61.3991 179.7218 60.8529 -178.5731 -1.2233 -2.5899 177.5683 179.628 -0.2138 -177.8306 1.8736 -0.0706 179.6336 -178.5232 -0.362 0.3361 -179.3086 179.5932 -0.4852 17.0006 -163.5084 168.8752 -11.6338 -169.7774 10.7179 3.3581 -176.1466 -4.339 174.8607 -177.3903 1.8094 177.5755 -1.519 -177.8711 1.4543 -178.6428 0.4786 -179.7627 0.6597 0.5439 -179.3715 -179.6435 0.4411 86.935 -151.3934 -34.2178 -91.2541 30.4174 147.593 1.2124 -179.448 179.2767 -1.3837 -177.3251 60.463 -55.7007 61.2885 -60.9234 -177.087 -56.4721 -178.6839 65.1524 -0.8732 179.4795 178.754 -0.8933 59.4638 179.5068 -60.5027 -178.8102 -58.7672 61.2233 -61.4733 58.5697 178.5602 -0.5106 179.1237 -179.8362 -0.2019 178.8649 -0.9756 -0.4622 179.6973 179.7625 -0.3969 -0.6521 179.1885 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00247 0.00263 0.00333 0.00454 0.00472 0.00509 0.00609 0.00657 0.00807 0.00965 0.01077 0.01155 0.01262 0.01454 0.01560 0.01647 0.01840 0.01931 0.02114 0.02174 0.02393 0.02495 0.02548 0.02815 0.03230 0.03656 0.03859 0.03980 0.04194 0.04258 0.04391 0.04513 0.04563 0.04570 0.04699 0.05133 0.05493 0.07031 0.07292 0.07723 0.08260 0.08304 0.08405 0.08431 0.10109 0.10247 0.10649 0.10713 0.10894 0.11506 0.11893 0.12079 0.12268 0.12529 0.12682 0.12808 0.12885 0.13743 0.15060 0.15809 0.16327 0.17184 0.17777 0.18094 0.18592 0.18731 0.18824 0.18970 0.19078 0.19380 0.19569 0.19982 0.20214 0.20875 0.21409 0.21479 0.21978 0.22057 0.23151 0.23414 0.23616 0.24484 0.24798 0.25106 0.26017 0.27050 0.27699 0.28875 0.29184 0.29864 0.30083 0.31481 0.31688 0.32450 0.32783 0.32894 0.33068 0.33183 0.33487 0.33782 0.33802 0.33992 0.34061 0.34250 0.34406 0.34536 0.34746 0.34912 0.35366 0.35534 0.35877 0.35913 0.36367 0.36447 0.36883 0.37931 0.39021 0.39419 0.40107 0.40922 0.42681 0.42854 0.43997 0.45766 0.46138 0.48867 0.51053 0.52339 0.52610 0.55491 0.55796 0.57529 0.57811 0.60258 0.63538 0.79788 1.05073 1.74960 Angle between quadratic step and forces= 70.59 degrees. 1 2 0.00040502 0.00000022 0.00000004 0.00000001 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 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 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 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 3.25514 2.76184 2.74779 3.17409 3.31178 2.30623 2.52336 2.73774 2.52772 2.73130 2.53911 2.61460 2.61574 2.49104 2.53454 2.53107 2.62081 1.95721 2.61684 2.63303 1.91579 2.51487 2.53135 2.51529 2.52743 2.63507 2.83966 2.69703 2.91078 2.06700 2.06263 2.65782 2.88843 2.07055 2.06883 2.58602 2.04575 2.04539 2.06820 2.06737 2.06941 2.62509 2.63624 2.04088 2.05829 2.06266 2.05588 2.06221 2.05688 2.06207 2.09424 1.80119 1.92040 1.92882 1.87821 1.82237 2.06555 2.07155 2.20046 2.21388 1.86812 2.01463 1.84412 2.14780 2.01684 2.01694 2.28471 1.98312 2.00986 2.03564 2.01688 2.12174 2.33934 1.82210 2.02344 2.14186 2.11742 1.95703 1.90479 1.89989 1.91347 1.90896 1.87799 1.93439 2.04265 2.30613 1.95162 1.90750 1.89837 1.92227 1.91911 1.86267 2.10293 2.07173 2.10847 2.04995 2.08682 2.14639 2.10707 2.22011 1.95601 1.93724 1.93744 1.94041 1.88378 1.88116 1.88138 2.15901 2.11607 2.00807 2.06580 2.00559 2.21169 2.07689 2.07201 2.13423 2.08268 2.04817 2.15231 2.01526 2.13442 2.13350 1.93526 1.92469 1.83080 1.92428 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0.00003 -0.00005 0.00001 -0.00005 0.00001 0.00003 0.00003 0.00001 0.00001 0.00002 0.00005 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00003 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00006 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00004 -0.00004 0.00001 -0.00002 -0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00005 -0.00006 0.00000 -0.00000 0.00000 -0.00001 -0.00004 0.00003 0.00002 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00000 -0.00000 -0.00001 -0.00002 0.00003 0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00003 -0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00004 0.00002 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3.17416 3.31181 2.30623 2.52339 2.73769 2.52773 2.73125 2.53911 2.61462 2.61577 2.49105 2.53455 2.53109 2.62087 1.95720 2.61684 2.63304 1.91580 2.51489 2.53138 2.51530 2.52745 2.63508 2.83968 2.69704 2.91077 2.06701 2.06263 2.65783 2.88845 2.07055 2.06883 2.58602 2.04575 2.04540 2.06820 2.06737 2.06941 2.62509 2.63625 2.04088 2.05831 2.06265 2.05589 2.06222 2.05689 2.06208 2.09424 1.80119 1.92039 1.92881 1.87822 1.82237 2.06561 2.07155 2.20049 2.21387 1.86812 2.01464 1.84412 2.14777 2.01683 2.01693 2.28470 1.98311 2.00986 2.03564 2.01688 2.12178 2.33930 1.82211 2.02342 2.14186 2.11744 1.95703 1.90480 1.89988 1.91346 1.90901 1.87793 1.93439 2.04264 2.30614 1.95161 1.90746 1.89840 1.92229 1.91911 1.86268 2.10292 2.07173 2.10847 2.04996 2.08681 2.14639 2.10705 2.22013 1.95600 1.93724 1.93744 1.94039 1.88380 1.88117 1.88138 2.15903 2.11606 2.00806 2.06580 2.00559 2.21170 2.07691 2.07198 2.13423 2.08267 2.04818 2.15231 2.01527 2.13441 2.13350 1.93529 1.92472 1.83082 1.92423 1.92669 1.92022 1.93177 1.82966 1.93157 1.92451 1.92030 1.92444 2.94778 0.29715 -1.07537 2.55718 0.93964 -1.71099 -0.96894 2.16966 3.00387 -0.14071 0.95373 -2.19085 0.00130 -3.12879 1.00184 -1.13455 3.08176 0.00716 -3.14138 -1.07154 3.13680 1.06215 -3.11688 -0.02136 -0.04477 3.09904 3.13538 -0.00399 -3.10370 0.03273 -0.00105 3.13538 -3.11579 -0.00632 0.00585 -3.12954 3.13477 -0.00863 0.29650 -2.85373 2.94711 -0.20312 -2.96298 0.18702 0.05862 -3.07457 -0.07593 3.05186 -3.09605 0.03174 3.09958 -0.02640 -3.10445 0.02521 -3.11808 0.00836 -3.13754 0.01144 0.00865 -3.13100 -3.13558 0.00797 1.51679 -2.64282 -0.59779 -1.59316 0.53041 2.57544 0.02116 -3.13190 3.12894 -0.02413 -3.09466 1.05553 -0.97191 1.06992 -1.06307 -3.09051 -0.98535 -3.11834 1.13741 -0.01527 3.13255 3.11982 -0.01554 1.03803 3.13320 -1.05577 -3.12068 -1.02551 1.06870 -1.07275 1.02242 3.11663 -0.00890 3.12624 -3.13878 -0.00364 3.12174 -0.01705 -0.00796 3.13645 3.13748 -0.00692 -0.01136 3.12742 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.001592 0.000405 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.296224e-08 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 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 2 2 2 5 6 6 7 7 8 8 8 9 10 10 11 11 12 12 12 13 13 14 14 15 16 16 17 17 17 18 19 19 19 20 20 21 23 23 23 26 27 28 29 29 29 30 30 30 22 3 4 11 15 24 26 29 27 30 9 15 18 16 18 22 24 48 24 25 40 25 26 25 27 22 17 20 19 31 32 21 23 33 34 21 35 36 37 38 39 28 28 41 42 43 44 45 46 47 1.7225 1.4615 1.4541 1.6797 1.7525 1.2204 1.3353 1.4487 1.3376 1.4453 1.3436 1.3836 1.3842 1.3182 1.3412 1.3394 1.3869 1.0357 1.3848 1.3933 1.0138 1.3308 1.3395 1.331 1.3375 1.3944 1.5027 1.4272 1.5403 1.0938 1.0915 1.4065 1.5285 1.0957 1.0948 1.3685 1.0826 1.0824 1.0944 1.094 1.0951 1.3891 1.395 1.08 1.0892 1.0915 1.0879 1.0913 1.0885 1.0912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 3 3 3 4 4 11 26 27 9 9 15 8 18 2 2 24 24 24 25 25 25 2 2 8 9 9 17 16 16 16 19 19 31 8 8 10 17 17 17 23 23 33 16 16 21 18 18 20 1 1 10 19 19 19 37 37 38 5 5 11 12 12 13 6 6 13 7 7 14 26 26 27 6 6 6 42 42 43 7 7 7 45 45 46 2 2 2 2 2 2 6 7 8 8 8 9 10 11 11 11 12 12 12 13 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 4 11 15 11 15 15 29 30 15 18 18 16 22 24 48 48 25 40 40 26 27 8 22 22 17 20 20 19 31 32 31 32 32 10 21 21 23 33 34 33 34 34 21 35 35 20 36 36 10 15 15 37 38 39 38 39 39 11 12 12 13 14 14 13 28 28 14 28 28 27 41 41 42 43 44 43 44 44 45 46 47 46 47 47 119.9911 103.2004 110.0306 110.5134 107.6136 104.4139 118.3475 118.6911 126.0771 126.8458 107.0356 115.43 105.6602 123.0599 115.5565 115.5624 130.9043 113.6246 115.1565 116.6337 115.5589 121.5666 134.0344 104.3988 115.9348 122.7198 121.3193 112.1294 109.1364 108.8556 109.6337 109.3753 107.6006 110.8324 117.0351 132.1317 111.8193 109.2918 108.7686 110.1379 109.957 106.7232 120.4888 118.7015 120.8063 117.4537 119.566 122.9792 120.726 127.2031 112.0709 110.9958 111.0072 111.177 107.9326 107.7824 107.7954 123.7021 121.2421 115.0537 118.3617 114.912 126.7207 118.9968 118.7173 122.2826 119.3291 117.3515 123.3181 115.4661 122.2933 122.2404 110.8821 110.2765 104.8971 110.2533 110.3945 110.0197 110.6816 104.8305 110.6703 110.2666 110.0262 110.2628 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3 3 4 4 15 15 3 3 4 4 11 11 29 29 26 26 26 30 30 27 27 27 15 18 9 9 18 18 9 9 15 15 8 8 22 22 18 18 2 2 48 48 25 25 40 40 24 24 40 40 26 26 25 25 27 27 25 25 2 2 8 8 9 9 9 20 20 20 9 9 17 17 16 16 16 31 31 31 32 32 32 8 8 10 10 17 17 17 33 33 33 34 34 34 16 16 35 35 6 6 13 13 7 7 14 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 26 26 26 26 27 27 27 11 11 11 11 11 11 15 15 15 15 15 15 26 26 29 29 29 27 27 30 30 30 9 9 15 15 15 15 18 18 18 18 16 16 18 18 22 22 24 24 24 24 24 24 24 24 25 25 25 25 25 25 26 26 25 25 27 27 22 22 22 22 17 17 17 17 17 17 20 20 20 20 19 19 19 19 19 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 23 21 21 21 21 28 28 28 28 28 28 28 24 48 24 48 24 48 8 22 8 22 8 22 13 28 42 43 44 14 28 45 46 47 16 16 2 22 2 22 10 21 10 21 17 20 8 21 1 15 5 12 5 12 5 11 5 11 13 14 13 14 12 14 6 28 12 13 7 28 1 10 1 10 19 31 32 19 31 32 21 35 21 35 23 33 34 23 33 34 23 33 34 20 36 20 36 37 38 39 37 38 39 37 38 39 18 36 18 36 27 41 27 41 26 41 26 168.8785 17.0023 -61.6308 146.493 53.8205 -98.0557 -55.5039 124.283 172.1224 -8.0908 54.6573 -125.5559 0.074 -179.2756 57.4097 -64.9974 176.5823 0.4148 -179.9826 -61.3991 179.7218 60.8529 -178.5731 -1.2233 -2.5899 177.5683 179.628 -0.2138 -177.8306 1.8736 -0.0706 179.6336 -178.5232 -0.362 0.3361 -179.3086 179.5932 -0.4852 17.0006 -163.5084 168.8752 -11.6338 -169.7774 10.7179 3.3581 -176.1466 -4.339 174.8607 -177.3903 1.8094 177.5755 -1.519 -177.8711 1.4543 -178.6428 0.4786 -179.7627 0.6597 0.5439 -179.3715 -179.6435 0.4411 86.935 -151.3934 -34.2178 -91.2541 30.4174 147.593 1.2124 -179.448 179.2767 -1.3837 -177.3251 60.463 -55.7007 61.2885 -60.9234 -177.087 -56.4721 -178.6839 65.1524 -0.8732 179.4795 178.754 -0.8933 59.4638 179.5068 -60.5027 -178.8102 -58.7672 61.2233 -61.4733 58.5697 178.5602 -0.5106 179.1237 -179.8362 -0.2019 178.8649 -0.9756 -0.4622 179.6973 179.7625 -0.3969 -0.6521 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 814 A 784 A 784 1255 814 118 118 3563.5456919839 48 48 48 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 -0.0629042636 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.655839 0.000000 4.709264 1.461505 0.000000 3.196229 1.454066 2.524848 0.000000 4.219354 3.026756 4.370258 3.109624 0.000000 8.810299 5.410645 4.841119 6.641906 6.310465 0.000000 10.604015 7.962566 8.206266 8.908982 6.844329 4.675879 0.000000 3.883807 2.743046 3.210386 3.880063 3.838476 5.621147 7.757557 0.000000 5.149663 3.119475 3.190914 4.494933 4.255996 4.407622 6.805777 1.343637 0.000000 2.668094 3.995518 4.776377 4.493942 4.515270 7.853418 9.534612 2.243953 3.540295 0.000000 4.829697 1.679656 2.465441 2.578229 2.300244 4.405192 6.369394 3.193428 3.083883 4.804692 0.000000 6.207731 3.910445 4.746620 4.561177 2.271570 4.643076 4.605482 4.373501 4.068731 5.815376 2.338283 0.000000 7.264000 4.097630 4.172809 5.185679 4.143922 2.304684 4.044912 4.489865 3.573659 6.530743 2.642542 2.339692 0.000000 8.377186 5.836785 6.300902 6.690342 4.543357 4.065503 2.308810 5.868733 5.123335 7.558484 4.209711 2.296835 2.379276 0.000000 2.795748 1.752518 2.638547 2.593804 3.202478 6.107965 8.297704 1.383586 2.430873 2.267580 2.712571 4.321130 4.762190 6.205560 0.000000 6.114457 4.436260 4.420784 5.797000 5.258327 4.664026 6.752851 2.250361 1.318199 4.054117 4.279621 4.807902 4.163457 5.404488 3.570989 0.000000 7.498643 5.313233 5.040840 6.744341 6.140680 3.774160 6.040760 3.618244 2.393394 5.550942 4.870287 5.152259 3.908527 5.137698 4.822799 1.502684 0.000000 3.788024 3.906250 4.461305 4.797730 4.556290 6.836219 8.601047 1.384190 2.439653 1.341220 4.441770 5.326711 5.699046 6.780511 2.225408 2.741089 4.243449 0.000000 8.151243 5.845430 5.199028 7.292366 7.260478 3.967928 7.102158 4.378091 3.214482 6.282704 5.672964 6.362550 4.787511 6.355105 5.494001 2.524771 1.540319 5.018211 0.000000 6.136376 5.305022 5.449483 6.532569 5.880231 6.056915 7.692630 2.666657 2.410066 3.675010 5.338186 5.736763 5.462217 6.396031 4.035168 1.427207 2.554326 2.371811 3.402657 0.000000 5.128633 5.109824 5.483342 6.130056 5.592168 7.022607 8.569485 2.379893 2.835024 2.511550 5.418829 5.971829 6.127092 7.027795 3.540207 2.427236 3.806730 1.406457 4.592252 1.368461 0.000000 1.722547 2.900511 3.850285 3.189260 3.716219 7.468817 9.356535 2.195045 3.506076 1.339386 3.925151 5.264894 6.042544 7.236514 1.394418 4.401534 5.810367 2.136034 6.502924 4.438949 3.527610 0.000000 9.572123 6.980315 6.233778 8.425791 8.294050 3.748193 6.866647 5.792485 4.540215 7.772339 6.596124 7.059442 5.169546 6.591321 6.851488 3.879462 2.541461 6.497695 1.528494 4.762415 6.030561 7.940924 0.000000 4.912055 2.699295 3.780740 3.221635 1.220406 5.102669 5.937246 3.588306 3.626472 4.854982 1.386875 1.384773 2.936107 3.640521 3.186503 4.640878 5.300925 4.580892 6.381023 5.509946 5.497664 4.099084 7.296514 0.000000 7.259630 4.525405 4.981225 5.422083 3.598054 3.497151 3.491624 4.794389 4.094180 6.574048 2.899552 1.393341 1.330813 1.331034 5.013554 4.624342 4.550822 5.841838 5.694819 5.728270 6.269150 6.127827 6.135067 2.527015 0.000000 8.468699 5.223542 5.020517 6.383436 5.472392 1.335306 3.572178 5.390858 4.262896 7.535094 3.905536 3.548990 1.339535 2.730435 5.848690 4.553884 3.839839 6.562670 4.511213 5.887789 6.779227 7.155992 4.492978 4.271246 2.272378 0.000000 9.431424 6.657455 6.870309 7.637585 5.771652 3.581474 1.337613 6.576505 5.617777 8.437997 5.079628 3.510887 2.707409 1.337459 7.062761 5.708496 5.083515 7.518560 6.143167 6.765869 7.605214 8.181305 6.068685 4.770267 2.257553 2.354218 0.000000 9.540170 6.463125 6.377004 7.574051 6.235194 2.344201 2.334530 6.424221 5.294942 8.486046 5.026404 4.071009 2.389924 2.405133 6.971770 5.360679 4.492475 7.474130 5.272346 6.565192 7.534588 8.209521 5.005661 5.098560 2.678260 1.389136 1.395040 0.000000 7.954457 4.477897 3.636991 5.716027 6.029289 1.448748 5.950692 4.966745 3.869303 7.178129 3.855316 4.825950 2.674552 4.916518 5.302137 4.383828 3.796109 6.256564 3.719996 5.800300 6.615808 6.684302 3.855265 4.881097 4.004854 2.391444 4.743549 3.668232 0.000000 10.811558 8.511182 8.971542 9.318946 6.886270 5.958923 1.445339 8.281011 7.498748 9.824778 6.886604 4.796192 4.915271 2.688567 8.751316 7.469901 6.962296 9.002498 8.176950 8.257411 8.992426 9.671901 8.085713 6.178752 4.019231 4.748489 2.394687 3.664267 7.135774 0.000000 8.197906 6.253492 6.092084 7.655661 6.727580 4.426021 5.925483 4.347779 3.250655 6.063171 5.709014 5.628352 4.541887 5.318497 5.626399 2.128877 1.093809 4.732000 2.168229 2.675380 4.019494 6.489816 2.792972 5.943133 4.981096 4.355983 5.165237 4.701581 4.705213 6.776535 0.000000 7.605151 5.028121 4.779145 6.442503 5.691604 2.810596 5.124122 3.837811 2.522209 5.935113 4.296756 4.403637 2.907905 4.203877 4.853566 2.123576 1.091495 4.704932 2.163208 3.380235 4.509974 5.988286 2.750142 4.716609 3.622413 2.752259 4.092340 3.442199 3.051165 6.117782 1.763461 0.000000 8.286271 6.393124 5.774443 7.808826 7.858110 5.063273 8.007231 4.603392 3.648982 6.226322 6.414371 7.160384 5.773567 7.255986 5.797445 2.771395 2.165242 4.970442 1.095685 3.196945 4.339449 6.628665 2.165638 7.089460 6.603499 5.573618 7.093994 6.294649 4.747854 9.019330 2.499492 3.063734 0.000000 7.639903 5.156963 4.325913 6.579531 6.958696 3.769634 7.462075 4.068007 2.970132 6.039090 5.170005 6.231159 4.606020 6.493597 4.994842 2.725938 2.157835 4.884365 1.094779 3.761000 4.742172 6.077772 2.162665 6.072376 5.651041 4.459517 6.378948 5.451582 3.136501 8.557061 3.062158 2.514208 1.757668 0.000000 7.156651 6.356041 6.428169 7.606013 6.828699 6.481889 7.878323 3.747564 3.363230 4.615788 6.299788 6.499570 6.104136 6.859574 5.117725 2.166302 2.748729 3.369685 3.479296 1.082563 2.135892 5.479027 4.656189 6.426663 6.354428 6.347130 7.082971 6.864100 6.374099 8.451058 2.470995 3.699365 3.077513 4.094649 0.000000 5.500908 6.040808 6.467162 6.948260 6.355035 8.065028 9.386178 3.366175 3.917255 2.840808 6.410367 6.864524 7.158026 7.903271 4.382185 3.429563 4.708727 2.156840 5.437175 2.157950 1.082375 4.075692 6.841060 6.393277 7.219644 7.801027 8.494683 8.488620 7.684509 9.723670 4.759502 5.477160 5.031685 5.660854 2.512154 0.000000 9.656999 6.764156 6.016620 8.182716 7.977172 2.786328 6.105331 5.940590 4.621045 8.059059 6.189051 6.548674 4.475637 5.916345 6.876680 4.179125 2.796401 6.818863 2.175513 5.272133 6.513252 8.076182 1.094442 6.893802 5.500361 3.626188 5.293087 4.114876 3.121202 7.400555 3.154905 2.556605 3.079636 2.522392 5.297885 7.407483 0.000000 10.134530 7.539987 6.627979 8.962168 9.131402 4.381515 7.824564 6.467432 5.280445 8.394594 7.312521 7.983766 6.016401 7.580793 7.468449 4.691473 3.496364 7.160317 2.175326 5.504897 6.711687 8.544146 1.094004 8.134049 7.071837 5.315355 7.028741 5.881494 4.300650 9.088671 3.794930 3.758129 2.508408 2.503977 5.383062 7.485960 1.769733 0.000000 10.185532 7.758890 7.139945 9.211491 8.783925 4.389867 6.767738 6.327739 5.092633 8.207782 7.272256 7.449316 5.680925 6.753882 7.489610 4.215249 2.807598 6.887718 2.178267 4.889653 6.230887 8.507432 1.095084 7.815856 6.485620 4.942076 6.144447 5.188551 4.747459 7.937574 2.614317 3.106567 2.526983 3.079320 4.558745 6.942039 1.768917 1.768708 0.000000 6.531716 4.699810 5.666114 5.186254 2.427408 5.499275 4.607809 4.996927 4.812245 6.169209 3.228993 1.013795 3.224092 2.402707 4.942057 5.439427 5.824933 5.768817 7.137526 6.205555 6.361244 5.697042 7.825015 2.017563 2.042087 4.311822 3.734527 4.580836 5.797346 4.485981 6.162442 5.122391 7.890667 7.095504 6.913955 7.156933 7.335072 8.793553 8.117414 0.000000 10.513573 7.379374 7.153363 8.529547 7.307329 2.620525 2.600298 7.259127 6.052714 9.362704 6.012419 5.150804 3.372605 3.383294 7.882795 5.977879 4.899460 8.286062 5.475334 7.159807 8.235586 9.137272 4.902621 6.162090 3.758216 2.167740 2.172554 1.079987 4.064107 4.042480 5.002925 3.921746 6.485087 5.735483 7.336869 9.170061 3.952638 5.695432 4.984886 5.639977 0.000000 7.091270 3.802710 3.023368 5.161504 5.468035 2.100037 6.161454 3.926200 2.814716 6.144342 3.355157 4.500363 2.621732 4.892303 4.372745 3.376303 3.005481 5.191568 3.040677 4.781077 5.548693 5.730091 3.584364 4.394331 3.867361 2.689661 4.908369 4.001682 1.089199 7.246440 4.016360 2.417321 4.005418 2.400095 5.419563 6.617801 3.108369 4.126095 4.475795 5.473981 4.531003 0.000000 7.749819 4.126917 3.307880 5.182436 5.722805 2.094348 6.214163 5.222709 4.315097 7.345418 3.489394 4.651954 2.716148 4.991475 5.275472 5.069586 4.700562 6.582611 4.724943 6.479620 7.140082 6.664674 4.943272 4.595262 3.983581 2.732942 4.972060 4.034540 1.091512 7.316845 5.635288 3.920064 5.718397 4.049629 7.161239 8.221111 4.201163 5.348954 5.837079 5.639014 4.534286 1.789096 0.000000 8.665738 5.253169 4.198302 6.478959 7.057457 2.023080 6.697493 5.649643 4.540963 7.834792 4.844646 5.911099 3.732511 5.895500 6.035813 4.913484 4.181007 6.883325 3.693258 6.276988 7.154636 7.389214 3.577938 5.932998 5.058875 3.245664 5.575832 4.366375 1.087927 7.964797 5.063956 3.604893 4.660327 3.042606 6.759933 8.196203 2.872109 3.757830 4.558971 6.879516 4.532614 1.787686 1.785509 0.000000 10.279559 8.269131 8.833072 9.087455 6.483801 6.204359 2.096185 7.773667 7.079419 9.166018 6.709410 4.544708 4.956936 2.685406 8.304598 6.976345 6.602663 8.360705 7.932740 7.616329 8.286667 9.118988 7.989828 5.886862 3.949703 4.958733 2.718007 4.023367 7.287975 1.091277 6.336951 5.869532 8.689732 8.370425 7.782417 8.945681 7.427069 9.040142 7.791964 4.126520 4.519375 7.234942 7.531653 8.155966 0.000000 11.878120 9.577067 9.993700 10.401513 7.966492 6.695549 2.019676 9.278184 8.454603 10.821779 7.954910 5.884365 5.888837 3.746768 9.800559 8.332799 7.721336 9.965263 8.884684 9.078810 9.869206 10.716670 8.657061 7.266744 5.072027 5.570626 3.248332 4.353444 7.958036 1.088457 7.438236 6.907090 9.707905 9.333504 9.178930 10.564411 7.970015 9.636717 8.411295 5.559649 4.497367 8.123480 8.181806 8.717018 1.788437 0.000000 10.657792 8.358760 8.896871 9.023016 6.569689 6.205704 2.095986 8.443245 7.753286 9.936815 6.697264 4.552376 4.943805 2.683551 8.744558 7.900273 7.512951 9.225178 8.728490 8.742480 9.372680 9.656135 8.714954 5.921321 3.943434 4.952424 2.714117 4.020562 7.290160 1.091199 7.454631 6.612571 9.611739 8.992737 9.050377 10.133012 7.977631 9.701106 8.677600 4.159911 4.520989 7.443940 7.308695 8.175786 1.788065 1.788332 0.000000 5.692673 2.322694 2.531302 3.434869 3.173371 3.371296 5.761368 3.409661 2.875081 5.341210 1.035712 2.451112 1.796392 3.785745 3.281165 3.946706 4.239385 4.740925 4.965739 5.184209 5.521087 4.609971 5.740328 2.058087 2.463081 2.954682 4.432509 4.170121 2.872339 6.463289 5.107683 3.537403 5.812587 4.478066 6.059079 6.569086 5.248192 6.456251 6.436030 3.455301 5.103284 2.453917 2.593778 3.901312 6.374177 7.495369 6.365979 0.000000 C16H18ClN7O5S 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 0 0 0 0 0 0 0 0 0 0 437.73309999999975 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;1;8;9;10;11;12;13;14;3;4;5;6;7;2;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0S0O0O0O0O0O0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.1808,-1.2851,-.3587;2.0658,-.8794,1.5115;1.736,.114,2.5315;2.9595,-1.9808,1.8317;1.2794,-2.869,-.6296;-3.0088,.9277,2.0197;-5.3855,-1.4367,-1.2399;1.98,.9045,-.5705;.7497,1.3364,-.2461;3.908,.646,-1.689;.5616,-1.4598,1.0407;-.9313,-2.3588,-.5184;-1.9679,-.7321,.8059;-3.1562,-1.9178,-.8803;2.6941,-.0853,.0812;.2535,2.2727,-1.0302;-1.1078,2.7886,-.6575;2.751,1.3227,-1.6413;-1.0324,3.942,.3607;.9685,2.804,-2.1452;2.2136,2.3317,-2.4606;3.8714,-.2061,-.6563;-2.4219,4.4174,.7844;.3763,-2.2666,-.0721;-2.068,-1.6328,-.1687;-3.0683,-.019,1.0798;-4.2479,-1.2083,-.5744;-4.2686,-.2201,.4101;-1.7487,1.1414,2.702;-5.3968,-2.4546,-2.2659;-1.622,3.1289,-1.5609;-1.6917,1.9694,-.2341;-.4659,4.7727,-.0747;-.4705,3.6023,1.2367;.5021,3.5785,-2.7407;2.7854,2.6955,-3.3045;-2.9928,3.6028,1.2408;-2.3529,5.2301,1.5135;-2.9929,4.7858,-.0744;-1.0518,-3.0013,-1.2933;-5.1571,.3515,.6341;-.9575,1.3767,1.9914;-1.4812,.2597,3.2872;-1.9284,1.9866,3.363;-4.6938,-2.2063,-3.0629;-6.4159,-2.4535,-2.6482;-5.1528,-3.4305,-1.843;-.2476,-.8697,1.3046; 0.2010870 0.1029260 0.0883564 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= 784 RedAO= T EigKep= 1.08D-06 NBF= 784 NBsUse= 782 1.00D-06 EigRej= 9.48D-07 NBFU= 782 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= 790 790 790 790 790 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -2238.77498138116 -2238.77498138 1 2.231759691692e+03 -1.238835808336e+04 4.354338361936e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773526692 LenY= 3772863282 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= 48. Will process 49 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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. 14858 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 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= 750000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 7.84D-14 1.00D-09 XBig12= 3.76D+02 7.00D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 7.84D-14 1.00D-09 XBig12= 7.34D+01 1.62D+00. 144 vectors produced by pass 2 Test12= 7.84D-14 1.00D-09 XBig12= 7.09D-01 6.37D-02. 144 vectors produced by pass 3 Test12= 7.84D-14 1.00D-09 XBig12= 4.23D-03 3.83D-03. 144 vectors produced by pass 4 Test12= 7.84D-14 1.00D-09 XBig12= 1.47D-05 2.94D-04. 129 vectors produced by pass 5 Test12= 7.84D-14 1.00D-09 XBig12= 3.50D-08 1.64D-05. 65 vectors produced by pass 6 Test12= 7.84D-14 1.00D-09 XBig12= 5.72D-11 5.43D-07. 6 vectors produced by pass 7 Test12= 7.84D-14 1.00D-09 XBig12= 8.85D-14 2.60D-08. 2 vectors produced by pass 8 Test12= 7.84D-14 1.00D-09 XBig12= 1.49D-16 1.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 922 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 401.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 477.380 -71.139 375.201 8.189 1.626 351.907 517.809 -88.126 420.900 3.087 0.518 410.566 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT242895S 2022-03-25T01:20:34.000 -101.57603 -89.10690 -19.17880 -19.17753 -19.14721 -19.14595 -19.12341 -14.45285 -14.37951 -14.37646 -14.37190 -14.33660 -14.33260 -14.32744 -10.34287 -10.31132 -10.29692 -10.29509 -10.29245 -10.27465 -10.25859 -10.24619 -10.22171 -10.22036 -10.21985 -10.20931 -10.18480 -10.17867 -10.17002 -10.15496 -9.49071 -8.16640 -7.25566 -7.24551 -7.24476 -6.12951 -6.12864 -6.12799 -1.15740 -1.10809 -1.10514 -1.09904 -1.09075 -1.04239 -1.02622 -1.00247 -0.96078 -0.93589 -0.90888 -0.89851 -0.88475 -0.83322 -0.81123 -0.80851 -0.77721 -0.74753 -0.73565 -0.71396 -0.70567 -0.69624 -0.67402 -0.66615 -0.64565 -0.63186 -0.61748 -0.59302 -0.59019 -0.58488 -0.57241 -0.55465 -0.53900 -0.53403 -0.52695 -0.52190 -0.51216 -0.50407 -0.50155 -0.49337 -0.48536 -0.48357 -0.48236 -0.47553 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3.96638 3.98194 3.98569 3.99523 4.00493 4.05415 4.07619 4.08373 4.14144 4.17917 4.19074 4.27568 4.29251 4.31952 4.38441 4.38844 4.43235 4.49703 4.60691 4.67687 4.69254 4.74315 4.82404 4.96520 5.00636 5.03857 5.07612 5.08249 5.08822 5.10358 5.12716 5.16869 5.18824 5.23262 5.27563 5.30903 5.33653 5.36740 5.41042 5.53371 5.76852 5.82989 5.83894 8.21532 9.80526 17.36108 17.45371 17.56509 23.64953 23.73534 23.74733 23.84674 23.87734 23.89817 23.91695 23.93238 23.93647 23.95756 23.96112 23.96681 23.99368 24.00557 24.10060 24.14842 25.86156 26.16036 26.74366 35.47329 35.53512 35.59589 35.61042 35.68988 35.69218 35.73331 49.87437 49.93247 49.94776 49.97737 50.02332 189.32967 215.80263 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 39 40 41 42 43 44 45 46 47 48 Cl S O O O O O N N N N N N N C C C 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 0.540781 0.624513 -0.236531 -0.090117 -0.325409 -0.193131 -0.210163 0.815461 -0.242432 -0.018187 -0.424818 -0.409143 -0.235809 -0.190268 -0.162232 0.097989 -0.263332 -0.221700 -0.162790 -0.464420 -0.406056 -0.604834 -0.637475 0.277866 -0.028564 0.370852 0.200670 -0.479227 -0.288328 -0.264367 0.168368 0.187351 0.154324 0.162896 0.182625 0.189878 0.150362 0.155801 0.148520 0.399922 0.171599 0.181191 0.190759 0.190047 0.178035 0.184902 0.180503 0.454120 -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 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl S O O O O O N N N N N N N C C C C C C C C C C C C C C C C 0.540781 0.624513 -0.236531 -0.090117 -0.325409 -0.193131 -0.210163 0.815461 -0.242432 -0.018187 0.029302 -0.009222 -0.235809 -0.190268 -0.162232 0.097989 0.092387 -0.221700 0.154430 -0.281795 -0.216178 -0.604834 -0.182792 0.277866 -0.028564 0.370852 0.200670 -0.307628 0.273669 0.279072 0.00000 -4.48829149e+00 3.07437710e+00 -2.33862090e+00 4.77379550e+02 -7.11388886e+01 3.75201137e+02 8.18903588e+00 1.62632690e+00 3.51907172e+02 -8.1705 -4.6932 -0.0019 -0.0018 -0.0015 8.4060 18.7465 28.3758 41.2188 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.5116 28.1038 41.1134 48.4602 54.1250 62.9839 71.5975 94.7123 98.7952 108.7091 113.2355 123.3880 130.2546 155.8033 159.7774 173.1336 186.4484 191.7028 209.8427 214.4539 227.7338 233.7965 250.5078 256.3044 262.4657 268.0346 272.3820 293.7022 315.8289 333.3471 348.6161 360.7489 378.4919 390.5695 408.4898 426.3476 430.6631 443.0720 489.5852 518.8173 566.4610 576.4675 592.8027 614.2689 629.5036 631.2151 655.6714 672.7681 676.4549 693.0399 699.4993 705.7843 722.9883 751.9008 758.8173 766.4786 778.3354 789.9180 811.9902 830.6796 844.4067 859.3777 876.7693 892.4733 910.8060 925.3999 989.7860 999.9334 1002.8001 1010.3552 1019.2808 1043.5942 1045.4624 1076.8007 1101.1065 1108.2078 1117.1308 1119.7572 1156.7122 1169.9802 1175.0117 1184.4932 1212.8765 1216.2819 1218.8021 1251.7486 1254.1939 1271.9340 1287.6184 1307.0435 1317.2851 1328.1370 1329.0175 1332.8299 1372.8407 1376.0076 1385.5198 1387.9814 1402.9040 1407.8103 1438.8048 1454.8683 1473.3054 1479.0120 1480.0186 1481.3085 1482.5664 1484.0414 1485.7366 1487.9533 1495.4571 1497.6343 1501.8372 1515.7010 1529.2549 1577.7367 1589.0362 1626.7479 1650.4192 1714.8735 3016.8080 3021.9775 3048.1355 3048.7670 3054.2780 3056.6398 3080.5861 3085.8074 3107.9276 3128.2236 3138.9776 3155.7851 3162.1266 3173.0623 3202.6804 3217.8922 3232.7418 3580.2362 6.9979 5.4272 6.6462 6.5936 5.4526 3.7428 7.0122 8.2344 4.5156 4.3176 2.2267 3.4449 5.7870 6.3379 4.0552 3.8833 2.5020 2.2025 4.9016 5.0290 4.7259 2.4358 1.4764 3.7129 2.5013 3.7279 3.2281 3.7388 5.4076 4.9456 8.8886 6.0874 5.3493 5.2870 4.9369 8.0353 9.4990 5.5731 10.8485 7.0602 10.1383 6.3210 1.1737 5.4900 5.9126 6.4349 7.2745 10.2766 4.4760 3.0207 4.4727 8.0335 1.6601 8.8427 1.4094 3.1226 4.7589 3.1766 3.6662 2.3935 2.4299 3.0392 3.9690 1.4600 1.9972 6.7565 7.4323 1.3116 3.5182 8.6929 7.3903 2.8410 7.0734 2.2864 4.6907 2.4255 1.9817 2.6501 1.4041 1.2650 1.2692 1.8432 1.9202 3.0246 1.6434 2.5004 1.8877 3.0131 12.8641 2.3956 1.5290 2.8870 2.2789 4.6110 1.9929 2.7750 2.6922 2.5344 3.3859 1.2528 2.4413 6.4579 1.0975 1.3652 1.0964 1.1634 1.0612 1.0792 1.3332 1.1015 1.1436 4.3446 1.1208 2.1807 2.0347 5.2998 9.2882 5.9358 7.8761 6.8951 1.0359 1.0604 1.0803 1.0295 1.0319 1.0820 1.1015 1.1025 1.1008 1.1086 1.1060 1.1066 1.1016 1.0877 1.0905 1.0980 1.0949 1.0779 0.0010 0.0025 0.0066 0.0091 0.0094 0.0087 0.0212 0.0435 0.0260 0.0301 0.0168 0.0309 0.0578 0.0906 0.0610 0.0686 0.0512 0.0477 0.1272 0.1363 0.1444 0.0784 0.0546 0.1437 0.1015 0.1578 0.1411 0.1900 0.3178 0.3238 0.6365 0.4668 0.4515 0.4752 0.4854 0.8606 1.0380 0.6446 1.5321 1.1197 1.9167 1.2376 0.2430 1.2205 1.3805 1.5106 1.8426 2.7405 1.2068 0.8548 1.2894 2.3578 0.5113 2.9455 0.4782 1.0809 1.6986 1.1678 1.4242 0.9731 1.0208 1.3224 1.7976 0.6852 0.9762 3.4090 4.2900 0.7727 2.0845 5.2284 4.5238 1.8230 4.5551 1.5620 3.3508 1.7551 1.4571 1.9578 1.1069 1.0202 1.0324 1.5236 1.6643 2.6362 1.4383 2.3083 1.7495 2.8721 12.5662 2.4112 1.5632 3.0004 2.3715 4.8261 2.2129 3.0957 3.0450 2.8767 3.9263 1.4629 2.9776 8.0536 1.4036 1.7595 1.4150 1.5040 1.3742 1.4004 1.7339 1.4368 1.5068 5.7414 1.4894 2.9517 2.8036 7.7728 13.8181 9.2549 12.6401 11.9470 5.5547 5.7057 5.9140 5.6381 5.6718 5.9562 6.1590 6.1851 6.2649 6.3920 6.4205 6.4933 6.4900 6.4524 6.5905 6.6985 6.7417 8.1408 0.5660 0.3393 1.0141 0.2453 2.7016 1.0443 1.1450 1.0367 7.2968 0.1896 0.2326 0.7311 1.0775 1.3644 1.7857 0.0323 3.3712 1.0454 10.8622 10.7590 18.4582 6.3759 1.8154 1.1085 3.3024 3.3738 4.7101 1.3103 0.8379 7.0461 2.8898 1.1968 2.8166 15.6897 6.4699 14.1005 20.1095 7.2657 206.9625 13.3683 188.9436 35.3464 208.0571 23.9865 13.2317 52.4078 8.2540 17.3514 14.6503 0.7594 25.6614 4.5278 130.8847 81.0386 12.0461 0.4137 37.5763 10.5411 15.8897 113.0903 34.3355 14.0698 108.2690 3.1024 0.0848 16.8503 91.8320 0.4412 19.4863 29.2331 69.6536 1.8674 65.0006 20.4775 428.5071 118.8973 55.7516 50.5631 27.7548 0.8700 23.4840 398.5835 414.5159 106.6000 56.8364 373.7023 90.1830 44.6075 562.5640 16.2603 0.2474 66.3010 25.8509 517.7174 82.4619 510.8680 82.7492 594.1240 24.5904 1.5942 59.8201 365.6262 20.3347 238.4424 62.6650 52.5944 88.1290 51.7284 131.6575 3.0519 40.9378 81.1748 27.4452 160.8031 446.9777 88.9128 929.3917 1105.1193 13.2484 963.6045 48.3209 25.1266 19.0690 43.3023 25.2117 26.8532 68.9784 51.1061 33.4781 25.2376 14.3116 25.1696 352.6180 924.5970 0.1416 0.4551 4.4384 175.8755 0.06 0.02 0.08 -0.03 -0.04 -0.05 -0.02 -0.06 -0.02 -0.06 -0.07 -0.07 -0.05 0.06 -0.13 -0.03 -0.01 0.00 -0.13 -0.12 0.16 0.07 0.03 0.00 0.05 0.01 -0.04 0.12 0.07 0.09 -0.03 0.02 -0.09 -0.05 0.04 -0.08 -0.04 0.02 -0.04 -0.09 -0.04 0.04 0.03 -0.01 -0.01 0.09 0.05 -0.03 0.07 0.03 -0.08 0.12 0.07 0.06 0.02 0.02 -0.06 0.15 0.09 0.03 0.16 0.10 0.07 0.07 0.03 0.05 0.00 -0.01 -0.09 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Gaussian 16 25-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C16H18ClN7O5S)] 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 0 0 0 0 0 0 0 0 0 0 437.73309999999975 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sul #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 propyrisulfuron 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 39 40 41 42 43 44 45 46 47 48 35 32 16 16 16 16 16 14 14 14 14 14 14 14 12 12 12 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 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 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 3 0 0 0 0 0 0 2 2 2 2 2 2 2 0 0 0 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 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 814 A 784 A 784 1255 814 118 118 3563.5456919839 48 48 48 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 -0.0629042636 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.655839 0.000000 4.709264 1.461505 0.000000 3.196229 1.454066 2.524848 0.000000 4.219354 3.026756 4.370258 3.109624 0.000000 8.810299 5.410645 4.841119 6.641906 6.310465 0.000000 10.604015 7.962566 8.206266 8.908982 6.844329 4.675879 0.000000 3.883807 2.743046 3.210386 3.880063 3.838476 5.621147 7.757557 0.000000 5.149663 3.119475 3.190914 4.494933 4.255996 4.407622 6.805777 1.343637 0.000000 2.668094 3.995518 4.776377 4.493942 4.515270 7.853418 9.534612 2.243953 3.540295 0.000000 4.829697 1.679656 2.465441 2.578229 2.300244 4.405192 6.369394 3.193428 3.083883 4.804692 0.000000 6.207731 3.910445 4.746620 4.561177 2.271570 4.643076 4.605482 4.373501 4.068731 5.815376 2.338283 0.000000 7.264000 4.097630 4.172809 5.185679 4.143922 2.304684 4.044912 4.489865 3.573659 6.530743 2.642542 2.339692 0.000000 8.377186 5.836785 6.300902 6.690342 4.543357 4.065503 2.308810 5.868733 5.123335 7.558484 4.209711 2.296835 2.379276 0.000000 2.795748 1.752518 2.638547 2.593804 3.202478 6.107965 8.297704 1.383586 2.430873 2.267580 2.712571 4.321130 4.762190 6.205560 0.000000 6.114457 4.436260 4.420784 5.797000 5.258327 4.664026 6.752851 2.250361 1.318199 4.054117 4.279621 4.807902 4.163457 5.404488 3.570989 0.000000 7.498643 5.313233 5.040840 6.744341 6.140680 3.774160 6.040760 3.618244 2.393394 5.550942 4.870287 5.152259 3.908527 5.137698 4.822799 1.502684 0.000000 3.788024 3.906250 4.461305 4.797730 4.556290 6.836219 8.601047 1.384190 2.439653 1.341220 4.441770 5.326711 5.699046 6.780511 2.225408 2.741089 4.243449 0.000000 8.151243 5.845430 5.199028 7.292366 7.260478 3.967928 7.102158 4.378091 3.214482 6.282704 5.672964 6.362550 4.787511 6.355105 5.494001 2.524771 1.540319 5.018211 0.000000 6.136376 5.305022 5.449483 6.532569 5.880231 6.056915 7.692630 2.666657 2.410066 3.675010 5.338186 5.736763 5.462217 6.396031 4.035168 1.427207 2.554326 2.371811 3.402657 0.000000 5.128633 5.109824 5.483342 6.130056 5.592168 7.022607 8.569485 2.379893 2.835024 2.511550 5.418829 5.971829 6.127092 7.027795 3.540207 2.427236 3.806730 1.406457 4.592252 1.368461 0.000000 1.722547 2.900511 3.850285 3.189260 3.716219 7.468817 9.356535 2.195045 3.506076 1.339386 3.925151 5.264894 6.042544 7.236514 1.394418 4.401534 5.810367 2.136034 6.502924 4.438949 3.527610 0.000000 9.572123 6.980315 6.233778 8.425791 8.294050 3.748193 6.866647 5.792485 4.540215 7.772339 6.596124 7.059442 5.169546 6.591321 6.851488 3.879462 2.541461 6.497695 1.528494 4.762415 6.030561 7.940924 0.000000 4.912055 2.699295 3.780740 3.221635 1.220406 5.102669 5.937246 3.588306 3.626472 4.854982 1.386875 1.384773 2.936107 3.640521 3.186503 4.640878 5.300925 4.580892 6.381023 5.509946 5.497664 4.099084 7.296514 0.000000 7.259630 4.525405 4.981225 5.422083 3.598054 3.497151 3.491624 4.794389 4.094180 6.574048 2.899552 1.393341 1.330813 1.331034 5.013554 4.624342 4.550822 5.841838 5.694819 5.728270 6.269150 6.127827 6.135067 2.527015 0.000000 8.468699 5.223542 5.020517 6.383436 5.472392 1.335306 3.572178 5.390858 4.262896 7.535094 3.905536 3.548990 1.339535 2.730435 5.848690 4.553884 3.839839 6.562670 4.511213 5.887789 6.779227 7.155992 4.492978 4.271246 2.272378 0.000000 9.431424 6.657455 6.870309 7.637585 5.771652 3.581474 1.337613 6.576505 5.617777 8.437997 5.079628 3.510887 2.707409 1.337459 7.062761 5.708496 5.083515 7.518560 6.143167 6.765869 7.605214 8.181305 6.068685 4.770267 2.257553 2.354218 0.000000 9.540170 6.463125 6.377004 7.574051 6.235194 2.344201 2.334530 6.424221 5.294942 8.486046 5.026404 4.071009 2.389924 2.405133 6.971770 5.360679 4.492475 7.474130 5.272346 6.565192 7.534588 8.209521 5.005661 5.098560 2.678260 1.389136 1.395040 0.000000 7.954457 4.477897 3.636991 5.716027 6.029289 1.448748 5.950692 4.966745 3.869303 7.178129 3.855316 4.825950 2.674552 4.916518 5.302137 4.383828 3.796109 6.256564 3.719996 5.800300 6.615808 6.684302 3.855265 4.881097 4.004854 2.391444 4.743549 3.668232 0.000000 10.811558 8.511182 8.971542 9.318946 6.886270 5.958923 1.445339 8.281011 7.498748 9.824778 6.886604 4.796192 4.915271 2.688567 8.751316 7.469901 6.962296 9.002498 8.176950 8.257411 8.992426 9.671901 8.085713 6.178752 4.019231 4.748489 2.394687 3.664267 7.135774 0.000000 8.197906 6.253492 6.092084 7.655661 6.727580 4.426021 5.925483 4.347779 3.250655 6.063171 5.709014 5.628352 4.541887 5.318497 5.626399 2.128877 1.093809 4.732000 2.168229 2.675380 4.019494 6.489816 2.792972 5.943133 4.981096 4.355983 5.165237 4.701581 4.705213 6.776535 0.000000 7.605151 5.028121 4.779145 6.442503 5.691604 2.810596 5.124122 3.837811 2.522209 5.935113 4.296756 4.403637 2.907905 4.203877 4.853566 2.123576 1.091495 4.704932 2.163208 3.380235 4.509974 5.988286 2.750142 4.716609 3.622413 2.752259 4.092340 3.442199 3.051165 6.117782 1.763461 0.000000 8.286271 6.393124 5.774443 7.808826 7.858110 5.063273 8.007231 4.603392 3.648982 6.226322 6.414371 7.160384 5.773567 7.255986 5.797445 2.771395 2.165242 4.970442 1.095685 3.196945 4.339449 6.628665 2.165638 7.089460 6.603499 5.573618 7.093994 6.294649 4.747854 9.019330 2.499492 3.063734 0.000000 7.639903 5.156963 4.325913 6.579531 6.958696 3.769634 7.462075 4.068007 2.970132 6.039090 5.170005 6.231159 4.606020 6.493597 4.994842 2.725938 2.157835 4.884365 1.094779 3.761000 4.742172 6.077772 2.162665 6.072376 5.651041 4.459517 6.378948 5.451582 3.136501 8.557061 3.062158 2.514208 1.757668 0.000000 7.156651 6.356041 6.428169 7.606013 6.828699 6.481889 7.878323 3.747564 3.363230 4.615788 6.299788 6.499570 6.104136 6.859574 5.117725 2.166302 2.748729 3.369685 3.479296 1.082563 2.135892 5.479027 4.656189 6.426663 6.354428 6.347130 7.082971 6.864100 6.374099 8.451058 2.470995 3.699365 3.077513 4.094649 0.000000 5.500908 6.040808 6.467162 6.948260 6.355035 8.065028 9.386178 3.366175 3.917255 2.840808 6.410367 6.864524 7.158026 7.903271 4.382185 3.429563 4.708727 2.156840 5.437175 2.157950 1.082375 4.075692 6.841060 6.393277 7.219644 7.801027 8.494683 8.488620 7.684509 9.723670 4.759502 5.477160 5.031685 5.660854 2.512154 0.000000 9.656999 6.764156 6.016620 8.182716 7.977172 2.786328 6.105331 5.940590 4.621045 8.059059 6.189051 6.548674 4.475637 5.916345 6.876680 4.179125 2.796401 6.818863 2.175513 5.272133 6.513252 8.076182 1.094442 6.893802 5.500361 3.626188 5.293087 4.114876 3.121202 7.400555 3.154905 2.556605 3.079636 2.522392 5.297885 7.407483 0.000000 10.134530 7.539987 6.627979 8.962168 9.131402 4.381515 7.824564 6.467432 5.280445 8.394594 7.312521 7.983766 6.016401 7.580793 7.468449 4.691473 3.496364 7.160317 2.175326 5.504897 6.711687 8.544146 1.094004 8.134049 7.071837 5.315355 7.028741 5.881494 4.300650 9.088671 3.794930 3.758129 2.508408 2.503977 5.383062 7.485960 1.769733 0.000000 10.185532 7.758890 7.139945 9.211491 8.783925 4.389867 6.767738 6.327739 5.092633 8.207782 7.272256 7.449316 5.680925 6.753882 7.489610 4.215249 2.807598 6.887718 2.178267 4.889653 6.230887 8.507432 1.095084 7.815856 6.485620 4.942076 6.144447 5.188551 4.747459 7.937574 2.614317 3.106567 2.526983 3.079320 4.558745 6.942039 1.768917 1.768708 0.000000 6.531716 4.699810 5.666114 5.186254 2.427408 5.499275 4.607809 4.996927 4.812245 6.169209 3.228993 1.013795 3.224092 2.402707 4.942057 5.439427 5.824933 5.768817 7.137526 6.205555 6.361244 5.697042 7.825015 2.017563 2.042087 4.311822 3.734527 4.580836 5.797346 4.485981 6.162442 5.122391 7.890667 7.095504 6.913955 7.156933 7.335072 8.793553 8.117414 0.000000 10.513573 7.379374 7.153363 8.529547 7.307329 2.620525 2.600298 7.259127 6.052714 9.362704 6.012419 5.150804 3.372605 3.383294 7.882795 5.977879 4.899460 8.286062 5.475334 7.159807 8.235586 9.137272 4.902621 6.162090 3.758216 2.167740 2.172554 1.079987 4.064107 4.042480 5.002925 3.921746 6.485087 5.735483 7.336869 9.170061 3.952638 5.695432 4.984886 5.639977 0.000000 7.091270 3.802710 3.023368 5.161504 5.468035 2.100037 6.161454 3.926200 2.814716 6.144342 3.355157 4.500363 2.621732 4.892303 4.372745 3.376303 3.005481 5.191568 3.040677 4.781077 5.548693 5.730091 3.584364 4.394331 3.867361 2.689661 4.908369 4.001682 1.089199 7.246440 4.016360 2.417321 4.005418 2.400095 5.419563 6.617801 3.108369 4.126095 4.475795 5.473981 4.531003 0.000000 7.749819 4.126917 3.307880 5.182436 5.722805 2.094348 6.214163 5.222709 4.315097 7.345418 3.489394 4.651954 2.716148 4.991475 5.275472 5.069586 4.700562 6.582611 4.724943 6.479620 7.140082 6.664674 4.943272 4.595262 3.983581 2.732942 4.972060 4.034540 1.091512 7.316845 5.635288 3.920064 5.718397 4.049629 7.161239 8.221111 4.201163 5.348954 5.837079 5.639014 4.534286 1.789096 0.000000 8.665738 5.253169 4.198302 6.478959 7.057457 2.023080 6.697493 5.649643 4.540963 7.834792 4.844646 5.911099 3.732511 5.895500 6.035813 4.913484 4.181007 6.883325 3.693258 6.276988 7.154636 7.389214 3.577938 5.932998 5.058875 3.245664 5.575832 4.366375 1.087927 7.964797 5.063956 3.604893 4.660327 3.042606 6.759933 8.196203 2.872109 3.757830 4.558971 6.879516 4.532614 1.787686 1.785509 0.000000 10.279559 8.269131 8.833072 9.087455 6.483801 6.204359 2.096185 7.773667 7.079419 9.166018 6.709410 4.544708 4.956936 2.685406 8.304598 6.976345 6.602663 8.360705 7.932740 7.616329 8.286667 9.118988 7.989828 5.886862 3.949703 4.958733 2.718007 4.023367 7.287975 1.091277 6.336951 5.869532 8.689732 8.370425 7.782417 8.945681 7.427069 9.040142 7.791964 4.126520 4.519375 7.234942 7.531653 8.155966 0.000000 11.878120 9.577067 9.993700 10.401513 7.966492 6.695549 2.019676 9.278184 8.454603 10.821779 7.954910 5.884365 5.888837 3.746768 9.800559 8.332799 7.721336 9.965263 8.884684 9.078810 9.869206 10.716670 8.657061 7.266744 5.072027 5.570626 3.248332 4.353444 7.958036 1.088457 7.438236 6.907090 9.707905 9.333504 9.178930 10.564411 7.970015 9.636717 8.411295 5.559649 4.497367 8.123480 8.181806 8.717018 1.788437 0.000000 10.657792 8.358760 8.896871 9.023016 6.569689 6.205704 2.095986 8.443245 7.753286 9.936815 6.697264 4.552376 4.943805 2.683551 8.744558 7.900273 7.512951 9.225178 8.728490 8.742480 9.372680 9.656135 8.714954 5.921321 3.943434 4.952424 2.714117 4.020562 7.290160 1.091199 7.454631 6.612571 9.611739 8.992737 9.050377 10.133012 7.977631 9.701106 8.677600 4.159911 4.520989 7.443940 7.308695 8.175786 1.788065 1.788332 0.000000 5.692673 2.322694 2.531302 3.434869 3.173371 3.371296 5.761368 3.409661 2.875081 5.341210 1.035712 2.451112 1.796392 3.785745 3.281165 3.946706 4.239385 4.740925 4.965739 5.184209 5.521087 4.609971 5.740328 2.058087 2.463081 2.954682 4.432509 4.170121 2.872339 6.463289 5.107683 3.537403 5.812587 4.478066 6.059079 6.569086 5.248192 6.456251 6.436030 3.455301 5.103284 2.453917 2.593778 3.901312 6.374177 7.495369 6.365979 0.000000 C16H18ClN7O5S 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 0 0 0 0 0 0 0 0 0 0 437.73309999999975 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;1;8;9;10;11;12;13;14;3;4;5;6;7;2;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0S0O0O0O0O0O0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.1808,-1.2851,-.3587;2.0658,-.8794,1.5115;1.736,.114,2.5315;2.9595,-1.9808,1.8317;1.2794,-2.869,-.6296;-3.0088,.9277,2.0197;-5.3855,-1.4367,-1.2399;1.98,.9045,-.5705;.7497,1.3364,-.2461;3.908,.646,-1.689;.5616,-1.4598,1.0407;-.9313,-2.3588,-.5184;-1.9679,-.7321,.8059;-3.1562,-1.9178,-.8803;2.6941,-.0853,.0812;.2535,2.2727,-1.0302;-1.1078,2.7886,-.6575;2.751,1.3227,-1.6413;-1.0324,3.942,.3607;.9685,2.804,-2.1452;2.2136,2.3317,-2.4606;3.8714,-.2061,-.6563;-2.4219,4.4174,.7844;.3763,-2.2666,-.0721;-2.068,-1.6328,-.1687;-3.0683,-.019,1.0798;-4.2479,-1.2083,-.5744;-4.2686,-.2201,.4101;-1.7487,1.1414,2.702;-5.3968,-2.4546,-2.2659;-1.622,3.1289,-1.5609;-1.6917,1.9694,-.2341;-.4659,4.7727,-.0747;-.4705,3.6023,1.2367;.5021,3.5785,-2.7407;2.7854,2.6955,-3.3045;-2.9928,3.6028,1.2408;-2.3529,5.2301,1.5135;-2.9929,4.7858,-.0744;-1.0518,-3.0013,-1.2933;-5.1571,.3515,.6341;-.9575,1.3767,1.9914;-1.4812,.2597,3.2872;-1.9284,1.9866,3.363;-4.6938,-2.2063,-3.0629;-6.4159,-2.4535,-2.6482;-5.1528,-3.4305,-1.843;-.2476,-.8697,1.3046; 0.2010870 0.1029260 0.0883564 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= 784 RedAO= T EigKep= 1.08D-06 NBF= 784 NBsUse= 782 1.00D-06 EigRej= 9.48D-07 NBFU= 782 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= 790 790 790 790 790 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -2238.77498138100 -2238.77498138 1 2.231759690711e+03 -1.238835808358e+04 4.354338363141e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773526692 LenY= 3772863282 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. PT1624.500S 2022-03-25T01:22:22.000 -101.57603 -89.10690 -19.17880 -19.17753 -19.14721 -19.14595 -19.12341 -14.45285 -14.37951 -14.37646 -14.37190 -14.33660 -14.33260 -14.32743 -10.34287 -10.31132 -10.29692 -10.29509 -10.29245 -10.27465 -10.25859 -10.24619 -10.22171 -10.22036 -10.21985 -10.20931 -10.18480 -10.17867 -10.17002 -10.15496 -9.49071 -8.16640 -7.25566 -7.24551 -7.24476 -6.12951 -6.12864 -6.12799 -1.15740 -1.10809 -1.10514 -1.09904 -1.09075 -1.04239 -1.02622 -1.00247 -0.96078 -0.93589 -0.90888 -0.89851 -0.88475 -0.83322 -0.81123 -0.80851 -0.77721 -0.74753 -0.73565 -0.71396 -0.70567 -0.69624 -0.67402 -0.66615 -0.64565 -0.63186 -0.61748 -0.59302 -0.59019 -0.58488 -0.57241 -0.55465 -0.53900 -0.53403 -0.52695 -0.52190 -0.51216 -0.50407 -0.50155 -0.49337 -0.48536 -0.48357 -0.48236 -0.47553 -0.46679 -0.46247 -0.45554 -0.44280 -0.43976 -0.43603 -0.42993 -0.42804 -0.42313 -0.40521 -0.38870 -0.38505 -0.37879 -0.37655 -0.37553 -0.36886 -0.36641 -0.36525 -0.36231 -0.35791 -0.35310 -0.34907 -0.34422 -0.33618 -0.33412 -0.33164 -0.33043 -0.32054 -0.31056 -0.30754 -0.30439 -0.29554 -0.29285 -0.27572 -0.25985 -0.25001 -0.08032 -0.05366 -0.04272 -0.02819 -0.00452 -0.00283 0.00441 0.00822 0.01187 0.01266 0.01472 0.02478 0.02699 0.02844 0.03162 0.03351 0.03767 0.04227 0.04464 0.04893 0.05117 0.05409 0.05615 0.05979 0.06233 0.06638 0.06872 0.07330 0.07496 0.07773 0.08049 0.08276 0.08555 0.08889 0.08964 0.09123 0.09384 0.09687 0.09925 0.10546 0.10697 0.10842 0.11019 0.11383 0.11435 0.11999 0.12194 0.12731 0.12915 0.13112 0.13313 0.13656 0.13982 0.14438 0.14571 0.14828 0.14882 0.14983 0.15427 0.15644 0.15877 0.16052 0.16211 0.16692 0.16822 0.16941 0.17116 0.17673 0.17910 0.17993 0.18448 0.18655 0.18806 0.18854 0.19395 0.19713 0.19863 0.20030 0.20181 0.20429 0.20581 0.20993 0.21131 0.21369 0.21496 0.21940 0.22134 0.22286 0.22558 0.22652 0.22853 0.23410 0.23448 0.23571 0.23723 0.24041 0.24444 0.24690 0.24830 0.24953 0.25239 0.25530 0.25660 0.26118 0.26293 0.26424 0.27129 0.27280 0.27451 0.27851 0.27981 0.28151 0.28243 0.28881 0.29086 0.29343 0.29619 0.29732 0.30012 0.30375 0.30576 0.30715 0.30894 0.31146 0.31326 0.31422 0.31665 0.32030 0.32516 0.32820 0.33224 0.33530 0.33909 0.34267 0.34544 0.34638 0.34965 0.35281 0.35708 0.35736 0.36023 0.36473 0.36567 0.37016 0.37208 0.37596 0.37910 0.38709 0.38899 0.38953 0.39199 0.39633 0.39918 0.40546 0.40664 0.41429 0.41501 0.41999 0.42281 0.42468 0.42875 0.43595 0.43788 0.44015 0.44532 0.44939 0.45473 0.46480 0.47051 0.47352 0.47413 0.48106 0.48187 0.48901 0.49348 0.49699 0.50156 0.50994 0.51427 0.51559 0.51866 0.52716 0.53140 0.53258 0.53721 0.54325 0.54756 0.56005 0.56539 0.57129 0.57523 0.58221 0.58539 0.59421 0.60011 0.60701 0.61248 0.61613 0.62755 0.63406 0.63575 0.64182 0.64328 0.65333 0.65743 0.66128 0.66332 0.66556 0.67494 0.67928 0.68137 0.68634 0.69158 0.69815 0.70240 0.70641 0.71279 0.71569 0.72383 0.72663 0.73353 0.73377 0.73728 0.74300 0.74749 0.75038 0.75291 0.76072 0.76616 0.76825 0.77213 0.77754 0.78378 0.78517 0.79012 0.79596 0.79941 0.80619 0.81434 0.82540 0.82961 0.83455 0.84128 0.84379 0.84976 0.85978 0.86391 0.86669 0.87419 0.88690 0.89262 0.89976 0.90284 0.90843 0.91122 0.91768 0.92651 0.92837 0.92981 0.93485 0.94159 0.94429 0.95131 0.96100 0.96448 0.97831 0.97981 0.98364 0.98615 0.98725 0.99107 1.00046 1.00217 1.00807 1.01566 1.01984 1.02407 1.02914 1.03577 1.03692 1.04481 1.04799 1.05044 1.05291 1.06028 1.07352 1.07600 1.08830 1.08931 1.09783 1.10511 1.10939 1.11441 1.13439 1.13744 1.14494 1.15114 1.15770 1.16461 1.17375 1.18142 1.18799 1.19564 1.20147 1.20392 1.20700 1.21049 1.22202 1.22689 1.22947 1.23894 1.24273 1.24787 1.25191 1.25419 1.25780 1.27485 1.27915 1.28792 1.29926 1.30096 1.30571 1.31363 1.32296 1.32993 1.33547 1.34085 1.34769 1.36150 1.36627 1.37293 1.38938 1.40513 1.41005 1.41823 1.43013 1.43710 1.44541 1.44860 1.45971 1.47078 1.48045 1.49076 1.50786 1.51280 1.52350 1.52853 1.54469 1.54933 1.55327 1.55821 1.56649 1.56795 1.58255 1.59641 1.60293 1.60538 1.61067 1.61512 1.62150 1.62488 1.62974 1.63106 1.63644 1.64583 1.64870 1.66057 1.66637 1.67463 1.68215 1.69029 1.69467 1.70422 1.70783 1.70987 1.71698 1.72288 1.73002 1.73550 1.74262 1.75280 1.75485 1.76302 1.77317 1.77674 1.78229 1.78869 1.79535 1.80374 1.80748 1.81547 1.81864 1.82625 1.83249 1.84079 1.84711 1.86137 1.87078 1.87737 1.89971 1.90965 1.92074 1.93009 1.93770 1.94395 1.94688 1.95373 1.95930 1.98003 1.98687 1.99140 2.00494 2.00778 2.01968 2.02831 2.04046 2.05603 2.06642 2.07665 2.08880 2.09280 2.10854 2.11420 2.12237 2.12795 2.13329 2.13506 2.14145 2.15544 2.15642 2.17945 2.18356 2.19146 2.19824 2.20178 2.22211 2.22840 2.23710 2.24951 2.25385 2.26989 2.28166 2.30708 2.31744 2.33912 2.35849 2.36815 2.37714 2.38232 2.39611 2.40219 2.40599 2.41253 2.43006 2.43784 2.44326 2.44733 2.45672 2.48336 2.49053 2.49777 2.51821 2.52253 2.53426 2.53572 2.53726 2.54251 2.54957 2.55128 2.55729 2.56848 2.57664 2.58191 2.60467 2.60939 2.61955 2.62833 2.63897 2.65384 2.66131 2.66717 2.67129 2.68062 2.68866 2.70014 2.70463 2.71023 2.72795 2.73730 2.75414 2.75484 2.75969 2.76054 2.77404 2.78072 2.78726 2.79827 2.80335 2.80989 2.81668 2.82491 2.82801 2.83473 2.84090 2.84327 2.84464 2.85229 2.86011 2.86255 2.87018 2.87556 2.89002 2.89476 2.90298 2.91326 2.92204 2.92626 2.93431 2.93893 2.94269 2.94847 2.95834 2.96145 2.97917 2.98408 2.99705 3.00605 3.02318 3.02517 3.04756 3.04960 3.05988 3.07071 3.07372 3.08065 3.09961 3.12336 3.12795 3.14871 3.18586 3.20945 3.22110 3.22593 3.24351 3.25802 3.27814 3.30297 3.31152 3.34493 3.35132 3.38128 3.39394 3.39943 3.41548 3.42196 3.44439 3.46524 3.48706 3.51897 3.53615 3.55196 3.56954 3.59133 3.60180 3.61459 3.69182 3.70103 3.71752 3.78028 3.79092 3.79234 3.80900 3.81860 3.83084 3.83557 3.85083 3.88127 3.89146 3.89467 3.91410 3.93869 3.94619 3.95587 3.96638 3.98194 3.98569 3.99523 4.00493 4.05415 4.07619 4.08373 4.14144 4.17917 4.19074 4.27568 4.29251 4.31952 4.38441 4.38844 4.43235 4.49703 4.60691 4.67687 4.69254 4.74315 4.82404 4.96520 5.00636 5.03857 5.07612 5.08249 5.08822 5.10358 5.12716 5.16869 5.18824 5.23262 5.27563 5.30903 5.33653 5.36740 5.41042 5.53371 5.76852 5.82989 5.83894 8.21532 9.80526 17.36108 17.45371 17.56509 23.64953 23.73534 23.74733 23.84674 23.87734 23.89817 23.91695 23.93238 23.93647 23.95756 23.96112 23.96681 23.99368 24.00557 24.10060 24.14842 25.86156 26.16036 26.74366 35.47329 35.53512 35.59589 35.61042 35.68988 35.69218 35.73331 49.87437 49.93247 49.94776 49.97737 50.02332 189.32967 215.80263 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 39 40 41 42 43 44 45 46 47 48 Cl S O O O O O N N N N N N N C C C 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 0.540781 0.624513 -0.236531 -0.090117 -0.325409 -0.193131 -0.210163 0.815461 -0.242432 -0.018187 -0.424818 -0.409143 -0.235809 -0.190268 -0.162232 0.097989 -0.263332 -0.221700 -0.162790 -0.464419 -0.406056 -0.604834 -0.637475 0.277866 -0.028564 0.370852 0.200670 -0.479227 -0.288328 -0.264368 0.168368 0.187351 0.154324 0.162896 0.182625 0.189878 0.150362 0.155801 0.148520 0.399922 0.171599 0.181191 0.190759 0.190047 0.178035 0.184902 0.180503 0.454120 -0.00000 -11.4081 7.8143 -5.9442 15.0513 -209.0339 -177.4094 -184.8191 24.0421 0.9523 -2.3887 -18.6131 13.0114 5.6017 24.0421 0.9523 -2.3887 -172.4214 53.5189 -36.4962 -67.7960 -20.4365 -39.8569 -64.5058 24.2951 -50.2296 -33.1049 -10299.0513 -4444.1495 -2273.7545 281.4454 434.7761 192.6160 -26.9140 14.5143 -3.4883 -2350.0580 -2062.9814 -1012.2598 169.3403 35.7581 141.0567 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 APULGAR 2022-03-25T00:00:00.000 0 Wavefunction propyrisulfuron CONF18 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2238.7749814 RMSD=4.917e-09 Dipole=4.6753497,3.5235006,-0.8898048 Quadrupole=-15.3683375,8.8675454,6.5007921,-9.2829557,13.9230668,-3.9761398 PG=C01 [X(C16H18Cl1N7O5S1)] 0 -5.1088480303 -0.2463344003 1.1718381341 0 -2.0218894644 -1.6155420085 -0.2285605651 0 -1.6704321512 -1.8262277845 -1.6314456255 0 -2.9717964533 -2.5023041296 0.4238474825 0 -1.2784107814 -1.182419746 2.6733172787 0 3.1167738307 -1.1412015275 -1.8546654514 0 5.4568444224 -0.1284373431 2.0648015732 0 -1.8078484641 1.1162225811 -0.3548564256 0 -0.5668785874 1.0687556955 -0.8677890361 0 -3.7197699573 1.9284017051 0.4938179048 0 -0.5353050276 -1.6689478108 0.5514764202 0 0.9501361354 -1.058680394 2.2510657975 0 2.0293308883 -1.1535238716 0.1773002006 0 3.2003918978 -0.6048865461 2.1744400267 0 -2.5808615831 0.0282365021 0.0098982573 0 -0.0109034561 2.2384027545 -1.1136876313 0 1.3635905669 2.1983207075 -1.7196742381 0 -2.5345631803 2.2525125944 -0.0438691574 0 1.3176773643 2.1057205787 -3.2565220299 0 -0.6755860412 3.4763647387 -0.8635516668 0 -1.9333415252 3.4926123402 -0.3245964736 0 -3.745357666 0.5898151646 0.5323731557 0 2.7173866564 1.9993029523 -3.8613217456 0 -0.3617367651 -1.2942614163 1.8754505546 0 2.1104662151 -0.9415841319 1.488620672 0 3.1544703427 -0.9828971894 -0.529312063 0 4.3159985619 -0.4612234942 1.450852088 0 4.3592537358 -0.6328984534 0.0670914779 0 1.8526120452 -1.4906175184 -2.4700314527 0 5.4451112966 0.0563187522 3.4982354274 0 1.913097881 3.0959521155 -1.4218190539 0 1.8999446568 1.3354372803 -1.3207795369 0 0.799591005 2.9842980201 -3.6567902527 0 0.7211270363 1.2323301183 -3.5391125111 0 -0.1610533783 4.3994405614 -1.0983496561 0 -2.4687467358 4.4074622665 -0.1056734621 0 3.2401862286 1.1138185243 -3.4866208999 0 2.6688830075 1.9255674108 -4.9517595455 0 3.3238653166 2.8763128535 -3.6118301131 0 1.0587930291 -0.8468634558 3.2365135278 0 5.2675514227 -0.4999558759 -0.501848543 0 1.0892071053 -0.7496447265 -2.2365199864 0 1.5320026244 -2.4803864887 -2.1399311919 0 2.0555053958 -1.502059796 -3.5388105447 0 4.7724531657 0.8693094132 3.7765552727 0 6.4716281447 0.3117876375 3.7546266214 0 5.147472634 -0.864280712 4.0028372844 0 0.293696585 -1.5523664042 -0.0583309565 Gaussian 16 25-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C16H18ClN7O5S)] 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 0 0 0 0 0 0 0 0 0 0 437.73309999999975 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;1;8;9;10;11;12;13;14;3;4;5;6;7;2;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0S0O0O0O0O0O0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.1088,-.2463,1.1718;-2.0219,-1.6155,-.2286;-1.6704,-1.8262,-1.6314;-2.9718,-2.5023,.4238;-1.2784,-1.1824,2.6733;3.1168,-1.1412,-1.8547;5.4568,-.1284,2.0648;-1.8078,1.1162,-.3549;-.5669,1.0688,-.8678;-3.7198,1.9284,.4938;-.5353,-1.6689,.5515;.9501,-1.0587,2.2511;2.0293,-1.1535,.1773;3.2004,-.6049,2.1744;-2.5809,.0282,.0099;-.0109,2.2384,-1.1137;1.3636,2.1983,-1.7197;-2.5346,2.2525,-.0439;1.3177,2.1057,-3.2565;-.6756,3.4764,-.8636;-1.9333,3.4926,-.3246;-3.7454,.5898,.5324;2.7174,1.9993,-3.8613;-.3617,-1.2943,1.8755;2.1105,-.9416,1.4886;3.1545,-.9829,-.5293;4.316,-.4612,1.4509;4.3593,-.6329,.0671;1.8526,-1.4906,-2.47;5.4451,.0563,3.4982;1.9131,3.096,-1.4218;1.8999,1.3354,-1.3208;.7996,2.9843,-3.6568;.7211,1.2323,-3.5391;-.1611,4.3994,-1.0983;-2.4687,4.4075,-.1057;3.2402,1.1138,-3.4866;2.6689,1.9256,-4.9518;3.3239,2.8763,-3.6118;1.0588,-.8469,3.2365;5.2676,-.5,-.5018;1.0892,-.7496,-2.2365;1.532,-2.4804,-2.1399;2.0555,-1.5021,-3.5388;4.7725,.8693,3.7766;6.4716,.3118,3.7546;5.1475,-.8643,4.0028;.2937,-1.5524,-.0583; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sul #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 propyrisulfuron 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 39 40 41 42 43 44 45 46 47 48 35 32 16 16 16 16 16 14 14 14 14 14 14 14 12 12 12 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 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 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 3 0 0 0 0 0 0 2 2 2 2 2 2 2 0 0 0 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 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 814 A 784 A 784 1255 814 118 118 3563.5456919839 48 48 48 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 -0.0629042636 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.655839 0.000000 4.709264 1.461505 0.000000 3.196229 1.454066 2.524848 0.000000 4.219354 3.026756 4.370258 3.109624 0.000000 8.810299 5.410645 4.841119 6.641906 6.310465 0.000000 10.604015 7.962566 8.206266 8.908982 6.844329 4.675879 0.000000 3.883807 2.743046 3.210386 3.880063 3.838476 5.621147 7.757557 0.000000 5.149663 3.119475 3.190914 4.494933 4.255996 4.407622 6.805777 1.343637 0.000000 2.668094 3.995518 4.776377 4.493942 4.515270 7.853418 9.534612 2.243953 3.540295 0.000000 4.829697 1.679656 2.465441 2.578229 2.300244 4.405192 6.369394 3.193428 3.083883 4.804692 0.000000 6.207731 3.910445 4.746620 4.561177 2.271570 4.643076 4.605482 4.373501 4.068731 5.815376 2.338283 0.000000 7.264000 4.097630 4.172809 5.185679 4.143922 2.304684 4.044912 4.489865 3.573659 6.530743 2.642542 2.339692 0.000000 8.377186 5.836785 6.300902 6.690342 4.543357 4.065503 2.308810 5.868733 5.123335 7.558484 4.209711 2.296835 2.379276 0.000000 2.795748 1.752518 2.638547 2.593804 3.202478 6.107965 8.297704 1.383586 2.430873 2.267580 2.712571 4.321130 4.762190 6.205560 0.000000 6.114457 4.436260 4.420784 5.797000 5.258327 4.664026 6.752851 2.250361 1.318199 4.054117 4.279621 4.807902 4.163457 5.404488 3.570989 0.000000 7.498643 5.313233 5.040840 6.744341 6.140680 3.774160 6.040760 3.618244 2.393394 5.550942 4.870287 5.152259 3.908527 5.137698 4.822799 1.502684 0.000000 3.788024 3.906250 4.461305 4.797730 4.556290 6.836219 8.601047 1.384190 2.439653 1.341220 4.441770 5.326711 5.699046 6.780511 2.225408 2.741089 4.243449 0.000000 8.151243 5.845430 5.199028 7.292366 7.260478 3.967928 7.102158 4.378091 3.214482 6.282704 5.672964 6.362550 4.787511 6.355105 5.494001 2.524771 1.540319 5.018211 0.000000 6.136376 5.305022 5.449483 6.532569 5.880231 6.056915 7.692630 2.666657 2.410066 3.675010 5.338186 5.736763 5.462217 6.396031 4.035168 1.427207 2.554326 2.371811 3.402657 0.000000 5.128633 5.109824 5.483342 6.130056 5.592168 7.022607 8.569485 2.379893 2.835024 2.511550 5.418829 5.971829 6.127092 7.027795 3.540207 2.427236 3.806730 1.406457 4.592252 1.368461 0.000000 1.722547 2.900511 3.850285 3.189260 3.716219 7.468817 9.356535 2.195045 3.506076 1.339386 3.925151 5.264894 6.042544 7.236514 1.394418 4.401534 5.810367 2.136034 6.502924 4.438949 3.527610 0.000000 9.572123 6.980315 6.233778 8.425791 8.294050 3.748193 6.866647 5.792485 4.540215 7.772339 6.596124 7.059442 5.169546 6.591321 6.851488 3.879462 2.541461 6.497695 1.528494 4.762415 6.030561 7.940924 0.000000 4.912055 2.699295 3.780740 3.221635 1.220406 5.102669 5.937246 3.588306 3.626472 4.854982 1.386875 1.384773 2.936107 3.640521 3.186503 4.640878 5.300925 4.580892 6.381023 5.509946 5.497664 4.099084 7.296514 0.000000 7.259630 4.525405 4.981225 5.422083 3.598054 3.497151 3.491624 4.794389 4.094180 6.574048 2.899552 1.393341 1.330813 1.331034 5.013554 4.624342 4.550822 5.841838 5.694819 5.728270 6.269150 6.127827 6.135067 2.527015 0.000000 8.468699 5.223542 5.020517 6.383436 5.472392 1.335306 3.572178 5.390858 4.262896 7.535094 3.905536 3.548990 1.339535 2.730435 5.848690 4.553884 3.839839 6.562670 4.511213 5.887789 6.779227 7.155992 4.492978 4.271246 2.272378 0.000000 9.431424 6.657455 6.870309 7.637585 5.771652 3.581474 1.337613 6.576505 5.617777 8.437997 5.079628 3.510887 2.707409 1.337459 7.062761 5.708496 5.083515 7.518560 6.143167 6.765869 7.605214 8.181305 6.068685 4.770267 2.257553 2.354218 0.000000 9.540170 6.463125 6.377004 7.574051 6.235194 2.344201 2.334530 6.424221 5.294942 8.486046 5.026404 4.071009 2.389924 2.405133 6.971770 5.360679 4.492475 7.474130 5.272346 6.565192 7.534588 8.209521 5.005661 5.098560 2.678260 1.389136 1.395040 0.000000 7.954457 4.477897 3.636991 5.716027 6.029289 1.448748 5.950692 4.966745 3.869303 7.178129 3.855316 4.825950 2.674552 4.916518 5.302137 4.383828 3.796109 6.256564 3.719996 5.800300 6.615808 6.684302 3.855265 4.881097 4.004854 2.391444 4.743549 3.668232 0.000000 10.811558 8.511182 8.971542 9.318946 6.886270 5.958923 1.445339 8.281011 7.498748 9.824778 6.886604 4.796192 4.915271 2.688567 8.751316 7.469901 6.962296 9.002498 8.176950 8.257411 8.992426 9.671901 8.085713 6.178752 4.019231 4.748489 2.394687 3.664267 7.135774 0.000000 8.197906 6.253492 6.092084 7.655661 6.727580 4.426021 5.925483 4.347779 3.250655 6.063171 5.709014 5.628352 4.541887 5.318497 5.626399 2.128877 1.093809 4.732000 2.168229 2.675380 4.019494 6.489816 2.792972 5.943133 4.981096 4.355983 5.165237 4.701581 4.705213 6.776535 0.000000 7.605151 5.028121 4.779145 6.442503 5.691604 2.810596 5.124122 3.837811 2.522209 5.935113 4.296756 4.403637 2.907905 4.203877 4.853566 2.123576 1.091495 4.704932 2.163208 3.380235 4.509974 5.988286 2.750142 4.716609 3.622413 2.752259 4.092340 3.442199 3.051165 6.117782 1.763461 0.000000 8.286271 6.393124 5.774443 7.808826 7.858110 5.063273 8.007231 4.603392 3.648982 6.226322 6.414371 7.160384 5.773567 7.255986 5.797445 2.771395 2.165242 4.970442 1.095685 3.196945 4.339449 6.628665 2.165638 7.089460 6.603499 5.573618 7.093994 6.294649 4.747854 9.019330 2.499492 3.063734 0.000000 7.639903 5.156963 4.325913 6.579531 6.958696 3.769634 7.462075 4.068007 2.970132 6.039090 5.170005 6.231159 4.606020 6.493597 4.994842 2.725938 2.157835 4.884365 1.094779 3.761000 4.742172 6.077772 2.162665 6.072376 5.651041 4.459517 6.378948 5.451582 3.136501 8.557061 3.062158 2.514208 1.757668 0.000000 7.156651 6.356041 6.428169 7.606013 6.828699 6.481889 7.878323 3.747564 3.363230 4.615788 6.299788 6.499570 6.104136 6.859574 5.117725 2.166302 2.748729 3.369685 3.479296 1.082563 2.135892 5.479027 4.656189 6.426663 6.354428 6.347130 7.082971 6.864100 6.374099 8.451058 2.470995 3.699365 3.077513 4.094649 0.000000 5.500908 6.040808 6.467162 6.948260 6.355035 8.065028 9.386178 3.366175 3.917255 2.840808 6.410367 6.864524 7.158026 7.903271 4.382185 3.429563 4.708727 2.156840 5.437175 2.157950 1.082375 4.075692 6.841060 6.393277 7.219644 7.801027 8.494683 8.488620 7.684509 9.723670 4.759502 5.477160 5.031685 5.660854 2.512154 0.000000 9.656999 6.764156 6.016620 8.182716 7.977172 2.786328 6.105331 5.940590 4.621045 8.059059 6.189051 6.548674 4.475637 5.916345 6.876680 4.179125 2.796401 6.818863 2.175513 5.272133 6.513252 8.076182 1.094442 6.893802 5.500361 3.626188 5.293087 4.114876 3.121202 7.400555 3.154905 2.556605 3.079636 2.522392 5.297885 7.407483 0.000000 10.134530 7.539987 6.627979 8.962168 9.131402 4.381515 7.824564 6.467432 5.280445 8.394594 7.312521 7.983766 6.016401 7.580793 7.468449 4.691473 3.496364 7.160317 2.175326 5.504897 6.711687 8.544146 1.094004 8.134049 7.071837 5.315355 7.028741 5.881494 4.300650 9.088671 3.794930 3.758129 2.508408 2.503977 5.383062 7.485960 1.769733 0.000000 10.185532 7.758890 7.139945 9.211491 8.783925 4.389867 6.767738 6.327739 5.092633 8.207782 7.272256 7.449316 5.680925 6.753882 7.489610 4.215249 2.807598 6.887718 2.178267 4.889653 6.230887 8.507432 1.095084 7.815856 6.485620 4.942076 6.144447 5.188551 4.747459 7.937574 2.614317 3.106567 2.526983 3.079320 4.558745 6.942039 1.768917 1.768708 0.000000 6.531716 4.699810 5.666114 5.186254 2.427408 5.499275 4.607809 4.996927 4.812245 6.169209 3.228993 1.013795 3.224092 2.402707 4.942057 5.439427 5.824933 5.768817 7.137526 6.205555 6.361244 5.697042 7.825015 2.017563 2.042087 4.311822 3.734527 4.580836 5.797346 4.485981 6.162442 5.122391 7.890667 7.095504 6.913955 7.156933 7.335072 8.793553 8.117414 0.000000 10.513573 7.379374 7.153363 8.529547 7.307329 2.620525 2.600298 7.259127 6.052714 9.362704 6.012419 5.150804 3.372605 3.383294 7.882795 5.977879 4.899460 8.286062 5.475334 7.159807 8.235586 9.137272 4.902621 6.162090 3.758216 2.167740 2.172554 1.079987 4.064107 4.042480 5.002925 3.921746 6.485087 5.735483 7.336869 9.170061 3.952638 5.695432 4.984886 5.639977 0.000000 7.091270 3.802710 3.023368 5.161504 5.468035 2.100037 6.161454 3.926200 2.814716 6.144342 3.355157 4.500363 2.621732 4.892303 4.372745 3.376303 3.005481 5.191568 3.040677 4.781077 5.548693 5.730091 3.584364 4.394331 3.867361 2.689661 4.908369 4.001682 1.089199 7.246440 4.016360 2.417321 4.005418 2.400095 5.419563 6.617801 3.108369 4.126095 4.475795 5.473981 4.531003 0.000000 7.749819 4.126917 3.307880 5.182436 5.722805 2.094348 6.214163 5.222709 4.315097 7.345418 3.489394 4.651954 2.716148 4.991475 5.275472 5.069586 4.700562 6.582611 4.724943 6.479620 7.140082 6.664674 4.943272 4.595262 3.983581 2.732942 4.972060 4.034540 1.091512 7.316845 5.635288 3.920064 5.718397 4.049629 7.161239 8.221111 4.201163 5.348954 5.837079 5.639014 4.534286 1.789096 0.000000 8.665738 5.253169 4.198302 6.478959 7.057457 2.023080 6.697493 5.649643 4.540963 7.834792 4.844646 5.911099 3.732511 5.895500 6.035813 4.913484 4.181007 6.883325 3.693258 6.276988 7.154636 7.389214 3.577938 5.932998 5.058875 3.245664 5.575832 4.366375 1.087927 7.964797 5.063956 3.604893 4.660327 3.042606 6.759933 8.196203 2.872109 3.757830 4.558971 6.879516 4.532614 1.787686 1.785509 0.000000 10.279559 8.269131 8.833072 9.087455 6.483801 6.204359 2.096185 7.773667 7.079419 9.166018 6.709410 4.544708 4.956936 2.685406 8.304598 6.976345 6.602663 8.360705 7.932740 7.616329 8.286667 9.118988 7.989828 5.886862 3.949703 4.958733 2.718007 4.023367 7.287975 1.091277 6.336951 5.869532 8.689732 8.370425 7.782417 8.945681 7.427069 9.040142 7.791964 4.126520 4.519375 7.234942 7.531653 8.155966 0.000000 11.878120 9.577067 9.993700 10.401513 7.966492 6.695549 2.019676 9.278184 8.454603 10.821779 7.954910 5.884365 5.888837 3.746768 9.800559 8.332799 7.721336 9.965263 8.884684 9.078810 9.869206 10.716670 8.657061 7.266744 5.072027 5.570626 3.248332 4.353444 7.958036 1.088457 7.438236 6.907090 9.707905 9.333504 9.178930 10.564411 7.970015 9.636717 8.411295 5.559649 4.497367 8.123480 8.181806 8.717018 1.788437 0.000000 10.657792 8.358760 8.896871 9.023016 6.569689 6.205704 2.095986 8.443245 7.753286 9.936815 6.697264 4.552376 4.943805 2.683551 8.744558 7.900273 7.512951 9.225178 8.728490 8.742480 9.372680 9.656135 8.714954 5.921321 3.943434 4.952424 2.714117 4.020562 7.290160 1.091199 7.454631 6.612571 9.611739 8.992737 9.050377 10.133012 7.977631 9.701106 8.677600 4.159911 4.520989 7.443940 7.308695 8.175786 1.788065 1.788332 0.000000 5.692673 2.322694 2.531302 3.434869 3.173371 3.371296 5.761368 3.409661 2.875081 5.341210 1.035712 2.451112 1.796392 3.785745 3.281165 3.946706 4.239385 4.740925 4.965739 5.184209 5.521087 4.609971 5.740328 2.058087 2.463081 2.954682 4.432509 4.170121 2.872339 6.463289 5.107683 3.537403 5.812587 4.478066 6.059079 6.569086 5.248192 6.456251 6.436030 3.455301 5.103284 2.453917 2.593778 3.901312 6.374177 7.495369 6.365979 0.000000 C16H18ClN7O5S 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 0 0 0 0 0 0 0 0 0 0 437.73309999999975 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;1;8;9;10;11;12;13;14;3;4;5;6;7;2;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0S0O0O0O0O0O0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.1808,-1.2851,-.3587;2.0658,-.8794,1.5115;1.736,.114,2.5315;2.9595,-1.9808,1.8317;1.2794,-2.869,-.6296;-3.0088,.9277,2.0197;-5.3855,-1.4367,-1.2399;1.98,.9045,-.5705;.7497,1.3364,-.2461;3.908,.646,-1.689;.5616,-1.4598,1.0407;-.9313,-2.3588,-.5184;-1.9679,-.7321,.8059;-3.1562,-1.9178,-.8803;2.6941,-.0853,.0812;.2535,2.2727,-1.0302;-1.1078,2.7886,-.6575;2.751,1.3227,-1.6413;-1.0324,3.942,.3607;.9685,2.804,-2.1452;2.2136,2.3317,-2.4606;3.8714,-.2061,-.6563;-2.4219,4.4174,.7844;.3763,-2.2666,-.0721;-2.068,-1.6328,-.1687;-3.0683,-.019,1.0798;-4.2479,-1.2083,-.5744;-4.2686,-.2201,.4101;-1.7487,1.1414,2.702;-5.3968,-2.4546,-2.2659;-1.622,3.1289,-1.5609;-1.6917,1.9694,-.2341;-.4659,4.7727,-.0747;-.4705,3.6023,1.2367;.5021,3.5785,-2.7407;2.7854,2.6955,-3.3045;-2.9928,3.6028,1.2408;-2.3529,5.2301,1.5135;-2.9929,4.7858,-.0744;-1.0518,-3.0013,-1.2933;-5.1571,.3515,.6341;-.9575,1.3767,1.9914;-1.4812,.2597,3.2872;-1.9284,1.9866,3.363;-4.6938,-2.2063,-3.0629;-6.4159,-2.4535,-2.6482;-5.1528,-3.4305,-1.843;-.2476,-.8697,1.3046; 0.2010870 0.1029260 0.0883564 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= 784 RedAO= T EigKep= 1.08D-06 NBF= 784 NBsUse= 782 1.00D-06 EigRej= 9.48D-07 NBFU= 782 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= 790 790 790 790 790 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -2238.77498138099 -2238.77498138 1 2.231759690711e+03 -1.238835808358e+04 4.354338363141e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773526692 LenY= 3772863282 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 4.1077 301.84 0.0246 0.000 117 119 0.17463 118 119 0.67818 -2238.62402767 2 Singlet-A 4.2524 291.56 0.1111 0.000 116 120 0.12454 117 119 0.64838 118 119 -0.19465 3 Singlet-A 4.6960 264.02 0.0145 0.000 116 119 0.56211 117 119 0.11741 117 120 -0.30188 118 120 -0.24345 4 Singlet-A 4.8292 256.74 0.1673 0.000 116 119 0.25008 118 120 0.64005 118 121 -0.10330 5 Singlet-A 4.9417 250.90 0.0037 0.000 112 119 0.45496 113 119 -0.43007 115 119 0.30489 6 Singlet-A 5.0612 244.97 0.0985 0.000 116 119 0.17617 117 120 0.45404 117 121 -0.14320 118 120 -0.14842 118 121 -0.44432 7 Singlet-A 5.1564 240.45 0.1492 0.000 116 119 0.17435 117 120 0.37763 117 121 -0.19293 118 121 0.49202 118 122 0.14979 8 Singlet-A 5.2362 236.78 0.1348 0.000 115 119 -0.10872 115 120 0.19327 115 121 -0.20565 118 121 -0.18203 118 122 0.58310 9 Singlet-A 5.2926 234.26 0.0058 0.000 112 119 -0.18997 113 119 0.12452 114 119 0.44315 115 119 0.47801 10 Singlet-A 5.3393 232.21 0.0065 0.000 112 119 0.16189 114 119 0.53394 115 119 -0.39115 PT85202.600S 2022-03-25T02:51:18.000 -101.57603 -89.10690 -19.17880 -19.17753 -19.14721 -19.14595 -19.12341 -14.45285 -14.37951 -14.37646 -14.37190 -14.33660 -14.33260 -14.32743 -10.34287 -10.31132 -10.29692 -10.29509 -10.29245 -10.27465 -10.25859 -10.24619 -10.22171 -10.22036 -10.21985 -10.20931 -10.18480 -10.17867 -10.17002 -10.15496 -9.49071 -8.16640 -7.25566 -7.24551 -7.24476 -6.12951 -6.12864 -6.12799 -1.15740 -1.10809 -1.10514 -1.09904 -1.09075 -1.04239 -1.02622 -1.00247 -0.96078 -0.93589 -0.90888 -0.89851 -0.88475 -0.83322 -0.81123 -0.80851 -0.77721 -0.74753 -0.73565 -0.71396 -0.70567 -0.69624 -0.67402 -0.66615 -0.64565 -0.63186 -0.61748 -0.59302 -0.59019 -0.58488 -0.57241 -0.55465 -0.53900 -0.53403 -0.52695 -0.52190 -0.51216 -0.50407 -0.50155 -0.49337 -0.48536 -0.48357 -0.48236 -0.47553 -0.46679 -0.46247 -0.45554 -0.44280 -0.43976 -0.43603 -0.42993 -0.42804 -0.42313 -0.40521 -0.38870 -0.38505 -0.37879 -0.37655 -0.37553 -0.36886 -0.36641 -0.36525 -0.36231 -0.35791 -0.35310 -0.34907 -0.34422 -0.33618 -0.33412 -0.33164 -0.33043 -0.32054 -0.31056 -0.30754 -0.30439 -0.29554 -0.29285 -0.27572 -0.25985 -0.25001 -0.08032 -0.05366 -0.04272 -0.02819 -0.00452 -0.00283 0.00441 0.00822 0.01187 0.01266 0.01472 0.02478 0.02699 0.02844 0.03162 0.03351 0.03767 0.04227 0.04464 0.04893 0.05117 0.05409 0.05615 0.05979 0.06233 0.06638 0.06872 0.07330 0.07496 0.07773 0.08049 0.08276 0.08555 0.08889 0.08964 0.09123 0.09384 0.09687 0.09925 0.10546 0.10697 0.10842 0.11019 0.11383 0.11435 0.11999 0.12194 0.12731 0.12915 0.13112 0.13313 0.13656 0.13982 0.14438 0.14571 0.14828 0.14882 0.14983 0.15427 0.15644 0.15877 0.16052 0.16211 0.16692 0.16822 0.16941 0.17116 0.17673 0.17910 0.17993 0.18448 0.18655 0.18806 0.18854 0.19395 0.19713 0.19863 0.20030 0.20181 0.20429 0.20581 0.20993 0.21131 0.21369 0.21496 0.21940 0.22134 0.22286 0.22558 0.22652 0.22853 0.23410 0.23448 0.23571 0.23723 0.24041 0.24444 0.24690 0.24830 0.24953 0.25239 0.25530 0.25660 0.26118 0.26293 0.26424 0.27129 0.27280 0.27451 0.27851 0.27981 0.28151 0.28243 0.28881 0.29086 0.29343 0.29619 0.29732 0.30012 0.30375 0.30576 0.30715 0.30894 0.31146 0.31326 0.31422 0.31665 0.32030 0.32516 0.32820 0.33224 0.33530 0.33909 0.34267 0.34544 0.34638 0.34965 0.35281 0.35708 0.35736 0.36023 0.36473 0.36567 0.37016 0.37208 0.37596 0.37910 0.38709 0.38899 0.38953 0.39199 0.39633 0.39918 0.40546 0.40664 0.41429 0.41501 0.41999 0.42281 0.42468 0.42875 0.43595 0.43788 0.44015 0.44532 0.44939 0.45473 0.46480 0.47051 0.47352 0.47413 0.48106 0.48187 0.48901 0.49348 0.49699 0.50156 0.50994 0.51427 0.51559 0.51866 0.52716 0.53140 0.53258 0.53721 0.54325 0.54756 0.56005 0.56539 0.57129 0.57523 0.58221 0.58539 0.59421 0.60011 0.60701 0.61248 0.61613 0.62755 0.63406 0.63575 0.64182 0.64328 0.65333 0.65743 0.66128 0.66332 0.66556 0.67494 0.67928 0.68137 0.68634 0.69158 0.69815 0.70240 0.70641 0.71279 0.71569 0.72383 0.72663 0.73353 0.73377 0.73728 0.74300 0.74749 0.75038 0.75291 0.76072 0.76616 0.76825 0.77213 0.77754 0.78378 0.78517 0.79012 0.79596 0.79941 0.80619 0.81434 0.82540 0.82961 0.83455 0.84128 0.84379 0.84976 0.85978 0.86391 0.86669 0.87419 0.88690 0.89262 0.89976 0.90284 0.90843 0.91122 0.91768 0.92651 0.92837 0.92981 0.93485 0.94159 0.94429 0.95131 0.96100 0.96448 0.97831 0.97981 0.98364 0.98615 0.98725 0.99107 1.00046 1.00217 1.00807 1.01566 1.01984 1.02407 1.02914 1.03577 1.03692 1.04481 1.04799 1.05044 1.05291 1.06028 1.07352 1.07600 1.08830 1.08931 1.09783 1.10511 1.10939 1.11441 1.13439 1.13744 1.14494 1.15114 1.15770 1.16461 1.17375 1.18142 1.18799 1.19564 1.20147 1.20392 1.20700 1.21049 1.22202 1.22689 1.22947 1.23894 1.24273 1.24787 1.25191 1.25419 1.25780 1.27485 1.27915 1.28792 1.29926 1.30096 1.30571 1.31363 1.32296 1.32993 1.33547 1.34085 1.34769 1.36150 1.36627 1.37293 1.38938 1.40513 1.41005 1.41823 1.43013 1.43710 1.44541 1.44860 1.45971 1.47078 1.48045 1.49076 1.50786 1.51280 1.52350 1.52853 1.54469 1.54933 1.55327 1.55821 1.56649 1.56795 1.58255 1.59641 1.60293 1.60538 1.61067 1.61512 1.62150 1.62488 1.62974 1.63106 1.63644 1.64583 1.64870 1.66057 1.66637 1.67463 1.68215 1.69029 1.69467 1.70422 1.70783 1.70987 1.71698 1.72288 1.73002 1.73550 1.74262 1.75280 1.75485 1.76302 1.77317 1.77674 1.78229 1.78869 1.79535 1.80374 1.80748 1.81547 1.81864 1.82625 1.83249 1.84079 1.84711 1.86137 1.87078 1.87737 1.89971 1.90965 1.92074 1.93009 1.93770 1.94395 1.94688 1.95373 1.95930 1.98003 1.98687 1.99140 2.00494 2.00778 2.01968 2.02831 2.04046 2.05603 2.06642 2.07665 2.08880 2.09280 2.10854 2.11420 2.12237 2.12795 2.13329 2.13506 2.14145 2.15544 2.15642 2.17945 2.18356 2.19146 2.19824 2.20178 2.22211 2.22840 2.23710 2.24951 2.25385 2.26989 2.28166 2.30708 2.31744 2.33912 2.35849 2.36815 2.37714 2.38232 2.39611 2.40219 2.40599 2.41253 2.43006 2.43784 2.44326 2.44733 2.45672 2.48336 2.49053 2.49777 2.51821 2.52253 2.53426 2.53572 2.53726 2.54251 2.54957 2.55128 2.55729 2.56848 2.57664 2.58191 2.60467 2.60939 2.61955 2.62833 2.63897 2.65384 2.66131 2.66717 2.67129 2.68062 2.68866 2.70014 2.70463 2.71023 2.72795 2.73730 2.75414 2.75484 2.75969 2.76054 2.77404 2.78072 2.78726 2.79827 2.80335 2.80989 2.81668 2.82491 2.82801 2.83473 2.84090 2.84327 2.84464 2.85229 2.86011 2.86255 2.87018 2.87556 2.89002 2.89476 2.90298 2.91326 2.92204 2.92626 2.93431 2.93893 2.94269 2.94847 2.95834 2.96145 2.97917 2.98408 2.99705 3.00605 3.02318 3.02517 3.04756 3.04960 3.05988 3.07071 3.07372 3.08065 3.09961 3.12336 3.12795 3.14871 3.18586 3.20945 3.22110 3.22593 3.24351 3.25802 3.27814 3.30297 3.31152 3.34493 3.35132 3.38128 3.39394 3.39943 3.41548 3.42196 3.44439 3.46524 3.48706 3.51897 3.53615 3.55196 3.56954 3.59133 3.60180 3.61459 3.69182 3.70103 3.71752 3.78028 3.79092 3.79234 3.80900 3.81860 3.83084 3.83557 3.85083 3.88127 3.89146 3.89467 3.91410 3.93869 3.94619 3.95587 3.96638 3.98194 3.98569 3.99523 4.00493 4.05415 4.07619 4.08373 4.14144 4.17917 4.19074 4.27568 4.29251 4.31952 4.38441 4.38844 4.43235 4.49703 4.60691 4.67687 4.69254 4.74315 4.82404 4.96520 5.00636 5.03857 5.07612 5.08249 5.08822 5.10358 5.12716 5.16869 5.18824 5.23262 5.27563 5.30903 5.33653 5.36740 5.41042 5.53371 5.76852 5.82989 5.83894 8.21532 9.80526 17.36108 17.45371 17.56509 23.64953 23.73534 23.74733 23.84674 23.87734 23.89817 23.91695 23.93238 23.93647 23.95756 23.96112 23.96681 23.99368 24.00557 24.10060 24.14842 25.86156 26.16036 26.74366 35.47329 35.53512 35.59589 35.61042 35.68988 35.69218 35.73331 49.87437 49.93247 49.94776 49.97737 50.02332 189.32967 215.80263 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 39 40 41 42 43 44 45 46 47 48 Cl S O O O O O N N N N N N N C C C 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 0.540781 0.624513 -0.236531 -0.090117 -0.325409 -0.193131 -0.210163 0.815461 -0.242432 -0.018187 -0.424818 -0.409143 -0.235809 -0.190268 -0.162232 0.097989 -0.263332 -0.221700 -0.162790 -0.464419 -0.406056 -0.604834 -0.637475 0.277866 -0.028564 0.370852 0.200670 -0.479227 -0.288328 -0.264368 0.168368 0.187351 0.154324 0.162896 0.182625 0.189878 0.150362 0.155801 0.148520 0.399922 0.171599 0.181191 0.190759 0.190047 0.178035 0.184902 0.180503 0.454120 -0.00000 -11.4081 7.8143 -5.9442 15.0513 -209.0339 -177.4094 -184.8191 24.0421 0.9523 -2.3887 -18.6131 13.0114 5.6017 24.0421 0.9523 -2.3887 -172.4214 53.5189 -36.4962 -67.7960 -20.4365 -39.8569 -64.5058 24.2951 -50.2296 -33.1049 -10299.0513 -4444.1495 -2273.7545 281.4454 434.7761 192.6160 -26.9140 14.5143 -3.4883 -2350.0580 -2062.9814 -1012.2598 169.3403 35.7581 141.0567 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 APULGAR 2022-03-25T00:00:00.000 0 Electronic spectrum propyrisulfuron CONF18 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2238.7749814 RMSD=3.597e-09 PG=C01 [X(C16H18Cl1N7O5S1)] 0 -5.1088480303 -0.2463344003 1.1718381341 0 -2.0218894644 -1.6155420085 -0.2285605651 0 -1.6704321512 -1.8262277845 -1.6314456255 0 -2.9717964533 -2.5023041296 0.4238474825 0 -1.2784107814 -1.182419746 2.6733172787 0 3.1167738307 -1.1412015275 -1.8546654514 0 5.4568444224 -0.1284373431 2.0648015732 0 -1.8078484641 1.1162225811 -0.3548564256 0 -0.5668785874 1.0687556955 -0.8677890361 0 -3.7197699573 1.9284017051 0.4938179048 0 -0.5353050276 -1.6689478108 0.5514764202 0 0.9501361354 -1.058680394 2.2510657975 0 2.0293308883 -1.1535238716 0.1773002006 0 3.2003918978 -0.6048865461 2.1744400267 0 -2.5808615831 0.0282365021 0.0098982573 0 -0.0109034561 2.2384027545 -1.1136876313 0 1.3635905669 2.1983207075 -1.7196742381 0 -2.5345631803 2.2525125944 -0.0438691574 0 1.3176773643 2.1057205787 -3.2565220299 0 -0.6755860412 3.4763647387 -0.8635516668 0 -1.9333415252 3.4926123402 -0.3245964736 0 -3.745357666 0.5898151646 0.5323731557 0 2.7173866564 1.9993029523 -3.8613217456 0 -0.3617367651 -1.2942614163 1.8754505546 0 2.1104662151 -0.9415841319 1.488620672 0 3.1544703427 -0.9828971894 -0.529312063 0 4.3159985619 -0.4612234942 1.450852088 0 4.3592537358 -0.6328984534 0.0670914779 0 1.8526120452 -1.4906175184 -2.4700314527 0 5.4451112966 0.0563187522 3.4982354274 0 1.913097881 3.0959521155 -1.4218190539 0 1.8999446568 1.3354372803 -1.3207795369 0 0.799591005 2.9842980201 -3.6567902527 0 0.7211270363 1.2323301183 -3.5391125111 0 -0.1610533783 4.3994405614 -1.0983496561 0 -2.4687467358 4.4074622665 -0.1056734621 0 3.2401862286 1.1138185243 -3.4866208999 0 2.6688830075 1.9255674108 -4.9517595455 0 3.3238653166 2.8763128535 -3.6118301131 0 1.0587930291 -0.8468634558 3.2365135278 0 5.2675514227 -0.4999558759 -0.501848543 0 1.0892071053 -0.7496447265 -2.2365199864 0 1.5320026244 -2.4803864887 -2.1399311919 0 2.0555053958 -1.502059796 -3.5388105447 0 4.7724531657 0.8693094132 3.7765552727 0 6.4716281447 0.3117876375 3.7546266214 0 5.147472634 -0.864280712 4.0028372844 0 0.293696585 -1.5523664042 -0.0583309565 Gaussian 16 25-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C16H18ClN7O5S)] 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 0 0 0 0 0 0 0 0 0 0 437.73309999999975 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;1;8;9;10;11;12;13;14;3;4;5;6;7;2;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0S0O0O0O0O0O0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.1088,-.2463,1.1718;-2.0219,-1.6155,-.2286;-1.6704,-1.8262,-1.6314;-2.9718,-2.5023,.4238;-1.2784,-1.1824,2.6733;3.1168,-1.1412,-1.8547;5.4568,-.1284,2.0648;-1.8078,1.1162,-.3549;-.5669,1.0688,-.8678;-3.7198,1.9284,.4938;-.5353,-1.6689,.5515;.9501,-1.0587,2.2511;2.0293,-1.1535,.1773;3.2004,-.6049,2.1744;-2.5809,.0282,.0099;-.0109,2.2384,-1.1137;1.3636,2.1983,-1.7197;-2.5346,2.2525,-.0439;1.3177,2.1057,-3.2565;-.6756,3.4764,-.8636;-1.9333,3.4926,-.3246;-3.7454,.5898,.5324;2.7174,1.9993,-3.8613;-.3617,-1.2943,1.8755;2.1105,-.9416,1.4886;3.1545,-.9829,-.5293;4.316,-.4612,1.4509;4.3593,-.6329,.0671;1.8526,-1.4906,-2.47;5.4451,.0563,3.4982;1.9131,3.096,-1.4218;1.8999,1.3354,-1.3208;.7996,2.9843,-3.6568;.7211,1.2323,-3.5391;-.1611,4.3994,-1.0983;-2.4687,4.4075,-.1057;3.2402,1.1138,-3.4866;2.6689,1.9256,-4.9518;3.3239,2.8763,-3.6118;1.0588,-.8469,3.2365;5.2676,-.5,-.5018;1.0892,-.7496,-2.2365;1.532,-2.4804,-2.1399;2.0555,-1.5021,-3.5388;4.7725,.8693,3.7766;6.4716,.3118,3.7546;5.1475,-.8643,4.0028;.2937,-1.5524,-.0583; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sul #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 propyrisulfuron 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 39 40 41 42 43 44 45 46 47 48 35 32 16 16 16 16 16 14 14 14 14 14 14 14 12 12 12 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 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 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 3 0 0 0 0 0 0 2 2 2 2 2 2 2 0 0 0 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 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1528 A 1348 A 1348 1969 1528 118 118 3563.5456919839 48 48 48 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 -0.0629042636 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.655839 0.000000 4.709264 1.461505 0.000000 3.196229 1.454066 2.524848 0.000000 4.219354 3.026756 4.370258 3.109624 0.000000 8.810299 5.410645 4.841119 6.641906 6.310465 0.000000 10.604015 7.962566 8.206266 8.908982 6.844329 4.675879 0.000000 3.883807 2.743046 3.210386 3.880063 3.838476 5.621147 7.757557 0.000000 5.149663 3.119475 3.190914 4.494933 4.255996 4.407622 6.805777 1.343637 0.000000 2.668094 3.995518 4.776377 4.493942 4.515270 7.853418 9.534612 2.243953 3.540295 0.000000 4.829697 1.679656 2.465441 2.578229 2.300244 4.405192 6.369394 3.193428 3.083883 4.804692 0.000000 6.207731 3.910445 4.746620 4.561177 2.271570 4.643076 4.605482 4.373501 4.068731 5.815376 2.338283 0.000000 7.264000 4.097630 4.172809 5.185679 4.143922 2.304684 4.044912 4.489865 3.573659 6.530743 2.642542 2.339692 0.000000 8.377186 5.836785 6.300902 6.690342 4.543357 4.065503 2.308810 5.868733 5.123335 7.558484 4.209711 2.296835 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9.372680 9.656135 8.714954 5.921321 3.943434 4.952424 2.714117 4.020562 7.290160 1.091199 7.454631 6.612571 9.611739 8.992737 9.050377 10.133012 7.977631 9.701106 8.677600 4.159911 4.520989 7.443940 7.308695 8.175786 1.788065 1.788332 0.000000 5.692673 2.322694 2.531302 3.434869 3.173371 3.371296 5.761368 3.409661 2.875081 5.341210 1.035712 2.451112 1.796392 3.785745 3.281165 3.946706 4.239385 4.740925 4.965739 5.184209 5.521087 4.609971 5.740328 2.058087 2.463081 2.954682 4.432509 4.170121 2.872339 6.463289 5.107683 3.537403 5.812587 4.478066 6.059079 6.569086 5.248192 6.456251 6.436030 3.455301 5.103284 2.453917 2.593778 3.901312 6.374177 7.495369 6.365979 0.000000 C16H18ClN7O5S 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 0 0 0 0 0 0 0 0 0 0 437.73309999999975 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;1;8;9;10;11;12;13;14;3;4;5;6;7;2;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0S0O0O0O0O0O0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.1808,-1.2851,-.3587;2.0658,-.8794,1.5115;1.736,.114,2.5315;2.9595,-1.9808,1.8317;1.2794,-2.869,-.6296;-3.0088,.9277,2.0197;-5.3855,-1.4367,-1.2399;1.98,.9045,-.5705;.7497,1.3364,-.2461;3.908,.646,-1.689;.5616,-1.4598,1.0407;-.9313,-2.3588,-.5184;-1.9679,-.7321,.8059;-3.1562,-1.9178,-.8803;2.6941,-.0853,.0812;.2535,2.2727,-1.0302;-1.1078,2.7886,-.6575;2.751,1.3227,-1.6413;-1.0324,3.942,.3607;.9685,2.804,-2.1452;2.2136,2.3317,-2.4606;3.8714,-.2061,-.6563;-2.4219,4.4174,.7844;.3763,-2.2666,-.0721;-2.068,-1.6328,-.1687;-3.0683,-.019,1.0798;-4.2479,-1.2083,-.5744;-4.2686,-.2201,.4101;-1.7487,1.1414,2.702;-5.3968,-2.4546,-2.2659;-1.622,3.1289,-1.5609;-1.6917,1.9694,-.2341;-.4659,4.7727,-.0747;-.4705,3.6023,1.2367;.5021,3.5785,-2.7407;2.7854,2.6955,-3.3045;-2.9928,3.6028,1.2408;-2.3529,5.2301,1.5135;-2.9929,4.7858,-.0744;-1.0518,-3.0013,-1.2933;-5.1571,.3515,.6341;-.9575,1.3767,1.9914;-1.4812,.2597,3.2872;-1.9284,1.9866,3.363;-4.6938,-2.2063,-3.0629;-6.4159,-2.4535,-2.6482;-5.1528,-3.4305,-1.843;-.2476,-.8697,1.3046; 0.2010870 0.1029260 0.0883564 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= 1348 RedAO= T EigKep= 1.10D-06 NBF= 1348 NBsUse= 1345 1.00D-06 EigRej= 6.63D-07 NBFU= 1345 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= 1469 1469 1469 1469 1469 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -2238.78008599627 -2238.92922882398 -0.149142827716 -2238.92507527685 0.004153547129 -2238.93222381323 -0.007148536377 -2238.93240030560 -0.000176492367 -2238.93241948798 -0.000019182378 -2238.93242429014 -0.000004802161 -2238.93242464458 -0.000000354438 -2238.93242467476 -0.000000030188 -2238.93242467740 -0.000000002633 -2238.93242467799 -0.000000000589 -2238.93242467870 -0.000000000714 -2238.93242468 12 2.231150156506e+03 -1.238904849248e+04 4.355480862944e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3770165936 LenY= 3767829624 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. PT81205.300S 2022-03-25T04:16:02.000 -101.57327 -89.08411 -19.17799 -19.17675 -19.14419 -19.14316 -19.12102 -14.44956 -14.37692 -14.37393 -14.36827 -14.33386 -14.32950 -14.32464 -10.33821 -10.30750 -10.29333 -10.29171 -10.28842 -10.27110 -10.25337 -10.24328 -10.21958 -10.21813 -10.21722 -10.20696 -10.18179 -10.17689 -10.16898 -10.15387 -9.48803 -8.13746 -7.25220 -7.24324 -7.24254 -6.10156 -6.09998 -6.09944 -1.14186 -1.10231 -1.10133 -1.09541 -1.08532 -1.03050 -1.02177 -0.99725 -0.95553 -0.93099 -0.90446 -0.89417 -0.88038 -0.82966 -0.80766 -0.80523 -0.77330 -0.74464 -0.73015 -0.71079 -0.70275 -0.69226 -0.66933 -0.66249 -0.64202 -0.62772 -0.61332 -0.59155 -0.58646 -0.58057 -0.56888 -0.55000 -0.53440 -0.53027 -0.52235 -0.51904 -0.50841 -0.50228 -0.49851 -0.49075 -0.48190 -0.48119 -0.48004 -0.47344 -0.46435 -0.45970 -0.45392 -0.44134 -0.43786 -0.43454 -0.42870 -0.42602 -0.42135 -0.40401 -0.38684 -0.38434 -0.37752 -0.37530 -0.37391 -0.36784 -0.36571 -0.36399 -0.36105 -0.35640 -0.35216 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0.62700 0.62970 0.63355 0.63564 0.63796 0.63873 0.64110 0.64994 0.65151 0.65483 0.65736 0.66232 0.66287 0.66902 0.67054 0.67473 0.67672 0.68050 0.68421 0.68756 0.68933 0.69295 0.69308 0.69785 0.70049 0.70290 0.70657 0.71144 0.71653 0.71888 0.72233 0.72280 0.72701 0.72816 0.73333 0.73706 0.73917 0.74090 0.74382 0.74577 0.75339 0.75414 0.75693 0.76446 0.76716 0.77466 0.77630 0.77796 0.78268 0.78396 0.78711 0.79317 0.79480 0.80024 0.80239 0.80794 0.81012 0.81267 0.82089 0.82509 0.82768 0.83199 0.83587 0.83717 0.84390 0.84798 0.85167 0.85419 0.85637 0.86116 0.86551 0.86723 0.87181 0.87505 0.87898 0.88634 0.88811 0.89108 0.89710 0.90317 0.90420 0.90779 0.91543 0.91790 0.92185 0.92767 0.93323 0.93906 0.94263 0.94760 0.94920 0.95176 0.95764 0.96346 0.96714 0.97004 0.97270 0.97689 0.97930 0.98216 0.99037 0.99329 0.99569 1.00027 1.00465 1.00981 1.01335 1.01616 1.02155 1.02391 1.03068 1.03401 1.04105 1.04290 1.05010 1.05701 1.05744 1.05964 1.06240 1.06647 1.07379 1.07804 1.08453 1.08754 1.09191 1.09376 1.09589 1.10139 1.10484 1.10944 1.11457 1.11616 1.11740 1.12314 1.12648 1.13131 1.13723 1.13965 1.14095 1.14527 1.14607 1.15064 1.15520 1.15625 1.15888 1.16048 1.16585 1.17041 1.17362 1.17518 1.17895 1.18355 1.18411 1.18786 1.19065 1.19292 1.19981 1.20168 1.20243 1.20552 1.21005 1.21480 1.22118 1.22540 1.23029 1.23556 1.23675 1.24169 1.24239 1.24622 1.25069 1.25241 1.25718 1.26328 1.26457 1.26758 1.26819 1.27242 1.27504 1.28032 1.28226 1.28646 1.28879 1.29467 1.29494 1.30189 1.30708 1.31087 1.31654 1.32042 1.32171 1.32398 1.33012 1.33390 1.34134 1.34597 1.34711 1.35165 1.35972 1.36080 1.36515 1.36667 1.37251 1.37504 1.38040 1.38639 1.38885 1.39466 1.39871 1.40731 1.40818 1.41105 1.41967 1.42535 1.42875 1.43192 1.43725 1.44108 1.44797 1.45173 1.45570 1.46270 1.46635 1.46895 1.47243 1.47547 1.47908 1.48437 1.49234 1.49952 1.50271 1.50772 1.50906 1.51301 1.51948 1.52410 1.52977 1.53134 1.54082 1.54594 1.55084 1.55699 1.56039 1.56396 1.57477 1.57958 1.58180 1.58562 1.58633 1.59759 1.60252 1.61018 1.61333 1.61607 1.62500 1.62895 1.63471 1.63814 1.64428 1.64929 1.65352 1.65527 1.66457 1.66916 1.68663 1.68983 1.69650 1.70087 1.70333 1.70672 1.71634 1.72513 1.72810 1.73964 1.74601 1.74731 1.75793 1.76417 1.77131 1.78334 1.79112 1.79437 1.80046 1.80364 1.80861 1.81931 1.81999 1.83240 1.83559 1.84160 1.84481 1.85204 1.86131 1.87313 1.87540 1.88520 1.89067 1.89816 1.90500 1.91548 1.91997 1.92787 1.93184 1.93836 1.94415 1.95087 1.95785 1.95892 1.96220 1.96433 1.96834 1.97905 1.98322 1.98931 1.99863 2.00319 2.01275 2.01574 2.02461 2.02665 2.03024 2.03773 2.04872 2.05264 2.05655 2.06272 2.06480 2.07635 2.08285 2.08758 2.09327 2.09614 2.10365 2.10555 2.11341 2.11809 2.12464 2.12928 2.13361 2.14114 2.14912 2.15643 2.15870 2.16604 2.17077 2.17691 2.18162 2.19010 2.20044 2.20910 2.21233 2.22351 2.22565 2.22990 2.23456 2.23943 2.24510 2.25881 2.26903 2.27318 2.27962 2.29292 2.30341 2.30593 2.31659 2.32058 2.33146 2.33787 2.34303 2.35214 2.37068 2.37690 2.38564 2.39094 2.39728 2.40746 2.41372 2.41872 2.43419 2.44337 2.44971 2.45473 2.46195 2.47344 2.48018 2.49271 2.50255 2.50502 2.51943 2.52350 2.54005 2.55693 2.56072 2.56736 2.57183 2.58450 2.60501 2.61283 2.61748 2.62663 2.63917 2.64013 2.64961 2.65751 2.66784 2.67159 2.69091 2.70058 2.71024 2.72109 2.73149 2.75074 2.76336 2.76479 2.76832 2.78468 2.79163 2.79359 2.79918 2.80563 2.81657 2.81740 2.83047 2.83670 2.84018 2.84925 2.85414 2.85907 2.86251 2.87251 2.88137 2.88470 2.89392 2.90194 2.90575 2.91461 2.91885 2.92425 2.92861 2.92987 2.93838 2.94656 2.95349 2.95606 2.95858 2.97144 2.97409 2.98447 2.98715 2.99076 2.99617 3.00364 3.00718 3.01535 3.01669 3.02558 3.02967 3.03270 3.04038 3.04647 3.05367 3.05672 3.06489 3.07173 3.07755 3.07897 3.08599 3.08912 3.09880 3.10484 3.11633 3.11927 3.12640 3.13252 3.14032 3.14773 3.15130 3.16887 3.17482 3.18542 3.19115 3.19593 3.20454 3.20635 3.21352 3.22670 3.23191 3.23852 3.24366 3.24707 3.25952 3.26677 3.27390 3.28286 3.29145 3.29667 3.30229 3.30535 3.31430 3.32032 3.32082 3.32809 3.33266 3.34669 3.35106 3.35487 3.36730 3.37309 3.37764 3.38214 3.38722 3.39150 3.40303 3.40889 3.42149 3.42764 3.43032 3.43862 3.44490 3.45143 3.46329 3.46855 3.47976 3.48551 3.49733 3.50142 3.50801 3.51205 3.52131 3.52648 3.52737 3.54075 3.54742 3.55147 3.55320 3.56315 3.57297 3.57722 3.58030 3.58652 3.59442 3.59770 3.60335 3.60730 3.61280 3.62131 3.62662 3.63139 3.64121 3.64663 3.65138 3.65407 3.66077 3.66585 3.67587 3.68275 3.68628 3.69200 3.69836 3.70288 3.71334 3.71884 3.72551 3.73122 3.73965 3.74049 3.75212 3.76086 3.77747 3.78064 3.79128 3.79341 3.80487 3.81272 3.82318 3.82564 3.83902 3.84668 3.85938 3.86568 3.87504 3.87602 3.88826 3.90004 3.91469 3.92116 3.93725 3.93990 3.94212 3.94563 3.95665 3.95873 3.96220 3.96575 3.98349 3.98965 4.00658 4.01048 4.01950 4.02414 4.03627 4.04316 4.06494 4.07441 4.08839 4.09029 4.10966 4.12060 4.12840 4.13467 4.14584 4.15695 4.17000 4.17275 4.18054 4.18765 4.19344 4.19815 4.20416 4.21952 4.22310 4.23301 4.23871 4.24766 4.25094 4.25845 4.25944 4.27126 4.27569 4.29089 4.29389 4.29748 4.30280 4.31859 4.32527 4.33106 4.34025 4.35150 4.35287 4.35630 4.35775 4.36604 4.37372 4.38135 4.38666 4.39916 4.40209 4.40707 4.41103 4.42318 4.42434 4.43680 4.43832 4.45117 4.45171 4.46774 4.47880 4.48108 4.49116 4.49238 4.49683 4.50102 4.51584 4.52232 4.53717 4.54164 4.54900 4.55708 4.56204 4.56934 4.58428 4.58913 4.59777 4.60216 4.60762 4.61898 4.62200 4.62904 4.64154 4.65448 4.65926 4.66360 4.66894 4.68163 4.68645 4.70321 4.71041 4.71412 4.71888 4.72749 4.73495 4.75582 4.76591 4.78349 4.80183 4.80855 4.81637 4.83011 4.85236 4.86339 4.87845 4.88717 4.90098 4.90576 4.94086 4.95012 4.95148 4.95709 4.97997 4.98777 5.01668 5.02550 5.03462 5.05463 5.05989 5.06454 5.07274 5.09146 5.10044 5.11038 5.12088 5.12806 5.14199 5.15224 5.16540 5.18146 5.18339 5.19108 5.21574 5.21885 5.22386 5.23998 5.24672 5.25613 5.26246 5.27505 5.27733 5.29122 5.29536 5.31397 5.32476 5.32794 5.36556 5.37675 5.38274 5.39369 5.41422 5.41764 5.42275 5.44028 5.45575 5.46125 5.48017 5.49382 5.51323 5.52110 5.54817 5.55263 5.56470 5.57903 5.62204 5.63303 5.65141 5.65651 5.67132 5.67745 5.68277 5.71039 5.71232 5.71428 5.73521 5.75452 5.77441 5.78465 5.79265 5.80475 5.81224 5.81941 5.84214 5.84911 5.85547 5.86305 5.89231 5.90293 5.90564 5.91989 5.94794 5.95432 5.96140 5.97565 5.98559 6.00211 6.01667 6.03573 6.11294 6.14276 6.19680 6.22658 6.23732 6.26711 6.30417 6.33999 6.36463 6.39911 6.40950 6.50244 6.55707 6.57861 6.61782 6.64657 6.70342 6.86325 6.88023 6.95282 6.96774 7.00142 7.09065 7.15051 7.15164 7.15713 7.16755 7.19304 7.19513 7.20256 7.22615 7.25043 7.26806 7.27302 7.29464 7.30240 7.32604 7.32862 7.34387 7.35062 7.35948 7.36499 7.37114 7.37931 7.38014 7.39515 7.40558 7.40975 7.41981 7.43849 7.45127 7.46743 7.48584 7.50460 7.53299 7.54209 7.55468 7.56915 7.57815 7.59462 7.63480 7.64348 7.65849 7.68863 7.69795 7.71816 7.72777 7.80194 7.81754 7.87868 7.88783 7.92340 7.93628 7.94565 7.96697 7.96999 7.98305 8.01517 8.03044 8.03647 8.05099 8.07498 8.08970 8.11698 8.15038 8.15212 8.16440 8.18847 8.20513 8.26588 8.29009 8.29338 8.33011 8.36076 8.38549 8.40564 8.48166 8.52170 8.55515 8.57421 8.62226 8.64399 8.79505 9.21703 10.11200 10.22585 10.32132 10.33433 10.40244 10.43383 10.45461 10.46349 10.49378 10.51026 10.53763 10.56398 10.58611 10.61271 10.66433 10.66870 10.67926 10.72518 10.73385 10.76223 10.85146 10.85725 10.95489 10.96001 10.98557 11.10228 11.11191 11.14793 11.17628 11.28934 11.36553 11.46709 11.52079 11.71256 11.89152 12.00126 14.33357 14.37138 14.38238 14.39200 14.40832 14.42090 14.43797 14.44575 14.45495 14.47922 14.48274 14.49514 14.49931 14.52202 14.52999 14.56027 14.65280 14.68281 14.79164 14.86523 15.00880 15.03752 15.07987 15.10349 15.11325 17.87077 17.98201 18.24136 24.29566 24.29797 24.31477 24.39656 24.48454 24.53489 24.57237 24.63216 25.11504 25.16717 25.23047 25.23739 25.24194 25.28330 25.59626 25.65402 26.11097 26.85648 28.57843 35.95827 36.13976 36.14550 36.27526 36.32078 36.35427 36.41294 50.07780 50.20022 50.26467 50.29320 50.47588 190.28267 216.12993 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 39 40 41 42 43 44 45 46 47 48 Cl S O O O O O N N N N N N N C C C 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 -0.518195 0.792231 -0.591213 -0.539745 -0.817534 -0.642381 -0.678655 -0.541077 -0.380707 -0.971855 -0.592028 -1.020622 -0.955128 -1.088249 0.800308 0.443315 -0.252337 0.634372 -0.174088 -0.341013 -0.110525 0.648158 -0.630798 1.377966 1.435830 0.875860 0.949432 -0.462722 -0.311347 -0.108106 0.146740 0.379400 0.149001 0.174122 0.165754 0.179231 0.193415 0.151677 0.160147 0.275784 0.166352 0.309578 0.193310 0.174645 0.176403 0.160108 0.177050 0.438138 -0.00000 -11.4577 7.7659 -5.7185 14.9763 -207.0726 -176.4611 -183.7807 23.4519 0.8502 -2.4117 -17.9678 12.6437 5.3241 23.4519 0.8502 -2.4117 -175.7776 51.2358 -33.0607 -64.9445 -20.6537 -37.8761 -62.8871 24.0169 -47.5113 -32.6752 -10220.2053 -4432.5476 -2263.8606 277.1030 432.8215 184.9581 -31.7776 14.5182 -4.7727 -2343.0854 -2052.9439 -1011.6746 164.0444 35.8773 135.2644 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 APULGAR 2022-03-25T00:00:00.000 0 Single Point propyrisulfuron CONF18 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2238.9324247 RMSD=3.731e-09 Dipole=4.6919562,3.4408967,-0.9289063 Quadrupole=-14.8539928,8.6347149,6.2192779,-9.1072967,13.5488623,-3.9260326 PG=C01 [X(C16H18Cl1N7O5S1)] 0 -5.1088480303 -0.2463344003 1.1718381341 0 -2.0218894644 -1.6155420085 -0.2285605651 0 -1.6704321512 -1.8262277845 -1.6314456255 0 -2.9717964533 -2.5023041296 0.4238474825 0 -1.2784107814 -1.182419746 2.6733172787 0 3.1167738307 -1.1412015275 -1.8546654514 0 5.4568444224 -0.1284373431 2.0648015732 0 -1.8078484641 1.1162225811 -0.3548564256 0 -0.5668785874 1.0687556955 -0.8677890361 0 -3.7197699573 1.9284017051 0.4938179048 0 -0.5353050276 -1.6689478108 0.5514764202 0 0.9501361354 -1.058680394 2.2510657975 0 2.0293308883 -1.1535238716 0.1773002006 0 3.2003918978 -0.6048865461 2.1744400267 0 -2.5808615831 0.0282365021 0.0098982573 0 -0.0109034561 2.2384027545 -1.1136876313 0 1.3635905669 2.1983207075 -1.7196742381 0 -2.5345631803 2.2525125944 -0.0438691574 0 1.3176773643 2.1057205787 -3.2565220299 0 -0.6755860412 3.4763647387 -0.8635516668 0 -1.9333415252 3.4926123402 -0.3245964736 0 -3.745357666 0.5898151646 0.5323731557 0 2.7173866564 1.9993029523 -3.8613217456 0 -0.3617367651 -1.2942614163 1.8754505546 0 2.1104662151 -0.9415841319 1.488620672 0 3.1544703427 -0.9828971894 -0.529312063 0 4.3159985619 -0.4612234942 1.450852088 0 4.3592537358 -0.6328984534 0.0670914779 0 1.8526120452 -1.4906175184 -2.4700314527 0 5.4451112966 0.0563187522 3.4982354274 0 1.913097881 3.0959521155 -1.4218190539 0 1.8999446568 1.3354372803 -1.3207795369 0 0.799591005 2.9842980201 -3.6567902527 0 0.7211270363 1.2323301183 -3.5391125111 0 -0.1610533783 4.3994405614 -1.0983496561 0 -2.4687467358 4.4074622665 -0.1056734621 0 3.2401862286 1.1138185243 -3.4866208999 0 2.6688830075 1.9255674108 -4.9517595455 0 3.3238653166 2.8763128535 -3.6118301131 0 1.0587930291 -0.8468634558 3.2365135278 0 5.2675514227 -0.4999558759 -0.501848543 0 1.0892071053 -0.7496447265 -2.2365199864 0 1.5320026244 -2.4803864887 -2.1399311919 0 2.0555053958 -1.502059796 -3.5388105447 0 4.7724531657 0.8693094132 3.7765552727 0 6.4716281447 0.3117876375 3.7546266214 0 5.147472634 -0.864280712 4.0028372844 0 0.293696585 -1.5523664042 -0.0583309565