Gaussian 16 GINC-BELVIS19 APULGAR Optimization penoxsulam CONF67 water EM64L-G16RevC.01 15-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 123 123 796 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(C16H14F5N5O5S)] C1[X(C16H14F5N5O5S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 469.2587159999998 0 1 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;2;3;4;5;6;12;13;14;15;16;7;8;9;10;11;1;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0F0F0F0F0F0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6276,1.3508,-1.325;-3.6703,-1.4569,-.7149;-4.8364,-.9696,1.0024;-4.5178,.5274,-.4821;1.6638,4.3419,-.0716;3.3868,3.5909,1.0545;.1462,2.226,.7169;-2.4175,.4503,-2.1336;-1.8561,2.7791,-1.4226;.2476,-4.0404,-.1603;4.4928,-.734,-.6618;-.0352,1.1345,-1.7878;2.2921,-1.1172,-.8295;.1239,-1.1461,-1.1152;1.9934,.1264,-1.2386;3.6655,-2.819,-.1163;-1.7081,.8404,.3892;-2.6876,-.0248,.9083;-.7036,1.335,1.2366;-2.575,-.4593,2.2185;.6922,.0355,-1.3812;-.6146,.8886,2.552;-3.9206,-.4806,.1588;1.159,-1.8723,-.7406;-1.5342,-.0208,3.0224;1.2989,-3.2012,-.2812;3.5232,-1.6032,-.5184;1.3474,2.5324,1.4054;2.5685,-3.6032,.0151;2.2516,3.2127,.4072;-.8208,-3.5907,.677;5.8194,-1.1539,-.3309;.4926,2.0024,-1.8103;-3.3034,-1.1334,2.642;.1618,1.2521,3.2105;-1.4611,-.3771,4.0403;1.1518,3.1905,2.2573;1.8428,1.626,1.7621;2.7451,-4.61,.3723;2.5231,2.5779,-.4358;-1.4851,-2.9087,.1483;-.4448,-3.104,1.5788;-1.3839,-4.476,.9647;5.8902,-1.4462,.7157;6.1425,-1.977,-.9664;6.45,-.2884,-.5089; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3880190/Gau-9515.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3880190/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolopyrimi #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 penoxsulam CONF67 water 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 32 19 19 19 19 19 16 16 16 16 16 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 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 1 1 1 1 1 0 0 0 0 0 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 -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 1 1 1 1 2 3 4 5 6 7 7 10 10 11 11 12 12 13 13 13 14 14 15 16 16 17 17 18 18 19 20 20 22 22 24 25 26 28 28 28 29 30 31 31 31 32 32 32 8 9 12 17 23 23 23 30 30 19 28 26 31 27 32 21 33 15 24 27 21 24 21 27 29 18 19 20 23 22 25 34 25 35 26 36 29 30 37 38 39 40 41 42 43 44 45 46 1.4451 1.4497 1.6723 1.7904 1.3339 1.3377 1.3355 1.3601 1.3604 1.3364 1.4181 1.3506 1.4299 1.31 1.4303 1.3792 1.016 1.3428 1.3646 1.3597 1.3379 1.3187 1.3121 1.2884 1.3549 1.4062 1.4041 1.385 1.5131 1.392 1.3863 1.079 1.3762 1.081 1.413 1.081 1.3643 1.5089 1.0941 1.0929 1.0828 1.0897 1.0891 1.0917 1.0879 1.089 1.0889 1.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 9 9 12 19 26 27 1 1 21 15 15 24 21 13 27 1 1 18 17 17 20 7 7 17 18 18 25 12 12 14 19 19 25 2 2 2 3 3 4 13 13 14 20 20 22 10 10 24 11 11 13 7 7 7 30 30 37 16 16 26 5 5 5 6 6 28 10 10 10 41 41 42 11 11 11 44 44 45 1 1 1 1 1 1 7 10 11 12 12 12 13 13 13 14 15 16 17 17 17 18 18 18 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 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 9 12 17 12 17 17 28 31 32 21 33 33 24 27 27 24 21 29 18 19 19 20 23 23 17 22 22 25 34 34 14 15 15 25 35 35 3 4 18 4 18 18 14 26 26 22 36 36 24 29 29 13 16 16 30 37 38 37 38 38 26 39 39 6 28 40 28 40 40 41 42 43 42 43 43 44 45 46 45 46 46 119.3464 106.5608 109.4786 105.0047 109.7656 105.7191 119.5964 116.0204 117.7957 121.5789 112.9717 114.4039 110.341 127.0255 122.6286 102.0891 100.9282 119.1483 124.0646 116.4365 119.4901 119.0515 124.7563 116.1231 117.0672 122.7246 120.2056 120.6871 120.8245 118.4808 122.5698 119.9925 117.4375 119.4808 120.9169 119.6006 105.8956 108.7856 113.0776 105.8061 110.8343 112.0111 109.1801 117.3447 133.4721 120.8351 119.509 119.6333 122.4356 121.4533 116.1018 114.0739 125.3496 120.5756 106.4921 110.8944 111.2957 110.5493 108.5561 109.013 124.1796 115.9855 119.8328 107.2999 110.3763 108.6006 108.0971 108.7978 113.478 111.6227 111.5035 106.6058 109.3812 108.8007 108.8222 111.1875 111.2367 105.4746 109.7973 109.5006 109.545 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 9 17 17 8 8 9 9 12 12 28 28 19 19 19 31 31 26 26 26 32 32 27 27 27 1 1 33 33 24 27 15 15 27 27 15 15 24 24 24 24 21 21 13 13 29 29 27 27 1 1 19 19 1 1 18 18 17 17 23 23 17 17 17 20 20 20 7 7 17 17 18 18 34 34 19 19 35 35 13 13 14 14 10 10 24 24 7 7 7 37 37 37 38 38 38 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 10 10 10 10 10 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 26 26 26 26 28 28 28 28 28 28 28 28 28 12 12 12 12 12 12 17 17 17 17 17 17 19 19 28 28 28 26 26 31 31 31 27 27 32 32 32 21 21 21 21 15 15 24 24 24 24 27 27 27 27 21 21 24 24 21 21 27 27 29 29 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 22 22 22 22 25 25 25 25 25 25 25 25 26 26 26 26 29 29 29 29 30 30 30 30 30 30 30 30 30 21 33 21 33 21 33 18 19 18 19 18 19 17 22 30 37 38 24 29 41 42 43 13 16 44 45 46 14 15 14 15 21 21 14 26 14 26 11 16 11 16 12 15 13 26 12 14 11 13 26 39 20 23 20 23 7 22 7 22 25 34 25 34 2 3 4 2 3 4 25 35 25 35 22 36 22 36 20 36 20 36 10 29 10 29 16 39 16 39 5 6 40 5 6 40 5 6 40 -76.3625 141.7016 156.1165 14.1807 40.0668 -101.869 -17.615 161.3046 115.1883 -65.8921 -132.048 46.8715 -165.7242 13.6913 163.317 -76.3608 45.1779 -56.8587 124.2918 81.7797 -40.8935 -159.5368 178.8032 -0.8568 -60.6968 62.0105 -179.3036 29.1255 -150.6978 170.5648 -9.2585 -0.5067 -179.7078 1.3681 -178.087 -179.3893 1.1556 -0.7845 178.8933 -179.895 -0.2171 -178.4905 1.3371 -1.53 177.8031 179.3015 -0.5308 178.5347 -1.1047 1.523 -179.0019 173.5216 -9.6224 -5.3669 171.4891 5.6008 -173.8302 -175.4274 5.1415 1.8007 -179.2195 -175.3226 3.6572 78.8953 -162.3749 -44.458 -104.1657 14.5641 132.4809 179.3371 -0.1889 -1.2651 179.2088 2.1208 -179.6125 -176.8825 1.3843 -2.3846 179.3508 177.1478 -1.1168 -179.6537 -0.7467 1.0555 179.9625 178.3673 -1.0888 -0.5513 179.9925 59.4816 176.5537 -62.6797 -61.0629 56.0092 176.7758 179.41 -63.5179 57.2487 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 828 A 796 A 1278 828 3961.4553259686 46 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= 796 RedAO= T EigKep= 1.93D-06 NBF= 796 NBsUse= 792 1.00D-06 EigRej= 8.94D-07 NBFU= 792 Berny optimization. local minimum Step number 31 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00187 0.00424 0.00658 0.01048 0.01207 0.01328 0.01355 0.01661 0.01668 0.01819 0.02071 0.02159 0.02227 0.02259 0.02279 0.02288 0.02303 0.02315 0.02347 0.02412 0.02462 0.02497 0.02563 0.02720 0.02803 0.02856 0.03408 0.04113 0.05315 0.05508 0.05800 0.06176 0.06714 0.08202 0.10200 0.10240 0.10753 0.10801 0.10812 0.10887 0.10957 0.11515 0.11950 0.13102 0.13626 0.14568 0.15080 0.15911 0.15982 0.15995 0.16001 0.16006 0.16028 0.16054 0.16152 0.16178 0.16820 0.20173 0.21827 0.22110 0.22437 0.22886 0.23247 0.23495 0.23810 0.23840 0.24032 0.24673 0.24880 0.24932 0.24972 0.25043 0.25100 0.25143 0.25337 0.25737 0.26660 0.26825 0.27688 0.29013 0.31278 0.31607 0.32755 0.34169 0.34373 0.34621 0.34652 0.34878 0.34934 0.35029 0.35072 0.35304 0.35533 0.35684 0.35876 0.36115 0.36182 0.36326 0.40545 0.41021 0.41891 0.42613 0.43029 0.44210 0.45070 0.45810 0.46542 0.47519 0.48010 0.49108 0.49338 0.50263 0.51730 0.52608 0.52928 0.53262 0.54564 0.55224 0.56558 0.58016 0.58115 0.58548 0.61961 0.64182 0.64643 0.66764 0.70819 0.80686 0.93470 0.98834 1.43007 -4.03532323e-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 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 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 2.75237 2.76791 3.22410 3.43209 2.55429 2.56087 2.55649 2.60671 2.60363 2.55866 2.70608 2.58765 2.74612 2.50323 2.74264 2.63477 1.92291 2.58463 2.60987 2.58993 2.55270 2.51539 2.50760 2.45706 2.58162 2.66882 2.66496 2.62827 2.86918 2.64076 2.63144 2.04108 2.61365 2.04253 2.67428 2.04617 2.59068 2.85307 2.06513 2.06352 2.04673 2.05773 2.05881 2.06553 2.05727 2.05969 2.05972 2.05419 2.07652 1.85921 1.90746 1.82362 1.93275 1.84752 2.08284 2.00676 2.05137 2.08286 1.91291 1.96142 1.92157 2.22909 2.13245 1.79009 1.76044 2.07549 2.17009 2.02626 2.08434 2.08036 2.17483 2.02740 2.03830 2.14673 2.09814 2.10555 2.09159 2.08598 2.13502 2.10021 2.04775 2.08673 2.09832 2.09813 1.84297 1.88517 1.97961 1.84338 1.94182 1.96196 1.90416 2.04834 2.33043 2.10778 2.08697 2.08812 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0.00001 0.00001 -0.00008 -0.00025 -0.00007 -0.00024 -0.00007 -0.00025 0.00013 0.00005 0.00015 0.00007 0.00012 0.00005 -0.00025 -0.00031 0.00023 0.00022 0.00022 0.00070 0.00083 -0.00035 -0.00039 -0.00035 0.00003 0.00003 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00016 0.00017 0.00001 -0.00028 0.00001 -0.00007 0.00027 0.00020 0.00017 0.00017 -0.00015 -0.00015 0.00003 0.00003 -0.00002 0.00008 -0.00003 -0.00002 0.00004 0.00004 0.00001 0.00000 -0.00009 -0.00015 -0.00001 -0.00007 0.00008 0.00014 0.00001 0.00007 -0.00005 -0.00007 0.00000 -0.00002 -0.00003 0.00001 -0.00001 -0.00008 -0.00004 -0.00006 -0.00001 -0.00000 -0.00007 -0.00007 0.00005 0.00006 0.00007 0.00008 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00014 -0.00011 -0.00024 -0.00008 -0.00007 0.00004 0.00005 0.00028 0.00029 0.00029 0.00030 0.00031 0.00031 0.00027 0.00028 0.00028 2.75236 2.76790 3.22410 3.43204 2.55424 2.56084 2.55652 2.60668 2.60361 2.55858 2.70607 2.58762 2.74615 2.50323 2.74268 2.63471 1.92289 2.58464 2.60991 2.58991 2.55273 2.51538 2.50759 2.45708 2.58159 2.66882 2.66497 2.62826 2.86920 2.64077 2.63144 2.04108 2.61365 2.04253 2.67428 2.04617 2.59071 2.85308 2.06513 2.06352 2.04673 2.05773 2.05878 2.06552 2.05727 2.05969 2.05972 2.05419 2.07650 1.85924 1.90748 1.82362 1.93279 1.84745 2.08292 2.00685 2.05136 2.08293 1.91294 1.96147 1.92156 2.22907 2.13248 1.79010 1.76046 2.07547 2.17011 2.02624 2.08435 2.08036 2.17481 2.02742 2.03828 2.14677 2.09813 2.10554 2.09159 2.08599 2.13500 2.10023 2.04774 2.08673 2.09831 2.09814 1.84299 1.88516 1.97962 1.84338 1.94182 1.96193 1.90416 2.04831 2.33047 2.10779 2.08697 2.08813 2.12958 2.11881 2.03439 1.98892 2.18543 2.10881 1.85215 1.93668 1.93515 1.91284 1.89451 1.93039 2.16599 2.03297 2.08422 1.86040 1.92645 1.88962 1.88286 1.89892 2.00046 1.93485 1.91866 1.84485 1.92382 1.91944 1.92085 1.92141 1.92227 1.82608 1.93069 1.93062 1.93031 -1.38050 2.60579 2.69021 0.39332 0.64864 -1.64825 -0.26341 2.80169 2.05698 -1.16110 -2.25959 0.80551 -2.88091 0.25520 2.93828 -1.26817 0.88431 -1.04964 2.12358 1.18808 -0.94336 -3.01581 3.12235 -0.01153 -1.06111 1.07244 -3.13590 0.62125 -2.49776 2.89672 -0.22229 -0.01664 3.13801 0.03496 -3.08565 -3.11884 0.04374 -0.02665 3.10760 3.12943 -0.01950 -3.09200 0.02765 -0.03572 3.08017 3.11313 -0.00698 3.11689 -0.01650 0.02775 -3.11808 2.98381 -0.19652 -0.07890 3.02395 0.15042 -2.98585 -3.06368 0.08323 0.01872 -3.13490 -3.08734 0.04222 1.38059 -2.82780 -0.76442 -1.79868 0.27611 2.33949 3.12097 -0.01665 -0.02628 3.11928 0.03911 -3.12916 -3.09049 0.02443 -0.03517 3.13311 3.10245 -0.01245 3.14002 -0.03175 0.02578 3.13719 3.10906 -0.02817 -0.00255 -3.13978 1.13980 -3.11707 -0.99907 -0.95253 1.07378 -3.09141 -3.06254 -1.03622 1.08178 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.001591 0.000358 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.015799e-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 1 1 1 1 2 3 4 5 6 7 7 10 10 11 11 12 12 13 13 13 14 14 15 16 16 17 17 18 18 19 20 20 22 22 24 25 26 28 28 28 29 30 31 31 31 32 32 32 8 9 12 17 23 23 23 30 30 19 28 26 31 27 32 21 33 15 24 27 21 24 21 27 29 18 19 20 23 22 25 34 25 35 26 36 29 30 37 38 39 40 41 42 43 44 45 46 1.4565 1.4647 1.7061 1.8162 1.3517 1.3552 1.3528 1.3794 1.3778 1.354 1.432 1.3693 1.4532 1.3247 1.4513 1.3943 1.0176 1.3677 1.3811 1.3705 1.3508 1.3311 1.327 1.3002 1.3661 1.4123 1.4102 1.3908 1.5183 1.3974 1.3925 1.0801 1.3831 1.0809 1.4152 1.0828 1.3709 1.5098 1.0928 1.092 1.0831 1.0889 1.0895 1.093 1.0887 1.0899 1.09 1.087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 9 9 12 19 26 27 1 1 21 15 15 24 21 13 27 1 1 18 17 17 20 7 7 17 18 18 25 12 12 14 19 19 25 2 2 2 3 3 4 13 13 14 20 20 22 10 10 24 11 11 13 7 7 7 30 30 37 16 16 26 5 5 5 6 6 28 10 10 10 41 41 42 11 11 11 44 44 45 1 1 1 1 1 1 7 10 11 12 12 12 13 13 13 14 15 16 17 17 17 18 18 18 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 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 9 12 17 12 17 17 28 31 32 21 33 33 24 27 27 24 21 29 18 19 19 20 23 23 17 22 22 25 34 34 14 15 15 25 35 35 3 4 18 4 18 18 14 26 26 22 36 36 24 29 29 13 16 16 30 37 38 37 38 38 26 39 39 6 28 40 28 40 40 41 42 43 42 43 43 44 45 46 45 46 46 118.9757 106.5251 109.2892 104.4858 110.7386 105.8549 119.3377 114.9788 117.535 119.3392 109.6016 112.3813 110.0978 127.7175 122.1802 102.5647 100.866 118.9166 124.3372 116.0963 119.424 119.1956 124.6086 116.1615 116.7859 122.9985 120.2148 120.6389 119.8394 119.5181 122.3275 120.3331 117.3274 119.5607 120.2251 120.2139 105.5942 108.0122 113.4231 105.6179 111.2581 112.412 109.1005 117.3612 133.5235 120.7671 119.5747 119.6407 122.01 121.404 116.563 113.956 125.2161 120.8264 106.1235 110.9633 110.8755 109.5965 108.5455 110.6036 124.1001 116.48 119.4195 106.5931 110.3782 108.2667 107.8782 108.8004 114.619 110.8575 109.9324 105.7042 110.2253 109.975 110.0566 110.0892 110.1388 104.6277 110.6193 110.6161 110.5979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 9 9 17 17 8 8 9 9 12 12 28 28 19 19 19 31 31 26 26 26 32 32 27 27 27 1 1 33 33 24 27 15 15 27 27 15 15 24 24 24 24 21 21 13 13 29 29 27 27 1 1 19 19 1 1 18 18 17 17 23 23 17 17 17 20 20 20 7 7 17 17 18 18 34 34 19 19 35 35 13 13 14 14 10 10 24 24 7 7 7 37 37 37 38 38 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 10 10 10 10 10 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 26 26 26 26 28 28 28 28 28 28 28 28 12 12 12 12 12 12 17 17 17 17 17 17 19 19 28 28 28 26 26 31 31 31 27 27 32 32 32 21 21 21 21 15 15 24 24 24 24 27 27 27 27 21 21 24 24 21 21 27 27 29 29 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 22 22 22 22 25 25 25 25 25 25 25 25 26 26 26 26 29 29 29 29 30 30 30 30 30 30 30 30 21 33 21 33 21 33 18 19 18 19 18 19 17 22 30 37 38 24 29 41 42 43 13 16 44 45 46 14 15 14 15 21 21 14 26 14 26 11 16 11 16 12 15 13 26 12 14 11 13 26 39 20 23 20 23 7 22 7 22 25 34 25 34 2 3 4 2 3 4 25 35 25 35 22 36 22 36 20 36 20 36 10 29 10 29 16 39 16 39 5 6 40 5 6 40 5 6 -79.0921 149.3155 154.1417 22.5492 37.1688 -94.4237 -15.0992 160.5224 117.8482 -66.5302 -129.4718 46.1498 -165.0497 14.6397 168.3381 -72.6737 50.6545 -60.1803 121.6245 68.092 -54.0283 -172.773 178.8957 -0.6627 -60.7972 61.4457 -179.6741 35.5957 -143.1109 165.9601 -12.7465 -0.954 179.8108 2.0027 -176.7903 -178.7121 2.4949 -1.5371 178.0427 179.3115 -1.1087 -177.1606 1.5828 -2.0454 176.4762 178.371 -0.3987 178.5824 -0.9476 1.5895 -178.6531 170.9651 -11.2515 -4.5203 173.2632 8.6139 -171.0848 -175.5365 4.7648 1.0756 -179.6127 -176.8919 2.4198 79.1036 -162.0218 -43.7974 -103.0522 15.8224 134.0468 178.8191 -0.954 -1.5017 178.7252 2.2379 -179.291 -177.076 1.3951 -2.0159 179.5141 177.7572 -0.7129 179.9107 -1.8114 1.4838 179.7616 178.1404 -1.6103 -0.1486 -179.8993 65.2898 -178.6114 -57.2591 -54.5934 61.5054 -177.1423 -175.4861 -59.3874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0610534085 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 469.2587159999998 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;2;3;4;5;6;12;13;14;15;16;7;8;9;10;11;1;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0F0F0F0F0F0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6276,1.3508,-1.325;-3.6703,-1.4569,-.7149;-4.8364,-.9696,1.0024;-4.5178,.5274,-.4821;1.6638,4.3419,-.0716;3.3868,3.5909,1.0545;.1462,2.226,.7169;-2.4175,.4503,-2.1335;-1.8561,2.7791,-1.4226;.2476,-4.0404,-.1603;4.4928,-.734,-.6618;-.0352,1.1345,-1.7879;2.2921,-1.1172,-.8295;.1239,-1.1461,-1.1152;1.9934,.1264,-1.2386;3.6655,-2.819,-.1163;-1.7081,.8404,.3892;-2.6876,-.0248,.9083;-.7036,1.335,1.2366;-2.575,-.4593,2.2185;.6922,.0355,-1.3812;-.6146,.8886,2.552;-3.9206,-.4806,.1588;1.159,-1.8723,-.7406;-1.5342,-.0208,3.0224;1.2989,-3.2012,-.2812;3.5232,-1.6032,-.5185;1.3474,2.5324,1.4054;2.5685,-3.6032,.0151;2.2516,3.2127,.4072;-.8208,-3.5907,.677;5.8194,-1.1539,-.3309;.4926,2.0024,-1.8103;-3.3034,-1.1334,2.642;.1618,1.252,3.2105;-1.4611,-.3771,4.0403;1.1518,3.1905,2.2573;1.8427,1.626,1.7621;2.7451,-4.61,.3723;2.5231,2.5779,-.4358;-1.4851,-2.9087,.1483;-.4448,-3.1039,1.5788;-1.3839,-4.476,.9647;5.8902,-1.4462,.7157;6.1425,-1.977,-.9664;6.45,-.2884,-.5089; 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2.047592 1.337904 1.312082 4.311401 3.089330 4.082750 3.238771 4.886468 0.000000 4.033802 5.050893 4.866045 4.957006 4.898939 5.055280 2.394795 5.039567 4.573066 5.691591 6.248674 4.385280 4.889411 4.258406 4.663777 6.259770 2.424030 2.798899 1.391990 2.402413 4.231522 0.000000 3.288404 1.333924 1.337700 1.335483 7.382049 8.412900 4.916805 2.894986 4.169929 5.490674 8.457057 4.636189 6.322911 4.292347 6.107040 7.943060 2.587089 1.513116 3.847922 2.460291 4.890415 4.304841 0.000000 4.300575 4.847143 6.308516 6.168608 6.270483 6.167054 4.466097 4.486194 5.584921 2.422366 3.523646 3.400534 1.364553 1.318697 2.222364 2.751097 4.105553 4.574762 4.202975 4.969455 2.065901 4.648603 5.343018 0.000000 4.559590 4.537887 3.985657 4.635076 6.231565 6.413460 3.631332 5.252199 5.263113 5.427775 7.099673 5.169112 5.538866 4.597302 5.533593 6.687118 2.775845 2.408286 2.391011 1.386345 4.934720 1.376166 3.755805 4.984102 0.000000 5.511306 5.284257 6.653548 6.912125 7.554792 7.230184 5.637272 5.529584 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0.1677813 0.1204329 0.0869282 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= 814 812 814 814 814 MxSgAt= 46 MxSgA2= 46. 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= 796 RedAO= T EigKep= 2.16D-06 NBF= 796 NBsUse= 792 1.00D-06 EigRej= 9.91D-07 NBFU= 792 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= 817 817 817 817 817 MxSgAt= 46 MxSgA2= 46. 1 3.67517455e+00 -1.17055695e+00 4.82932999e+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 16 9 9 9 9 9 8 8 8 8 8 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 0.003853077 -0.004557059 0.005565592 0.002203077 -0.010906026 -0.011381767 -0.011637924 -0.006267690 0.009473626 -0.007220980 0.010849993 -0.008717740 -0.005133154 0.011991686 -0.004702872 0.010670357 0.004023999 0.006152033 0.003166805 0.006601620 -0.008054837 -0.009036891 -0.008553730 -0.007942886 -0.002945713 0.017669556 -0.003401735 -0.002105198 -0.010911909 -0.003577048 0.003779411 0.011547952 -0.003259112 0.003751420 0.005570909 -0.008765734 0.007470916 -0.002661715 0.001841901 -0.013736610 -0.003407757 -0.001251576 0.009744978 0.016376324 -0.002989924 0.009562157 -0.007324919 0.003623571 -0.003473301 -0.000258487 0.001256130 0.000198378 -0.000267789 0.001341107 -0.002246936 -0.004557773 0.003817816 -0.002247664 -0.003643753 0.003370024 -0.006122457 0.004213524 -0.003377758 0.003344722 0.000805909 0.004427752 0.010898463 0.003187720 0.007244002 -0.002358918 -0.012265178 0.003259170 0.000314744 -0.001777746 0.004141599 0.004000201 0.006873856 -0.000648826 -0.002864121 -0.001922485 -0.000347530 0.004536763 -0.000116830 0.007124905 0.000535553 -0.009087147 0.002222839 -0.004110378 -0.014363893 -0.002566173 -0.011459512 0.002615701 0.006997604 0.011926590 -0.001842038 0.002478368 -0.000507778 0.001192723 0.003133071 -0.001620452 -0.000363618 -0.001295548 0.000288338 0.000524281 -0.000984993 0.000069186 -0.000423312 0.001335016 0.000280024 0.001499687 -0.001324874 0.000633472 -0.000157921 -0.001463547 -0.001380328 -0.000751591 0.000212197 -0.000465871 0.000313403 -0.000575273 0.000303547 0.001593257 -0.001657894 0.002288997 0.000480699 0.000365070 -0.000012291 -0.001809280 -0.000329231 -0.001703679 -0.000354728 0.001318356 -0.001303277 -0.001256208 -0.001379604 -0.000127740 0.001877785 -0.000705263 0.017669556 0.005702451 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2165.91401379472 -2165.91401453814 -0.000000743425 -2165.91401453351 0.000000004635 -2165.91401454759 -0.000000014079 -2165.91401454823 -0.000000000638 -2165.91401454821 0.000000000015 -2165.91401454812 0.000000000091 -2165.91401454799 0.000000000125 -2165.91401455 8 2.159192709515e+03 -1.299409257223e+04 4.720634886890e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773480515 LenY= 3772794103 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) PT513203S 2022-06-16T00:19:26.000 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 S F F F F F O O O O O 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 0.973340 -0.033459 -0.136143 -0.082999 -0.155405 -0.162947 -0.007173 -0.142930 -0.243775 -0.263691 -0.167467 -0.436263 -0.139950 -0.061167 -0.077966 -0.167214 -0.732440 0.074121 0.062012 -0.422353 -0.356206 0.113336 0.594871 0.340487 -0.610182 -0.099880 0.237428 -0.089088 -0.113295 -0.084031 -0.359644 -0.174124 0.368827 0.178905 0.198398 0.186539 0.229147 0.228956 0.186452 0.246109 0.178013 0.180464 0.176320 0.186679 0.187268 0.192117 -0.00000 -89.10284 -24.72519 -24.72512 -24.72296 -24.70180 -24.69876 -19.19106 -19.18862 -19.16237 -19.14947 -19.14641 -14.44006 -14.38048 -14.36190 -14.33604 -14.33024 -10.44883 -10.34359 -10.33381 -10.29575 -10.28136 -10.27708 -10.25510 -10.24880 -10.24709 -10.23982 -10.22933 -10.22561 -10.21469 -10.20372 -10.20122 -10.20101 -8.16342 -6.12642 -6.12572 -6.12458 -1.33241 -1.26586 -1.24408 -1.24151 -1.20976 -1.15544 -1.13920 -1.10823 -1.10091 -1.07168 -1.04254 -0.99474 -0.96275 -0.92917 -0.90344 -0.86435 -0.81970 -0.81122 -0.80458 -0.77211 -0.74548 -0.73024 -0.71050 -0.69913 -0.69086 -0.67954 -0.67053 -0.64290 -0.63627 -0.63034 -0.61175 -0.60602 -0.60124 -0.58584 -0.57571 -0.56893 -0.56428 -0.55925 -0.54737 -0.53420 -0.53291 -0.52925 -0.52628 -0.51795 -0.50798 -0.50257 -0.49511 -0.49091 -0.48789 -0.48428 -0.48051 -0.47967 -0.46688 -0.46305 -0.45314 -0.44473 -0.44260 -0.44151 -0.43623 -0.43408 -0.43170 -0.42835 -0.42509 -0.41895 -0.41176 -0.40898 -0.39850 -0.39196 -0.38556 -0.37896 -0.37802 -0.37286 -0.36700 -0.35994 -0.35886 -0.35105 -0.34768 -0.34283 -0.33898 -0.32857 -0.32068 -0.31478 -0.29730 -0.29436 -0.27460 -0.26373 -0.24139 -0.07535 -0.05026 -0.04093 -0.03394 -0.00161 0.00504 0.01066 0.01264 0.01585 0.01930 0.02470 0.02682 0.02987 0.03146 0.04034 0.04164 0.04401 0.04830 0.04983 0.05285 0.05801 0.05839 0.06174 0.06327 0.06561 0.06733 0.07392 0.07646 0.07883 0.08188 0.08710 0.08794 0.09149 0.09378 0.09695 0.10141 0.10596 0.10722 0.11031 0.11185 0.11466 0.11915 0.12147 0.12274 0.12384 0.12573 0.12955 0.13397 0.13726 0.13920 0.14057 0.14151 0.14688 0.14962 0.15087 0.15294 0.15685 0.16205 0.16363 0.16558 0.16679 0.16840 0.17189 0.17361 0.17856 0.18008 0.18397 0.18532 0.18622 0.19094 0.19335 0.19481 0.19518 0.20077 0.20259 0.20407 0.20848 0.20884 0.21082 0.21568 0.21686 0.22308 0.22394 0.22492 0.22850 0.23068 0.23525 0.23682 0.23964 0.24033 0.24168 0.24611 0.24809 0.25240 0.25285 0.25527 0.25682 0.26069 0.26246 0.26353 0.26812 0.27196 0.27442 0.27561 0.27864 0.28314 0.28429 0.28671 0.28856 0.28942 0.29168 0.29621 0.29871 0.30125 0.30543 0.30791 0.31070 0.31430 0.31602 0.31667 0.31834 0.32159 0.32626 0.32809 0.32939 0.33127 0.33423 0.33822 0.34123 0.34331 0.34620 0.35076 0.35186 0.35507 0.35766 0.36397 0.36505 0.36763 0.37060 0.37211 0.37614 0.37938 0.38225 0.38628 0.38763 0.39385 0.39743 0.40250 0.40532 0.40902 0.41194 0.41515 0.41875 0.42089 0.42621 0.42758 0.42933 0.43625 0.43745 0.43875 0.44211 0.45055 0.45446 0.45839 0.46361 0.46917 0.47550 0.48304 0.48337 0.48887 0.49075 0.49566 0.49909 0.50599 0.50712 0.51598 0.52129 0.52511 0.53542 0.53962 0.54957 0.55201 0.55683 0.55989 0.56120 0.56741 0.57300 0.57740 0.58827 0.58997 0.59518 0.60584 0.60736 0.61188 0.61253 0.62266 0.62737 0.63019 0.63676 0.64390 0.64724 0.65500 0.65726 0.65906 0.66254 0.66872 0.67728 0.68372 0.68957 0.69649 0.69920 0.70621 0.70874 0.71696 0.72217 0.72582 0.72893 0.73408 0.74152 0.74607 0.74793 0.75536 0.76180 0.76847 0.77534 0.77892 0.78226 0.79319 0.80656 0.81355 0.82026 0.82123 0.82354 0.83098 0.84093 0.84722 0.85403 0.85749 0.86578 0.87239 0.87649 0.89020 0.89408 0.89927 0.90324 0.91265 0.91396 0.92574 0.93103 0.93509 0.93989 0.94653 0.95194 0.95821 0.96419 0.97699 0.98005 0.98612 0.99006 0.99564 1.00262 1.00638 1.01356 1.01631 1.02643 1.03080 1.04052 1.04543 1.05424 1.05843 1.06191 1.06586 1.07457 1.07730 1.08243 1.09235 1.09717 1.10830 1.11625 1.12481 1.12664 1.13131 1.13954 1.14207 1.14589 1.15012 1.16486 1.17026 1.17595 1.18084 1.19750 1.20090 1.21440 1.21647 1.22387 1.22958 1.23809 1.24315 1.25342 1.25389 1.25989 1.27744 1.28905 1.29708 1.30364 1.31557 1.32455 1.33687 1.33995 1.34849 1.35725 1.36191 1.36736 1.37263 1.38057 1.38836 1.39489 1.39958 1.41127 1.42317 1.42694 1.43606 1.44577 1.44777 1.45048 1.45356 1.45597 1.46165 1.47191 1.48091 1.49170 1.49274 1.49826 1.50268 1.50601 1.51526 1.52559 1.52914 1.53483 1.54009 1.54822 1.54887 1.55631 1.55999 1.56421 1.56821 1.57739 1.58782 1.59219 1.59879 1.60805 1.61360 1.61546 1.62552 1.63171 1.63974 1.64949 1.65558 1.66054 1.66873 1.67061 1.67791 1.68867 1.69003 1.69880 1.71164 1.71592 1.72307 1.73251 1.73538 1.74431 1.74881 1.75195 1.77356 1.77987 1.78328 1.79253 1.80299 1.80663 1.81400 1.82007 1.83384 1.83472 1.84542 1.84931 1.85537 1.86520 1.87988 1.88637 1.89626 1.90022 1.90231 1.90445 1.91410 1.92601 1.92900 1.93281 1.93737 1.95182 1.95994 1.96537 1.97984 1.98687 1.99114 2.00359 2.01412 2.01991 2.04146 2.04553 2.05114 2.05688 2.06365 2.07849 2.08076 2.10277 2.10582 2.11464 2.11656 2.13075 2.14021 2.15238 2.16781 2.19402 2.20147 2.20706 2.22081 2.22813 2.24138 2.25123 2.25796 2.27502 2.28504 2.30052 2.31247 2.31525 2.32139 2.32977 2.33842 2.36564 2.38558 2.39610 2.43266 2.43755 2.45209 2.47645 2.47929 2.48740 2.50297 2.51301 2.51789 2.53267 2.54665 2.55072 2.55616 2.57027 2.57757 2.58333 2.59224 2.60255 2.62929 2.63634 2.64422 2.66222 2.68179 2.70066 2.70838 2.70963 2.71901 2.72645 2.73047 2.73681 2.74897 2.75330 2.75809 2.77220 2.77556 2.78214 2.78624 2.80256 2.81368 2.82061 2.82336 2.83195 2.84328 2.85168 2.85506 2.86297 2.87001 2.87197 2.88029 2.88830 2.89435 2.90104 2.91067 2.91813 2.93196 2.94645 2.95436 2.96214 2.97621 2.99314 3.00005 3.00428 3.01418 3.01901 3.02220 3.02957 3.04031 3.05119 3.06632 3.08191 3.08920 3.10537 3.11455 3.12317 3.12551 3.13862 3.14821 3.16622 3.20220 3.21016 3.22814 3.23008 3.23853 3.25174 3.28105 3.31629 3.32746 3.34699 3.36818 3.39745 3.40788 3.42517 3.46833 3.49055 3.50653 3.54175 3.57116 3.57674 3.59961 3.63421 3.65980 3.67219 3.68201 3.70733 3.72646 3.72918 3.74343 3.75148 3.76149 3.76203 3.76775 3.77096 3.77154 3.77743 3.78454 3.79747 3.81233 3.82290 3.83175 3.83563 3.85328 3.86703 3.90383 3.90832 3.91752 3.92123 3.94366 3.98199 3.99948 4.00987 4.01963 4.02795 4.03740 4.05186 4.05702 4.08268 4.10528 4.11438 4.12494 4.13878 4.15868 4.17545 4.18447 4.20163 4.24522 4.25840 4.32036 4.34348 4.42324 4.48535 4.68516 4.69649 4.74372 4.74908 4.82456 4.88701 4.91257 4.91489 4.93780 5.00043 5.05506 5.07903 5.10137 5.10599 5.13765 5.14582 5.16277 5.17041 5.31617 5.32432 5.36743 5.40465 5.45504 5.47923 5.74431 5.80846 5.82978 6.34562 6.35439 6.36298 6.37660 6.38872 6.39431 6.40495 6.40830 6.41516 6.46112 6.49242 6.55047 6.71685 6.73046 6.75739 8.20873 17.39287 17.46086 17.54536 23.49882 23.64133 23.66651 23.70990 23.85488 23.88840 23.89528 23.92060 23.92896 23.93447 23.95180 23.97987 24.00421 24.06550 24.09172 24.16816 35.47935 35.53949 35.63625 35.68626 35.72683 49.89797 49.94104 49.94316 49.95665 49.96790 66.75905 66.76829 66.78326 66.80774 66.83282 189.32430 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 S F F F F F O O O O O 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 0.831096 -0.040267 -0.130774 -0.090411 -0.169210 -0.168102 -0.033266 -0.137416 -0.249818 -0.271039 -0.180582 -0.359602 -0.167238 -0.088282 -0.003845 -0.159025 -0.719584 0.162348 -0.095093 -0.379379 -0.250981 0.148695 0.542561 0.377962 -0.547025 -0.144159 0.193255 -0.102307 -0.094574 -0.101520 -0.362706 -0.171654 0.350651 0.182026 0.200968 0.190269 0.234750 0.234367 0.191487 0.257404 0.185241 0.182558 0.179491 0.189192 0.189310 0.194229 -0.00000 3.91529146e+00 -1.68704555e+00 4.80534847e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.9517 -4.2880 12.2140 16.3280 -190.9174 -213.3788 -180.5825 1.2731 -17.1649 -2.9623 4.0421 -18.4192 14.3771 1.2731 -17.1649 -2.9623 205.6699 -65.5284 80.9201 -17.0297 -51.4664 43.6813 11.0019 14.0307 37.2471 -4.3462 -7243.8026 -5971.6048 -1785.5765 -39.0789 -30.7427 106.3590 -79.3507 -49.3749 13.6729 -2356.3184 -1679.5563 -1182.0305 -6.8368 -80.8773 111.4106 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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Gaussian 16 GINC-BELVIS19 APULGAR Optimization penoxsulam CONF67 water EM64L-G16RevC.01 132 C1[X(C16H14F5N5O5S)] 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 0 469.2587159999998 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Optimization penoxsulam CONF67 water 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 32 19 19 19 19 19 16 16 16 16 16 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 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 1 1 1 1 1 0 0 0 0 0 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 13.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolopyrimidine/penoxsulam/water/CONF67/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 1 1 1 1 2 3 4 5 6 7 7 10 10 11 11 12 12 13 13 13 14 14 15 16 16 17 17 18 18 19 20 20 22 22 24 25 26 28 28 28 29 30 31 31 31 32 32 32 8 9 12 17 23 23 23 30 30 19 28 26 31 27 32 21 33 15 24 27 21 24 21 27 29 18 19 20 23 22 25 34 25 35 26 36 29 30 37 38 39 40 41 42 43 44 45 46 1.4565 1.4647 1.7061 1.8162 1.3517 1.3552 1.3528 1.3794 1.3778 1.354 1.432 1.3693 1.4532 1.3247 1.4513 1.3943 1.0176 1.3677 1.3811 1.3705 1.3508 1.3311 1.327 1.3002 1.3661 1.4123 1.4102 1.3908 1.5183 1.3974 1.3925 1.0801 1.3831 1.0809 1.4152 1.0828 1.3709 1.5098 1.0928 1.092 1.0831 1.0889 1.0895 1.093 1.0887 1.0899 1.09 1.087 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 8 9 9 12 19 26 27 1 1 21 15 15 24 21 13 27 1 1 18 17 17 20 7 7 17 18 18 25 12 12 14 19 19 25 2 2 2 3 3 4 13 13 14 20 20 22 10 10 24 11 11 13 7 7 7 30 30 37 16 16 26 5 5 5 6 6 28 10 10 10 41 41 42 11 11 11 44 44 45 1 1 1 1 1 1 7 10 11 12 12 12 13 13 13 14 15 16 17 17 17 18 18 18 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 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 9 12 17 12 17 17 28 31 32 21 33 33 24 27 27 24 21 29 18 19 19 20 23 23 17 22 22 25 34 34 14 15 15 25 35 35 3 4 18 4 18 18 14 26 26 22 36 36 24 29 29 13 16 16 30 37 38 37 38 38 26 39 39 6 28 40 28 40 40 41 42 43 42 43 43 44 45 46 45 46 46 118.9757 106.5251 109.2892 104.4858 110.7386 105.8549 119.3377 114.9788 117.535 119.3392 109.6016 112.3813 110.0978 127.7175 122.1802 102.5647 100.866 118.9166 124.3372 116.0963 119.424 119.1956 124.6086 116.1615 116.7859 122.9985 120.2148 120.6389 119.8394 119.5181 122.3275 120.3331 117.3274 119.5607 120.2251 120.2139 105.5942 108.0122 113.4231 105.6179 111.2581 112.412 109.1005 117.3612 133.5235 120.7671 119.5747 119.6407 122.01 121.404 116.563 113.956 125.2161 120.8264 106.1235 110.9633 110.8755 109.5965 108.5455 110.6036 124.1001 116.48 119.4195 106.5931 110.3782 108.2667 107.8782 108.8004 114.619 110.8575 109.9324 105.7042 110.2253 109.975 110.0566 110.0892 110.1388 104.6277 110.6193 110.6161 110.5979 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 9 9 17 17 8 8 9 9 12 12 28 28 19 19 19 31 31 26 26 26 32 32 27 27 27 1 1 33 33 24 27 15 15 27 27 15 15 24 24 24 24 21 21 13 13 29 29 27 27 1 1 19 19 1 1 18 18 17 17 23 23 17 17 17 20 20 20 7 7 17 17 18 18 34 34 19 19 35 35 13 13 14 14 10 10 24 24 7 7 7 37 37 37 38 38 38 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 10 10 10 10 10 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 26 26 26 26 28 28 28 28 28 28 28 28 28 12 12 12 12 12 12 17 17 17 17 17 17 19 19 28 28 28 26 26 31 31 31 27 27 32 32 32 21 21 21 21 15 15 24 24 24 24 27 27 27 27 21 21 24 24 21 21 27 27 29 29 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 22 22 22 22 25 25 25 25 25 25 25 25 26 26 26 26 29 29 29 29 30 30 30 30 30 30 30 30 30 21 33 21 33 21 33 18 19 18 19 18 19 17 22 30 37 38 24 29 41 42 43 13 16 44 45 46 14 15 14 15 21 21 14 26 14 26 11 16 11 16 12 15 13 26 12 14 11 13 26 39 20 23 20 23 7 22 7 22 25 34 25 34 2 3 4 2 3 4 25 35 25 35 22 36 22 36 20 36 20 36 10 29 10 29 16 39 16 39 5 6 40 5 6 40 5 6 40 -79.0921 149.3155 154.1417 22.5492 37.1688 -94.4237 -15.0992 160.5224 117.8482 -66.5302 -129.4718 46.1498 -165.0497 14.6397 168.3381 -72.6737 50.6545 -60.1803 121.6245 68.092 -54.0283 -172.773 178.8957 -0.6627 -60.7972 61.4457 -179.6741 35.5957 -143.1109 165.9601 -12.7465 -0.954 179.8108 2.0027 -176.7903 -178.7121 2.4949 -1.5371 178.0427 179.3115 -1.1087 -177.1606 1.5828 -2.0454 176.4762 178.371 -0.3987 178.5824 -0.9476 1.5895 -178.6531 170.9651 -11.2515 -4.5203 173.2632 8.6139 -171.0848 -175.5365 4.7648 1.0756 -179.6127 -176.8919 2.4198 79.1036 -162.0218 -43.7974 -103.0522 15.8224 134.0468 178.8191 -0.954 -1.5017 178.7252 2.2379 -179.291 -177.076 1.3951 -2.0159 179.5141 177.7572 -0.7129 179.9107 -1.8114 1.4838 179.7616 178.1404 -1.6103 -0.1486 -179.8993 65.2898 -178.6114 -57.2591 -54.5934 61.5054 -177.1423 -175.4861 -59.3874 61.9649 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00173 0.00312 0.00367 0.00454 0.00509 0.00619 0.00836 0.01056 0.01119 0.01174 0.01245 0.01490 0.01653 0.01671 0.01876 0.01895 0.02103 0.02187 0.02272 0.02383 0.02428 0.02446 0.02480 0.02741 0.03339 0.03644 0.04319 0.04473 0.04521 0.04632 0.04985 0.05564 0.05755 0.07348 0.08185 0.08263 0.08346 0.08411 0.09645 0.10056 0.10443 0.11046 0.11341 0.11465 0.11774 0.12139 0.12218 0.12323 0.12400 0.12550 0.12567 0.12905 0.13736 0.15396 0.15706 0.16354 0.16792 0.17923 0.18189 0.18679 0.18781 0.18813 0.18866 0.19380 0.19465 0.19868 0.20201 0.20908 0.21037 0.21328 0.22069 0.22370 0.22497 0.22748 0.22939 0.23498 0.23750 0.24396 0.25341 0.25482 0.25664 0.26188 0.27843 0.29322 0.29595 0.30885 0.31360 0.31717 0.32107 0.32734 0.32892 0.33059 0.33620 0.33644 0.33931 0.34158 0.34287 0.34484 0.34549 0.34687 0.34863 0.35366 0.35763 0.35808 0.36200 0.36246 0.36589 0.37293 0.38101 0.38677 0.40960 0.41146 0.42168 0.43451 0.43475 0.43964 0.44927 0.45834 0.47669 0.48097 0.49038 0.50007 0.50336 0.51609 0.52498 0.55341 0.56016 0.58667 0.60953 0.71021 0.72533 1.41189 Angle between quadratic step and forces= 69.49 degrees. 1 2 0.00035348 0.00000016 0.00000007 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 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 2.75237 2.76791 3.22410 3.43209 2.55429 2.56087 2.55649 2.60671 2.60363 2.55866 2.70608 2.58765 2.74612 2.50323 2.74264 2.63477 1.92291 2.58463 2.60987 2.58993 2.55270 2.51539 2.50760 2.45706 2.58162 2.66882 2.66496 2.62827 2.86918 2.64076 2.63144 2.04108 2.61365 2.04253 2.67428 2.04617 2.59068 2.85307 2.06513 2.06352 2.04673 2.05773 2.05881 2.06553 2.05727 2.05969 2.05972 2.05419 2.07652 1.85921 1.90746 1.82362 1.93275 1.84752 2.08284 2.00676 2.05137 2.08286 1.91291 1.96142 1.92157 2.22909 2.13245 1.79009 1.76044 2.07549 2.17009 2.02626 2.08434 2.08036 2.17483 2.02740 2.03830 2.14673 2.09814 2.10555 2.09159 2.08598 2.13502 2.10021 2.04775 2.08673 2.09832 2.09813 1.84297 1.88517 1.97961 1.84338 1.94182 1.96196 1.90416 2.04834 2.33043 2.10778 2.08697 2.08812 2.12948 2.11890 2.03441 1.98891 2.18543 2.10882 1.85220 1.93668 1.93514 1.91282 1.89448 1.93040 2.16595 2.03296 2.08426 1.86040 1.92646 1.88961 1.88283 1.89893 2.00048 1.93483 1.91868 1.84489 1.92379 1.91943 1.92085 1.92142 1.92229 1.82610 1.93067 1.93062 1.93030 -1.38042 2.60605 2.69028 0.39356 0.64872 -1.64800 -0.26353 2.80164 2.05684 -1.16117 -2.25971 0.80547 -2.88066 0.25551 2.93805 -1.26840 0.88409 -1.05034 2.12275 1.18843 -0.94297 -3.01546 3.12232 -0.01157 -1.06111 1.07243 -3.13590 0.62126 -2.49776 2.89655 -0.22247 -0.01665 3.13829 0.03495 -3.08557 -3.11911 0.04354 -0.02683 3.10743 3.12958 -0.01935 -3.09204 0.02763 -0.03570 3.08009 3.11316 -0.00696 3.11685 -0.01654 0.02774 -3.11808 2.98390 -0.19638 -0.07889 3.02401 0.15034 -2.98599 -3.06369 0.08316 0.01877 -3.13483 -3.08735 0.04223 1.38062 -2.82781 -0.76441 -1.79860 0.27615 2.33956 3.12098 -0.01665 -0.02621 3.11934 0.03906 -3.12922 -3.09056 0.02435 -0.03518 3.13311 3.10245 -0.01244 3.14003 -0.03162 0.02590 3.13743 3.10914 -0.02810 -0.00259 -3.13984 1.13952 -3.11736 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-3.11885 0.04374 -0.02665 3.10760 3.12944 -0.01949 -3.09200 0.02766 -0.03572 3.08016 3.11313 -0.00699 3.11688 -0.01650 0.02776 -3.11808 2.98381 -0.19653 -0.07891 3.02394 0.15042 -2.98586 -3.06369 0.08322 0.01873 -3.13489 -3.08733 0.04223 1.38060 -2.82779 -0.76440 -1.79867 0.27613 2.33951 3.12099 -0.01665 -0.02626 3.11929 0.03911 -3.12916 -3.09049 0.02442 -0.03518 3.13310 3.10245 -0.01244 3.14003 -0.03175 0.02580 3.13720 3.10905 -0.02818 -0.00255 -3.13978 1.13981 -3.11707 -0.99907 -0.95253 1.07378 -3.09140 -3.06253 -1.03622 1.08178 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.001923 0.000353 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.071323e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 828 A 796 A 796 1278 828 123 123 3948.3991651263 46 46 46 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 -0.0624046669 PCM SMD-Coulomb. 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AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;2;3;4;5;6;12;13;14;15;16;7;8;9;10;11;1;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0F0F0F0F0F0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6927,1.3091,-1.3785;-3.6076,-1.6146,-.7433;-4.7678,-1.2061,1.0274;-4.5548,.338,-.464;1.4395,4.633,.1113;3.3107,3.7444,.883;.0916,2.2507,.6466;-2.4853,.3833,-2.176;-1.9511,2.7462,-1.4942;.2163,-4.0573,-.1718;4.4547,-.6313,-.3282;-.0744,1.1243,-1.886;2.2677,-1.0694,-.6922;.1194,-1.172,-1.1985;1.9598,.1849,-1.1423;3.6183,-2.7468,.1782;-1.73,.7869,.3606;-2.6502,-.1424,.8937;-.7031,1.2947,1.1829;-2.468,-.6096,2.191;.6694,.0423,-1.4169;-.537,.8077,2.4822;-3.8811,-.652,.1654;1.1415,-1.8688,-.7072;-1.4058,-.153,2.9671;1.2714,-3.185,-.2037;3.4839,-1.5299,-.2596;1.3299,2.5751,1.2884;2.5205,-3.5589,.2196;2.0951,3.4361,.3124;-.9191,-3.6182,.6218;5.7715,-1.0295,.134;.4191,2.008,-1.7818;-3.1619,-1.3253,2.6069;.2628,1.182,3.1055;-1.2735,-.537,3.9708;1.1572,3.133,2.2121;1.913,1.6735,1.4873;2.6726,-4.5569,.612;2.27,2.9754,-.6587;-1.4074,-2.7611,.1593;-.5913,-3.3659,1.6335;-1.603,-4.4648,.6511;5.7313,-1.3032,1.1883;6.1438,-1.8609,-.4644;6.391,-.1477,-.0091; 0.1677813 0.1204329 0.0869282 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= 796 RedAO= T EigKep= 2.16D-06 NBF= 796 NBsUse= 792 1.00D-06 EigRej= 9.91D-07 NBFU= 792 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= 817 817 817 817 817 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -2165.91401454787 -2165.91401455 1 2.159192708058e+03 -1.299409256995e+04 4.720634886068e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773480515 LenY= 3772794103 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= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 14276 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= 760000000 NMat= 138 IRICut= 345 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 8.23D-14 1.00D-09 XBig12= 3.08D+02 6.73D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 8.23D-14 1.00D-09 XBig12= 7.07D+01 1.54D+00. 138 vectors produced by pass 2 Test12= 8.23D-14 1.00D-09 XBig12= 5.69D-01 5.95D-02. 138 vectors produced by pass 3 Test12= 8.23D-14 1.00D-09 XBig12= 3.81D-03 4.35D-03. 138 vectors produced by pass 4 Test12= 8.23D-14 1.00D-09 XBig12= 1.46D-05 2.73D-04. 132 vectors produced by pass 5 Test12= 8.23D-14 1.00D-09 XBig12= 3.23D-08 9.78D-06. 73 vectors produced by pass 6 Test12= 8.23D-14 1.00D-09 XBig12= 5.56D-11 5.51D-07. 6 vectors produced by pass 7 Test12= 8.23D-14 1.00D-09 XBig12= 8.01D-14 2.92D-08. 1 vectors produced by pass 8 Test12= 8.23D-14 1.00D-09 XBig12= 1.31D-16 1.13D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 902 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 378.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 422.329 22.846 383.209 31.559 -50.593 330.487 442.482 29.699 421.372 43.514 -58.066 355.754 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT233149.200S 2022-06-16T05:03:34.000 -89.10284 -24.72519 -24.72512 -24.72296 -24.70180 -24.69876 -19.19106 -19.18862 -19.16237 -19.14947 -19.14641 -14.44006 -14.38048 -14.36190 -14.33604 -14.33024 -10.44883 -10.34359 -10.33381 -10.29575 -10.28136 -10.27708 -10.25510 -10.24880 -10.24710 -10.23982 -10.22933 -10.22561 -10.21469 -10.20372 -10.20122 -10.20101 -8.16342 -6.12642 -6.12572 -6.12458 -1.33241 -1.26586 -1.24408 -1.24151 -1.20976 -1.15544 -1.13920 -1.10823 -1.10091 -1.07168 -1.04254 -0.99474 -0.96275 -0.92917 -0.90344 -0.86435 -0.81970 -0.81122 -0.80458 -0.77211 -0.74548 -0.73024 -0.71050 -0.69913 -0.69086 -0.67954 -0.67053 -0.64290 -0.63627 -0.63034 -0.61175 -0.60602 -0.60124 -0.58584 -0.57571 -0.56893 -0.56428 -0.55925 -0.54737 -0.53420 -0.53291 -0.52925 -0.52628 -0.51795 -0.50798 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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 S F F F F F O O O O O 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 0.831095 -0.040267 -0.130774 -0.090411 -0.169210 -0.168102 -0.033266 -0.137416 -0.249818 -0.271039 -0.180582 -0.359602 -0.167238 -0.088282 -0.003845 -0.159025 -0.719584 0.162347 -0.095093 -0.379379 -0.250981 0.148695 0.542560 0.377962 -0.547025 -0.144159 0.193255 -0.102307 -0.094574 -0.101520 -0.362706 -0.171655 0.350651 0.182026 0.200968 0.190269 0.234750 0.234367 0.191487 0.257404 0.185241 0.182558 0.179491 0.189192 0.189310 0.194229 -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 31 32 S F F F F F O O O O O N N N N N C C C C C C C C C C C C C C C C 0.831095 -0.040267 -0.130774 -0.090411 -0.169210 -0.168102 -0.033266 -0.137416 -0.249818 -0.271039 -0.180582 -0.008951 -0.167238 -0.088282 -0.003845 -0.159025 -0.719584 0.162347 -0.095093 -0.197353 -0.250981 0.349663 0.542560 0.377962 -0.356756 -0.144159 0.193255 0.366810 0.096913 0.155884 0.184584 0.401077 0.00000 3.91529149e+00 -1.68704598e+00 4.80534867e+00 4.22328769e+02 2.28464288e+01 3.83208732e+02 3.15592338e+01 -5.05932599e+01 3.30486839e+02 -8.9466 -6.0556 0.0012 0.0014 0.0015 6.9850 14.6162 26.5198 39.7726 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.7791 26.3746 39.6952 40.6223 48.0122 51.2802 69.3593 76.2976 83.8305 93.3132 103.7855 111.7216 131.7193 132.7270 147.9625 161.8653 163.1205 178.6215 186.1314 201.7913 204.9912 211.8138 232.3662 240.6398 262.9324 268.2850 275.3427 286.9768 313.5363 332.9580 349.6281 377.9924 389.8667 399.2409 418.2706 433.4913 441.8133 476.0076 485.7845 499.3630 516.4679 529.1770 537.9612 550.2440 569.5217 582.7421 593.4200 602.7267 611.5153 634.9642 650.2877 676.9539 697.5446 700.0898 719.4158 734.5922 749.5877 757.8706 767.3406 781.2276 810.6299 849.4422 866.2178 889.2034 906.5043 922.3003 934.2461 964.0283 970.9854 1013.5678 1031.1351 1036.6139 1051.0145 1051.9142 1068.6663 1076.8174 1083.6828 1096.0948 1104.3568 1134.0802 1148.1561 1167.7083 1170.4701 1173.7578 1176.3022 1193.9523 1204.7745 1227.8479 1259.8674 1260.0910 1275.2619 1288.8083 1298.4099 1302.8315 1313.8530 1327.0051 1342.2048 1361.7970 1379.6139 1385.0764 1414.5677 1422.9487 1449.7005 1453.3513 1468.8778 1473.0663 1473.3027 1476.5114 1477.5976 1482.4522 1484.4278 1500.1902 1520.3639 1545.3550 1595.4006 1616.7688 1621.7982 1635.7556 3041.1262 3060.8300 3061.3790 3124.1282 3130.9296 3146.2602 3148.6556 3157.9600 3174.0255 3201.8202 3203.1566 3224.8357 3231.8553 3543.8445 6.0927 7.7880 10.4853 5.1994 8.5352 2.9663 5.3750 7.5907 3.7932 8.0442 7.9280 3.4333 7.5708 5.6790 4.7560 1.7633 4.8519 2.3791 6.2983 7.1298 5.2753 1.8418 5.9501 8.8079 9.2117 8.5939 5.4166 7.0901 8.0931 9.0663 9.5986 9.2276 9.3824 6.9034 6.4964 8.2530 6.0680 5.0082 5.3489 5.7828 9.1869 9.1813 7.3470 7.7157 6.3088 10.1265 5.7436 7.0545 6.8101 7.0158 6.5570 2.8974 5.8548 10.8649 6.2614 2.6823 5.0183 7.2955 8.7263 9.9478 1.8145 6.6393 2.5280 5.5865 3.0660 1.4991 1.5275 7.1880 8.2287 1.3510 7.1134 6.4720 9.3383 9.0953 9.3804 9.3062 8.1295 12.9522 2.7327 2.5317 3.7941 4.4182 1.2623 1.9139 1.2567 1.5154 1.5356 1.4022 6.0242 10.8850 1.3814 8.5806 2.0737 3.5114 1.9516 6.2734 3.1173 7.0947 1.2743 1.2853 5.0114 2.2389 1.9214 1.9401 1.1313 1.0588 1.7123 1.1003 1.0540 1.2351 1.0460 1.9943 2.7141 2.4950 5.5964 4.9235 6.6991 9.6249 1.0339 1.0290 1.0562 1.1096 1.1009 1.1096 1.0910 1.1077 1.1075 1.0905 1.0930 1.0933 1.0944 1.0741 0.0005 0.0032 0.0097 0.0051 0.0116 0.0046 0.0152 0.0260 0.0157 0.0413 0.0503 0.0252 0.0774 0.0589 0.0613 0.0272 0.0761 0.0447 0.1286 0.1711 0.1306 0.0487 0.1893 0.3005 0.3752 0.3644 0.2419 0.3440 0.4687 0.5922 0.6913 0.7768 0.8402 0.6483 0.6696 0.9137 0.6979 0.6686 0.7437 0.8496 1.4438 1.5148 1.2527 1.3764 1.2056 2.0261 1.1917 1.5099 1.5004 1.6666 1.6337 0.7823 1.6784 3.1375 1.9093 0.8528 1.6613 2.4688 3.0273 3.5771 0.7025 2.8225 1.1176 2.6025 1.4844 0.7513 0.7855 3.9358 4.5710 0.8178 4.4561 4.0975 6.0777 5.9296 6.3119 6.3578 5.6250 9.1683 1.9637 1.9184 2.9469 3.5494 1.0189 1.5535 1.0245 1.2727 1.3132 1.2455 5.6338 10.1831 1.3237 8.3974 2.0598 3.5117 1.9849 6.5088 3.3087 7.7519 1.4290 1.4528 5.9082 2.6710 2.3792 2.4145 1.4381 1.3537 2.1899 1.4133 1.3558 1.5992 1.3580 2.6445 3.6963 3.5105 8.3927 7.5826 10.3815 15.1734 5.6339 5.6802 5.8322 6.3805 6.3581 6.4714 6.3729 6.5083 6.5738 6.5865 6.6076 6.6988 6.7348 7.9480 0.3113 0.5937 2.2712 3.0742 1.1072 10.4307 4.2949 0.4514 3.1347 1.1206 0.4800 2.9029 0.0974 0.5952 9.0784 2.8741 1.5305 3.8043 5.2757 1.0414 5.2896 4.9569 3.7668 2.2771 7.8723 9.8024 4.8402 2.1467 6.2884 11.4086 14.5654 12.9013 15.4229 7.8859 16.5369 2.2528 2.2848 31.6229 18.4524 10.9503 21.1133 51.9769 37.4183 60.9406 35.8722 88.2700 21.7293 56.3512 93.4599 7.3200 9.2542 167.8471 82.9345 49.3232 3.5633 7.1308 48.6302 25.1269 35.5378 103.5411 122.3577 44.8409 184.2538 19.6725 175.4521 18.3479 13.2554 92.6481 37.4387 8.2163 234.3678 183.4071 39.6255 337.8844 446.0477 272.8127 470.1380 780.1230 174.1632 148.9929 48.1921 242.2052 0.9935 2.8830 7.6552 15.9684 11.9280 73.7629 118.3076 211.5421 158.1420 40.1579 63.0519 647.3783 363.5088 80.4187 427.7571 9.3337 32.7495 49.1532 620.1991 196.2245 51.6283 226.4966 9.4331 29.9530 24.3322 5.9801 22.8968 55.3178 28.9381 90.1369 508.5136 577.2555 35.8328 85.4799 46.0850 399.3223 54.1135 39.2346 25.2429 3.8257 25.8319 19.0410 18.7631 15.9786 11.9257 3.9295 11.9464 0.8178 1.4696 213.3105 -0.00 0.02 0.01 0.04 -0.00 0.02 0.09 -0.05 0.06 0.02 -0.02 0.09 -0.02 0.04 -0.08 0.00 0.09 -0.09 0.03 0.03 -0.03 -0.03 0.03 0.02 0.00 0.02 0.02 -0.04 -0.04 -0.17 -0.07 0.01 0.18 -0.01 0.00 -0.02 -0.05 -0.00 0.04 -0.02 -0.01 -0.08 -0.04 0.00 0.06 -0.08 -0.01 0.07 0.04 0.00 0.00 0.07 -0.02 0.02 0.06 0.01 -0.02 0.12 -0.03 0.01 -0.02 -0.00 -0.02 0.10 -0.00 -0.03 0.06 -0.02 0.05 -0.04 -0.02 -0.05 0.13 -0.02 -0.02 -0.05 -0.03 -0.08 -0.07 -0.00 0.10 0.03 0.05 -0.05 -0.07 -0.03 -0.02 0.00 0.06 -0.07 -0.09 -0.09 -0.21 -0.10 0.02 0.26 -0.00 -0.00 -0.02 0.14 -0.05 0.02 0.11 0.01 -0.04 0.16 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolopyr #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction penoxsulam CONF67 water 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 32 19 19 19 19 19 16 16 16 16 16 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 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 1 1 1 1 1 0 0 0 0 0 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 13.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 828 A 796 A 796 1278 828 123 123 3948.3991651263 46 46 46 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 -0.0624046669 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.552244 0.000000 4.644447 2.155986 0.000000 3.157710 2.188161 2.157251 0.000000 4.804065 8.076956 8.571270 7.396684 0.000000 6.006589 8.900924 9.475816 8.676661 2.210551 0.000000 2.858572 5.527828 5.975715 5.146009 2.789058 3.556595 0.000000 1.456494 2.702526 4.242347 2.686271 6.220664 7.365330 4.253799 0.000000 1.464716 4.724879 5.469264 3.693243 4.199333 5.859548 3.000196 2.516687 0.000000 5.822242 4.573334 5.865903 6.493661 8.780529 8.458906 6.362076 5.570785 7.261795 0.000000 6.531365 8.132620 9.339315 9.062521 6.082516 4.682061 5.319053 7.253058 7.334935 5.452116 0.000000 1.706120 4.614243 5.995617 4.766048 4.311895 5.098129 2.776776 2.538866 2.511260 5.465489 5.101081 0.000000 4.670495 5.900747 7.243900 6.969929 5.818046 5.171236 4.189396 5.186815 5.744649 3.661406 2.259949 3.423899 0.000000 3.077633 3.780650 5.370330 4.966661 6.095633 6.219958 3.888461 3.187220 4.441452 3.064054 4.454760 2.404796 2.209593 0.000000 3.828928 5.864566 7.204388 6.551646 4.650637 4.312395 3.310274 4.568022 4.688262 4.687964 2.748305 2.360835 1.367726 2.287221 0.000000 6.861555 7.371865 8.568668 8.759490 7.695076 6.536606 6.134543 7.252132 7.999310 3.662379 2.330599 5.734318 2.322770 4.076531 3.617881 0.000000 1.816182 3.242082 3.693900 2.976713 4.990113 5.867599 2.354368 2.677227 2.707005 5.247648 6.382520 2.811131 4.531700 3.112627 4.029403 6.412919 0.000000 2.861229 2.400808 2.373543 2.387815 6.335859 7.116151 3.647709 3.118748 3.812446 4.967758 7.225762 3.995817 5.249788 3.620518 5.050209 6.825644 1.412277 0.000000 2.746010 4.539892 4.774987 4.296931 4.109012 4.711836 1.353984 3.910162 3.291136 5.596762 5.709213 3.137335 4.234434 3.525927 3.705290 6.001466 1.410237 2.437245 0.000000 4.125985 3.304343 2.645579 3.507366 6.861456 7.352651 4.137446 4.478444 5.010899 4.967342 7.366826 5.035670 5.563326 4.301099 5.598850 6.757364 2.417682 1.390823 2.785219 0.000000 2.680654 4.635936 6.090698 5.318669 4.899300 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8.316363 7.377196 1.379413 1.377780 2.351778 6.040878 4.484619 7.740495 4.745694 3.858008 4.619430 5.236526 3.564432 6.369258 4.653239 5.971765 3.629545 6.381168 4.067064 4.306370 7.242201 5.485513 5.673262 6.692068 5.188236 1.509780 7.008614 0.000000 5.373846 3.620176 4.560191 5.481694 8.596942 8.495148 5.955412 5.127590 6.785890 1.453185 6.221110 5.430860 4.287015 3.221197 5.085615 4.641574 4.486769 3.892572 4.949565 3.730031 4.480980 4.816250 4.216604 3.012141 4.212477 2.380626 4.952224 6.622722 3.463569 7.677596 0.000000 7.966938 9.438233 10.578638 10.433681 7.129572 5.422740 6.579050 8.689509 8.749100 6.334146 1.451343 6.549361 3.600162 5.808901 4.199170 2.754594 7.721688 8.502350 6.958616 8.502766 5.439301 6.977585 9.660032 4.780073 7.765839 5.001167 2.374581 5.835534 4.120031 5.787023 7.190581 0.000000 2.260774 5.515131 6.717642 5.409815 3.393434 4.298463 2.462297 3.351290 2.499166 6.278605 5.036292 1.017558 3.751703 3.246923 2.471144 6.056799 3.271058 4.604722 3.249249 5.565096 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6.365350 4.564625 8.037172 6.514160 2.459183 2.462545 0.000000 4.933633 7.346927 7.438919 6.899306 2.596751 2.603438 2.089168 6.331180 4.852581 7.633355 5.612149 4.727162 5.227657 5.589480 4.537342 6.690787 4.155514 5.192552 2.810545 5.210539 4.791626 2.889682 6.625676 5.791380 4.235207 6.765036 5.767656 1.092818 7.114114 2.140194 7.240128 6.552612 4.214360 6.219846 2.324759 4.740305 0.000000 4.620286 6.801801 7.289532 6.886504 3.297944 2.570461 2.087444 5.867688 4.997160 6.202696 3.881829 3.953603 3.521368 4.304425 3.022145 4.915473 3.915020 4.946990 2.660810 4.990068 3.555563 2.782399 6.381763 4.237811 4.066955 5.184231 3.972641 1.091969 5.418019 2.126159 6.064060 4.901651 3.609782 6.000027 2.362812 4.605188 1.796249 0.000000 7.578185 7.066480 8.170730 8.795128 9.285835 8.330186 7.280590 7.666980 8.896686 2.626304 4.412553 6.786939 3.745314 4.610339 5.105896 2.087796 6.928449 6.920993 6.779561 6.670849 5.411327 6.525233 7.641897 3.363145 6.447802 2.123963 3.252780 7.288796 1.083084 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0.1677813 0.1204329 0.0869282 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= 796 RedAO= T EigKep= 2.16D-06 NBF= 796 NBsUse= 792 1.00D-06 EigRej= 9.91D-07 NBFU= 792 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= 817 817 817 817 817 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -2165.91401454857 -2165.91401455 1 2.159192710546e+03 -1.299409257371e+04 4.720634887343e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773480515 LenY= 3772794103 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. PT1659.900S 2022-06-16T05:05:24.000 -89.10284 -24.72519 -24.72512 -24.72296 -24.70180 -24.69876 -19.19106 -19.18862 -19.16237 -19.14947 -19.14641 -14.44006 -14.38048 -14.36190 -14.33604 -14.33024 -10.44883 -10.34359 -10.33381 -10.29575 -10.28136 -10.27708 -10.25510 -10.24880 -10.24709 -10.23982 -10.22933 -10.22561 -10.21469 -10.20372 -10.20122 -10.20101 -8.16342 -6.12642 -6.12572 -6.12458 -1.33241 -1.26586 -1.24408 -1.24151 -1.20976 -1.15544 -1.13920 -1.10823 -1.10091 -1.07168 -1.04254 -0.99474 -0.96275 -0.92917 -0.90344 -0.86435 -0.81970 -0.81122 -0.80458 -0.77211 -0.74548 -0.73024 -0.71050 -0.69913 -0.69086 -0.67954 -0.67053 -0.64290 -0.63627 -0.63034 -0.61175 -0.60602 -0.60124 -0.58584 -0.57571 -0.56893 -0.56428 -0.55925 -0.54737 -0.53420 -0.53291 -0.52925 -0.52628 -0.51795 -0.50798 -0.50257 -0.49511 -0.49091 -0.48789 -0.48428 -0.48051 -0.47967 -0.46688 -0.46305 -0.45314 -0.44473 -0.44260 -0.44151 -0.43623 -0.43408 -0.43170 -0.42835 -0.42509 -0.41895 -0.41176 -0.40898 -0.39850 -0.39196 -0.38556 -0.37896 -0.37802 -0.37286 -0.36700 -0.35994 -0.35886 -0.35105 -0.34768 -0.34283 -0.33898 -0.32857 -0.32068 -0.31478 -0.29730 -0.29436 -0.27460 -0.26373 -0.24139 -0.07535 -0.05026 -0.04093 -0.03394 -0.00161 0.00504 0.01066 0.01264 0.01585 0.01930 0.02470 0.02682 0.02987 0.03146 0.04034 0.04164 0.04401 0.04830 0.04983 0.05285 0.05801 0.05839 0.06174 0.06327 0.06561 0.06733 0.07392 0.07646 0.07883 0.08188 0.08710 0.08794 0.09149 0.09378 0.09695 0.10141 0.10596 0.10722 0.11031 0.11185 0.11466 0.11915 0.12147 0.12274 0.12384 0.12573 0.12955 0.13397 0.13726 0.13920 0.14057 0.14151 0.14688 0.14962 0.15087 0.15294 0.15685 0.16205 0.16363 0.16558 0.16679 0.16840 0.17189 0.17361 0.17856 0.18008 0.18397 0.18532 0.18622 0.19094 0.19335 0.19481 0.19518 0.20077 0.20259 0.20407 0.20848 0.20884 0.21082 0.21568 0.21686 0.22308 0.22394 0.22492 0.22850 0.23068 0.23525 0.23682 0.23964 0.24033 0.24168 0.24611 0.24809 0.25240 0.25285 0.25527 0.25682 0.26069 0.26246 0.26353 0.26812 0.27196 0.27442 0.27561 0.27864 0.28314 0.28429 0.28671 0.28856 0.28942 0.29168 0.29621 0.29871 0.30125 0.30543 0.30791 0.31070 0.31430 0.31602 0.31667 0.31834 0.32159 0.32626 0.32809 0.32939 0.33127 0.33423 0.33822 0.34123 0.34331 0.34620 0.35076 0.35186 0.35507 0.35766 0.36397 0.36505 0.36763 0.37060 0.37211 0.37614 0.37938 0.38225 0.38628 0.38763 0.39385 0.39743 0.40250 0.40532 0.40902 0.41194 0.41515 0.41875 0.42089 0.42621 0.42758 0.42933 0.43625 0.43745 0.43875 0.44211 0.45055 0.45446 0.45839 0.46361 0.46917 0.47550 0.48304 0.48337 0.48887 0.49075 0.49566 0.49909 0.50599 0.50712 0.51598 0.52129 0.52511 0.53542 0.53962 0.54957 0.55201 0.55683 0.55989 0.56120 0.56741 0.57300 0.57740 0.58827 0.58997 0.59518 0.60584 0.60736 0.61188 0.61253 0.62266 0.62737 0.63019 0.63676 0.64390 0.64724 0.65500 0.65726 0.65906 0.66254 0.66872 0.67728 0.68372 0.68957 0.69649 0.69920 0.70621 0.70874 0.71696 0.72217 0.72582 0.72893 0.73408 0.74152 0.74607 0.74793 0.75536 0.76180 0.76847 0.77534 0.77892 0.78226 0.79319 0.80656 0.81355 0.82026 0.82123 0.82354 0.83098 0.84093 0.84722 0.85403 0.85749 0.86578 0.87239 0.87649 0.89020 0.89408 0.89927 0.90324 0.91265 0.91396 0.92574 0.93103 0.93509 0.93989 0.94653 0.95194 0.95821 0.96419 0.97699 0.98005 0.98612 0.99006 0.99564 1.00262 1.00638 1.01356 1.01631 1.02643 1.03080 1.04052 1.04543 1.05424 1.05843 1.06191 1.06586 1.07457 1.07730 1.08243 1.09235 1.09717 1.10830 1.11625 1.12481 1.12664 1.13131 1.13954 1.14207 1.14589 1.15012 1.16486 1.17026 1.17595 1.18084 1.19750 1.20090 1.21440 1.21647 1.22387 1.22958 1.23809 1.24315 1.25342 1.25389 1.25989 1.27744 1.28905 1.29708 1.30364 1.31557 1.32455 1.33687 1.33995 1.34849 1.35725 1.36191 1.36736 1.37263 1.38057 1.38836 1.39489 1.39958 1.41127 1.42317 1.42694 1.43606 1.44577 1.44777 1.45048 1.45356 1.45597 1.46165 1.47191 1.48091 1.49170 1.49274 1.49826 1.50268 1.50601 1.51526 1.52559 1.52914 1.53483 1.54009 1.54822 1.54887 1.55631 1.55999 1.56421 1.56821 1.57739 1.58782 1.59219 1.59879 1.60805 1.61360 1.61546 1.62552 1.63171 1.63974 1.64949 1.65558 1.66054 1.66873 1.67061 1.67791 1.68867 1.69003 1.69880 1.71164 1.71592 1.72307 1.73251 1.73538 1.74431 1.74881 1.75195 1.77356 1.77987 1.78328 1.79253 1.80299 1.80663 1.81400 1.82007 1.83384 1.83472 1.84542 1.84931 1.85537 1.86520 1.87988 1.88637 1.89626 1.90022 1.90231 1.90445 1.91410 1.92601 1.92900 1.93281 1.93737 1.95182 1.95994 1.96537 1.97984 1.98687 1.99114 2.00359 2.01412 2.01991 2.04146 2.04553 2.05114 2.05688 2.06365 2.07849 2.08076 2.10277 2.10582 2.11464 2.11656 2.13075 2.14021 2.15238 2.16781 2.19402 2.20147 2.20706 2.22081 2.22813 2.24138 2.25123 2.25796 2.27502 2.28504 2.30052 2.31247 2.31525 2.32139 2.32977 2.33842 2.36564 2.38558 2.39610 2.43266 2.43755 2.45209 2.47645 2.47929 2.48740 2.50297 2.51301 2.51789 2.53267 2.54665 2.55072 2.55616 2.57027 2.57757 2.58333 2.59224 2.60255 2.62929 2.63634 2.64422 2.66222 2.68179 2.70066 2.70838 2.70963 2.71901 2.72645 2.73047 2.73681 2.74897 2.75330 2.75809 2.77220 2.77556 2.78214 2.78624 2.80256 2.81368 2.82061 2.82336 2.83195 2.84328 2.85168 2.85506 2.86297 2.87001 2.87197 2.88029 2.88830 2.89435 2.90104 2.91067 2.91813 2.93196 2.94645 2.95436 2.96214 2.97621 2.99314 3.00005 3.00428 3.01418 3.01901 3.02220 3.02957 3.04031 3.05119 3.06632 3.08191 3.08920 3.10537 3.11455 3.12317 3.12551 3.13862 3.14821 3.16622 3.20220 3.21016 3.22814 3.23008 3.23853 3.25174 3.28105 3.31629 3.32746 3.34699 3.36818 3.39745 3.40788 3.42517 3.46833 3.49055 3.50653 3.54175 3.57116 3.57674 3.59961 3.63421 3.65980 3.67219 3.68201 3.70733 3.72646 3.72918 3.74343 3.75148 3.76149 3.76203 3.76775 3.77096 3.77154 3.77743 3.78454 3.79747 3.81233 3.82290 3.83175 3.83563 3.85328 3.86703 3.90383 3.90832 3.91752 3.92123 3.94366 3.98199 3.99948 4.00987 4.01963 4.02795 4.03740 4.05186 4.05702 4.08268 4.10528 4.11438 4.12494 4.13878 4.15868 4.17545 4.18447 4.20163 4.24522 4.25840 4.32036 4.34348 4.42324 4.48535 4.68516 4.69649 4.74372 4.74908 4.82456 4.88701 4.91257 4.91489 4.93780 5.00043 5.05506 5.07903 5.10137 5.10599 5.13765 5.14582 5.16277 5.17041 5.31617 5.32432 5.36743 5.40465 5.45504 5.47923 5.74431 5.80846 5.82978 6.34562 6.35439 6.36298 6.37660 6.38872 6.39431 6.40495 6.40830 6.41516 6.46112 6.49242 6.55047 6.71685 6.73046 6.75739 8.20873 17.39287 17.46086 17.54536 23.49882 23.64133 23.66651 23.70990 23.85488 23.88840 23.89528 23.92060 23.92896 23.93447 23.95180 23.97987 24.00421 24.06550 24.09172 24.16816 35.47935 35.53949 35.63625 35.68626 35.72683 49.89797 49.94104 49.94316 49.95665 49.96790 66.75905 66.76829 66.78326 66.80774 66.83282 189.32430 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 S F F F F F O O O O O 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 0.831096 -0.040267 -0.130774 -0.090411 -0.169210 -0.168103 -0.033266 -0.137416 -0.249818 -0.271039 -0.180582 -0.359602 -0.167238 -0.088282 -0.003845 -0.159025 -0.719583 0.162348 -0.095093 -0.379379 -0.250981 0.148695 0.542561 0.377962 -0.547025 -0.144159 0.193255 -0.102307 -0.094574 -0.101520 -0.362706 -0.171654 0.350651 0.182026 0.200968 0.190269 0.234750 0.234367 0.191487 0.257404 0.185241 0.182558 0.179491 0.189192 0.189310 0.194229 -0.00000 9.9517 -4.2880 12.2140 16.3280 -190.9174 -213.3788 -180.5825 1.2731 -17.1649 -2.9623 4.0421 -18.4192 14.3771 1.2731 -17.1649 -2.9623 205.6699 -65.5284 80.9201 -17.0297 -51.4664 43.6813 11.0019 14.0307 37.2471 -4.3462 -7243.8026 -5971.6049 -1785.5766 -39.0789 -30.7428 106.3590 -79.3507 -49.3749 13.6729 -2356.3184 -1679.5564 -1182.0305 -6.8368 -80.8773 111.4106 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS19 APULGAR 2022-06-16T00:00:00.000 0 Wavefunction penoxsulam CONF67 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2165.9140145 RMSD=6.298e-09 Dipole=4.0106424,-1.8514796,4.6640937 Quadrupole=2.3197277,-13.6594755,11.3397478,0.7157041,-12.5610549,-2.3339865 PG=C01 [X(C16H14F5N5O5S1)] 0 -1.6780687815 1.3833223224 -1.3278686997 0 -3.6400534767 -1.5069930825 -0.6835633383 0 -4.740046595 -1.1015417749 1.1258285978 0 -4.5344131369 0.4614413084 -0.346764137 0 1.5698619638 4.6121204021 0.1229424157 0 3.4414927601 3.669622295 0.826668777 0 0.183905465 2.2520314897 0.6595496875 0 -2.5137605723 0.4883866022 -2.1165911953 0 -1.9069595871 2.8274955226 -1.413684669 0 0.1420743304 -4.0430682488 -0.2602233056 0 4.45099604 -0.7101564853 -0.484871621 0 -0.0793634848 1.170790748 -1.8844806213 0 2.2451837763 -1.093603347 -0.792653764 0 0.0815761945 -1.1400724074 -1.238683687 0 1.9532113636 0.1743708724 -1.2141615276 0 3.5814756609 -2.8145449609 0.0122963255 0 -1.6779175982 0.8339462915 0.4032296892 0 -2.6034587013 -0.0831689699 0.9480240569 0 -0.6167622885 1.3053206193 1.2035567366 0 -2.3951806859 -0.5753220611 2.232077539 0 0.652647232 0.0650624949 -1.4538004355 0 -0.4250184452 0.7937833272 2.4897823491 0 -3.8657232387 -0.5534143942 0.2474440823 0 1.1011841762 -1.8673181896 -0.7877850664 0 -1.3013149882 -0.1551189734 2.9843652474 0 1.2153285659 -3.1940599613 -0.3088005783 0 3.4624125621 -1.5880004904 -0.4024102396 0 1.446976456 2.538342237 1.270526544 0 2.4671582353 -3.6025664178 0.0726360029 0 2.2035175346 3.3978220522 0.2864661562 0 -0.9601535372 -3.5918082896 0.5723663723 0 5.7710517358 -1.1450297028 -0.0668580912 0 0.4368424343 2.0415239912 -1.7806587628 0 -3.093074552 -1.2819892257 2.6565360017 0 0.400445824 1.1400237736 3.0955724471 0 -1.1493879085 -0.5581583692 3.9777968086 0 1.3131902064 3.0848809247 2.2073548357 0 2.0147924323 1.6208832343 1.4386054476 0 2.6076319497 -4.6099253696 0.4448800526 0 2.340281593 2.9491378486 -0.6962300616 0 -1.4417867964 -2.7166811597 0.1374723809 0 -0.598169907 -3.3632321525 1.5780669071 0 -1.6619985186 -4.4232633069 0.608181827 0 5.7545121776 -1.4348250897 0.9837216709 0 6.1072111507 -1.9747177738 -0.6886465204 0 6.4060437923 -0.2751026628 -0.2139866021 Gaussian 16 16-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C16H14F5N5O5S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 469.2587159999998 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;2;3;4;5;6;12;13;14;15;16;7;8;9;10;11;1;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0F0F0F0F0F0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6781,1.3833,-1.3279;-3.6401,-1.507,-.6836;-4.74,-1.1015,1.1258;-4.5344,.4614,-.3468;1.5699,4.6121,.1229;3.4415,3.6696,.8267;.1839,2.252,.6595;-2.5138,.4884,-2.1166;-1.907,2.8275,-1.4137;.1421,-4.0431,-.2602;4.451,-.7102,-.4849;-.0794,1.1708,-1.8845;2.2452,-1.0936,-.7927;.0816,-1.1401,-1.2387;1.9532,.1744,-1.2142;3.5815,-2.8145,.0123;-1.6779,.8339,.4032;-2.6035,-.0832,.948;-.6168,1.3053,1.2036;-2.3952,-.5753,2.2321;.6526,.0651,-1.4538;-.425,.7938,2.4898;-3.8657,-.5534,.2474;1.1012,-1.8673,-.7878;-1.3013,-.1551,2.9844;1.2153,-3.1941,-.3088;3.4624,-1.588,-.4024;1.447,2.5383,1.2705;2.4672,-3.6026,.0726;2.2035,3.3978,.2865;-.9602,-3.5918,.5724;5.7711,-1.145,-.0669;.4368,2.0415,-1.7807;-3.0931,-1.282,2.6565;.4004,1.14,3.0956;-1.1494,-.5582,3.9778;1.3132,3.0849,2.2074;2.0148,1.6209,1.4386;2.6076,-4.6099,.4449;2.3403,2.9491,-.6962;-1.4418,-2.7167,.1375;-.5982,-3.3632,1.5781;-1.662,-4.4233,.6082;5.7545,-1.4348,.9837;6.1072,-1.9747,-.6886;6.406,-.2751,-.214; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolopyr #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 penoxsulam CONF67 water 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 32 19 19 19 19 19 16 16 16 16 16 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 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 1 1 1 1 1 0 0 0 0 0 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 13.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 828 A 796 A 796 1278 828 123 123 3948.3991651263 46 46 46 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 -0.0624046669 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.552244 0.000000 4.644447 2.155986 0.000000 3.157710 2.188161 2.157251 0.000000 4.804065 8.076956 8.571270 7.396684 0.000000 6.006589 8.900924 9.475816 8.676661 2.210551 0.000000 2.858572 5.527828 5.975715 5.146009 2.789058 3.556595 0.000000 1.456494 2.702526 4.242347 2.686271 6.220664 7.365330 4.253799 0.000000 1.464716 4.724879 5.469264 3.693243 4.199333 5.859548 3.000196 2.516687 0.000000 5.822242 4.573334 5.865903 6.493661 8.780529 8.458906 6.362076 5.570785 7.261795 0.000000 6.531365 8.132620 9.339315 9.062521 6.082516 4.682061 5.319053 7.253058 7.334935 5.452116 0.000000 1.706120 4.614243 5.995617 4.766048 4.311895 5.098129 2.776776 2.538866 2.511260 5.465489 5.101081 0.000000 4.670495 5.900747 7.243900 6.969929 5.818046 5.171236 4.189396 5.186815 5.744649 3.661406 2.259949 3.423899 0.000000 3.077633 3.780650 5.370330 4.966661 6.095633 6.219958 3.888461 3.187220 4.441452 3.064054 4.454760 2.404796 2.209593 0.000000 3.828928 5.864566 7.204388 6.551646 4.650637 4.312395 3.310274 4.568022 4.688262 4.687964 2.748305 2.360835 1.367726 2.287221 0.000000 6.861555 7.371865 8.568668 8.759490 7.695076 6.536606 6.134543 7.252132 7.999310 3.662379 2.330599 5.734318 2.322770 4.076531 3.617881 0.000000 1.816182 3.242082 3.693900 2.976713 4.990113 5.867599 2.354368 2.677227 2.707005 5.247648 6.382520 2.811131 4.531700 3.112627 4.029403 6.412919 0.000000 2.861229 2.400808 2.373543 2.387815 6.335859 7.116151 3.647709 3.118748 3.812446 4.967758 7.225762 3.995817 5.249788 3.620518 5.050209 6.825644 1.412277 0.000000 2.746010 4.539892 4.774987 4.296931 4.109012 4.711836 1.353984 3.910162 3.291136 5.596762 5.709213 3.137335 4.234434 3.525927 3.705290 6.001466 1.410237 2.437245 0.000000 4.125985 3.304343 2.645579 3.507366 6.861456 7.352651 4.137446 4.478444 5.010899 4.967342 7.366826 5.035670 5.563326 4.301099 5.598850 6.757364 2.417682 1.390823 2.785219 0.000000 2.680654 4.635936 6.090698 5.318669 4.899300 5.096180 3.077142 3.262611 3.766196 4.308370 3.995903 1.394260 2.077449 1.350832 1.326967 4.361148 3.077544 4.048822 3.195495 4.825458 0.000000 4.061053 5.069531 4.906332 5.004355 4.915402 5.097676 2.418063 5.067030 4.644264 5.592786 5.906430 4.404065 4.633206 4.230590 4.445093 5.933799 2.434147 2.809211 1.397431 2.412965 4.152619 0.000000 3.319396 1.351671 1.355155 1.352835 7.499589 8.459607 4.943668 2.915787 4.245781 5.338338 8.350370 4.674880 6.222282 4.258394 6.043671 7.786448 2.595290 1.518307 3.863262 2.470171 4.867486 4.322207 0.000000 4.310754 4.756052 6.194216 6.113720 6.559894 6.224244 4.461527 4.514742 5.610878 2.435591 3.556968 3.438974 1.381084 1.331088 2.253052 2.772943 4.054473 4.463250 4.120973 4.797227 2.092572 4.489232 5.241012 0.000000 4.593921 4.555322 4.021784 4.682894 6.257633 6.463631 3.661287 5.282412 5.348424 5.265632 6.740382 5.192000 5.265385 4.551556 5.322418 6.304553 2.789685 2.418148 2.402660 1.392498 4.854252 1.383085 3.771680 4.788815 0.000000 5.510234 5.153773 6.473275 6.813491 7.826145 7.304467 5.626851 5.543882 6.872305 1.369324 4.082931 4.817771 2.388856 2.523676 3.565175 2.417806 5.010259 5.083344 5.088046 5.133189 3.499931 5.140593 5.753217 1.415167 5.139416 0.000000 6.009141 7.108490 8.357780 8.255455 6.503787 5.399414 5.159672 6.554727 7.024916 4.131854 1.324654 4.727752 1.370534 3.511417 2.458166 1.300219 5.739153 6.393980 5.252628 6.502111 3.425320 5.399055 7.429284 2.408720 6.018014 2.763617 0.000000 4.225120 6.786831 7.179760 6.534996 2.373311 2.335573 1.431997 5.600207 4.305518 6.881928 4.760074 3.762178 4.252632 4.657380 3.466743 5.898528 3.663623 4.835530 2.404963 5.038021 3.764310 2.834508 6.231407 4.875045 4.212491 5.950493 4.887474 0.000000 6.633506 6.500869 7.701178 8.106421 8.263701 7.375813 6.311420 6.807214 7.917560 2.389739 3.551403 5.753261 2.663249 3.670754 4.023089 1.366134 6.080591 6.234069 5.905667 6.121253 4.367375 5.790956 7.030880 2.370084 5.879154 1.370930 2.296666 6.339280 0.000000 4.661652 7.690611 8.316363 7.377196 1.379413 1.377780 2.351778 6.040878 4.484619 7.740495 4.745694 3.858008 4.619430 5.236526 3.564432 6.369258 4.653239 5.971765 3.629545 6.381168 4.067064 4.306370 7.242201 5.485513 5.673262 6.692068 5.188236 1.509780 7.008614 0.000000 5.373846 3.620176 4.560191 5.481694 8.596942 8.495148 5.955412 5.127590 6.785890 1.453185 6.221110 5.430860 4.287015 3.221197 5.085615 4.641574 4.486769 3.892572 4.949565 3.730031 4.480980 4.816250 4.216604 3.012141 4.212477 2.380626 4.952224 6.622722 3.463569 7.677596 0.000000 7.966938 9.438233 10.578638 10.433681 7.129572 5.422740 6.579050 8.689509 8.749100 6.334146 1.451343 6.549361 3.600162 5.808901 4.199170 2.754594 7.721688 8.502350 6.958616 8.502766 5.439301 6.977585 9.660032 4.780073 7.765839 5.001167 2.374581 5.835534 4.120031 5.787023 7.190581 0.000000 2.260774 5.515131 6.717642 5.409815 3.393434 4.298463 2.462297 3.351290 2.499166 6.278605 5.036292 1.017558 3.751703 3.246923 2.471144 6.056799 3.271058 4.604722 3.249249 5.565096 2.014897 4.531703 5.418393 4.087321 5.527376 5.493974 4.922102 3.252219 6.277949 3.038699 6.262807 6.445543 0.000000 4.998160 3.392061 2.255691 3.759896 7.931116 8.400443 5.216882 5.123727 5.904357 5.157250 8.191974 5.976572 6.358412 5.027055 6.524438 7.341005 3.399594 2.143807 3.864899 1.080092 5.721874 3.384548 2.632780 5.458733 2.141894 5.568804 7.240525 6.093276 6.555746 7.454646 3.772052 9.274070 6.572271 0.000000 4.893490 6.133042 5.943835 6.054997 4.717999 4.560127 2.686570 6.006986 5.339015 6.180013 5.713992 5.003208 4.848758 4.907779 4.681599 5.938363 3.414965 3.889937 2.154474 3.391690 4.681446 1.080859 5.401830 4.961412 2.141437 5.571182 5.390143 2.526126 5.991795 4.029863 5.532453 6.638211 4.958998 4.273592 0.000000 5.674411 5.369542 4.617555 5.585679 6.999000 6.991418 4.548143 6.332325 6.411290 5.636780 7.162598 6.204878 5.879372 5.391249 6.092549 6.572484 3.872316 3.394033 3.384177 2.144721 5.756560 2.136971 4.614546 5.430446 1.082788 5.560106 6.443252 4.864025 6.131730 6.365350 4.564625 8.037172 6.514160 2.459183 2.462545 0.000000 4.933633 7.346927 7.438919 6.899306 2.596751 2.603438 2.089168 6.331180 4.852581 7.633355 5.612149 4.727162 5.227657 5.589480 4.537342 6.690787 4.155514 5.192552 2.810545 5.210539 4.791626 2.889682 6.625676 5.791380 4.235207 6.765036 5.767656 1.092818 7.114114 2.140194 7.240128 6.552612 4.214360 6.219846 2.324759 4.740305 0.000000 4.620286 6.801801 7.289532 6.886504 3.297944 2.570461 2.087444 5.867688 4.997160 6.202696 3.881829 3.953603 3.521368 4.304425 3.022145 4.915473 3.915020 4.946990 2.660810 4.990068 3.555563 2.782399 6.381763 4.237811 4.066955 5.184231 3.972641 1.091969 5.418019 2.126159 6.064060 4.901651 3.609782 6.000027 2.362812 4.605188 1.796249 0.000000 7.578185 7.066480 8.170730 8.795128 9.285835 8.330186 7.280590 7.666980 8.896686 2.626304 4.412553 6.786939 3.745314 4.610339 5.105896 2.087796 6.928449 6.920993 6.779561 6.670849 5.411327 6.525233 7.641897 3.363145 6.447802 2.123963 3.252780 7.288796 1.083084 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4.744467 4.259341 4.510270 3.274571 3.572685 2.622530 4.854077 6.253462 3.423425 7.431658 1.093029 6.942131 6.446990 3.423334 4.855859 3.732423 6.754810 5.629248 3.621536 7.324817 1.790260 0.000000 6.120865 3.753124 4.558089 5.746567 9.608254 9.570170 6.926006 5.681038 7.531365 2.037978 7.235374 6.325468 5.321189 4.150941 6.126085 5.516981 5.261227 4.454016 5.853517 4.240430 5.454762 5.682263 4.467915 4.014568 4.898305 3.260492 5.943030 7.652998 4.243853 8.730126 1.088663 8.151854 7.204524 4.013893 6.433580 5.153262 8.232942 7.123209 4.276828 8.489525 1.783952 1.787757 0.000000 8.278204 9.541641 10.500811 10.546469 7.403904 5.606256 6.688023 9.037423 9.089174 6.312669 2.093099 7.003565 3.948079 6.099850 4.676547 2.751251 7.792644 8.466636 6.939010 8.289429 5.849804 6.739548 9.688546 4.997874 7.444791 5.036835 2.683010 5.867127 4.041766 6.037401 7.064597 1.089942 6.928522 9.005635 6.305219 7.576072 6.453709 4.850750 4.502718 5.805027 7.358397 6.665476 8.004775 0.000000 8.502683 9.758481 11.032577 10.922267 8.039443 6.423458 7.400581 9.078935 9.370905 6.328071 2.093726 7.042581 3.962630 6.107983 4.706428 2.752448 8.347995 9.062694 7.716923 9.098330 5.873537 7.774126 10.117104 5.008160 8.466889 5.055847 2.688204 6.776714 4.059486 6.712217 7.358857 1.089957 7.033901 9.814040 7.522573 8.743029 7.547781 5.848200 4.525070 6.199530 7.630226 7.213050 8.248500 1.792400 0.000000 8.327303 10.132232 11.256706 10.966026 6.883831 5.043053 6.772332 9.152362 8.953849 7.310063 2.021104 6.851399 4.279901 6.465065 4.585858 3.805017 8.182993 9.086157 7.336687 9.139744 5.895288 7.424035 10.285892 5.568297 8.345492 5.955907 3.228648 5.891655 5.164202 5.603754 8.116634 1.087030 6.591858 9.974316 7.001641 8.644982 6.564262 5.060525 5.801097 5.211402 8.226377 7.861743 9.109144 1.789959 1.789775 0.000000 C16H14F5N5O5S 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 0 469.2587159999998 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;2;3;4;5;6;12;13;14;15;16;7;8;9;10;11;1;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0F0F0F0F0F0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6927,1.3091,-1.3785;-3.6076,-1.6146,-.7433;-4.7678,-1.2061,1.0274;-4.5548,.338,-.464;1.4395,4.633,.1113;3.3107,3.7444,.883;.0916,2.2507,.6466;-2.4853,.3833,-2.176;-1.9511,2.7462,-1.4942;.2163,-4.0573,-.1718;4.4547,-.6313,-.3282;-.0744,1.1243,-1.886;2.2677,-1.0694,-.6922;.1194,-1.172,-1.1985;1.9598,.1849,-1.1423;3.6183,-2.7468,.1782;-1.73,.7869,.3606;-2.6502,-.1424,.8937;-.7031,1.2947,1.1829;-2.468,-.6096,2.191;.6694,.0423,-1.4169;-.537,.8077,2.4822;-3.8811,-.652,.1654;1.1415,-1.8688,-.7072;-1.4058,-.153,2.9671;1.2714,-3.185,-.2037;3.4839,-1.5299,-.2596;1.3299,2.5751,1.2884;2.5205,-3.5589,.2196;2.0951,3.4361,.3124;-.9191,-3.6182,.6218;5.7715,-1.0295,.134;.4191,2.008,-1.7818;-3.1619,-1.3253,2.6069;.2628,1.182,3.1055;-1.2735,-.537,3.9708;1.1572,3.133,2.2121;1.913,1.6735,1.4873;2.6726,-4.5569,.612;2.27,2.9754,-.6587;-1.4074,-2.7611,.1593;-.5913,-3.3659,1.6335;-1.603,-4.4648,.6511;5.7313,-1.3032,1.1883;6.1438,-1.8609,-.4644;6.391,-.1477,-.0091; 0.1677813 0.1204329 0.0869282 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= 796 RedAO= T EigKep= 2.16D-06 NBF= 796 NBsUse= 792 1.00D-06 EigRej= 9.91D-07 NBFU= 792 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= 817 817 817 817 817 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -2165.91401454857 -2165.91401455 1 2.159192710546e+03 -1.299409257371e+04 4.720634887343e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773480515 LenY= 3772794103 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 3.9601 313.08 0.0100 0.000 123 124 0.70556 -2165.76848233 2 Singlet-A 4.4599 278.00 0.0804 0.000 120 126 0.13731 120 127 -0.10621 122 124 0.67719 3 Singlet-A 4.6499 266.64 0.1567 0.000 121 125 0.12701 121 127 0.10919 123 125 0.63671 123 126 -0.16612 123 127 -0.11848 4 Singlet-A 4.7071 263.40 0.0450 0.000 121 124 0.69622 5 Singlet-A 4.8795 254.09 0.0540 0.000 121 125 -0.16219 123 125 0.19532 123 126 0.64551 6 Singlet-A 5.0654 244.77 0.0674 0.000 121 125 -0.19404 123 125 0.11399 123 126 -0.14166 123 127 0.64743 7 Singlet-A 5.2187 237.57 0.0015 0.000 122 125 0.69445 8 Singlet-A 5.3664 231.04 0.0130 0.000 120 124 -0.48352 122 126 0.48417 9 Singlet-A 5.4236 228.60 0.0044 0.000 118 124 0.10546 119 124 0.64051 119 125 0.21111 10 Singlet-A 5.5141 224.85 0.0612 0.000 120 124 0.30608 121 125 -0.23392 121 126 -0.16467 122 126 0.34678 122 127 0.40986 PT86386.500S 2022-06-16T06:35:33.000 -89.10284 -24.72519 -24.72512 -24.72296 -24.70180 -24.69876 -19.19106 -19.18862 -19.16237 -19.14947 -19.14641 -14.44006 -14.38048 -14.36190 -14.33604 -14.33024 -10.44883 -10.34359 -10.33381 -10.29575 -10.28136 -10.27708 -10.25510 -10.24880 -10.24709 -10.23982 -10.22933 -10.22561 -10.21469 -10.20372 -10.20122 -10.20101 -8.16342 -6.12642 -6.12572 -6.12458 -1.33241 -1.26586 -1.24408 -1.24151 -1.20976 -1.15544 -1.13920 -1.10823 -1.10091 -1.07168 -1.04254 -0.99474 -0.96275 -0.92917 -0.90344 -0.86435 -0.81970 -0.81122 -0.80458 -0.77211 -0.74548 -0.73024 -0.71050 -0.69913 -0.69086 -0.67954 -0.67053 -0.64290 -0.63627 -0.63034 -0.61175 -0.60602 -0.60124 -0.58584 -0.57571 -0.56893 -0.56428 -0.55925 -0.54737 -0.53420 -0.53291 -0.52925 -0.52628 -0.51795 -0.50798 -0.50257 -0.49511 -0.49091 -0.48789 -0.48428 -0.48051 -0.47967 -0.46688 -0.46305 -0.45314 -0.44473 -0.44260 -0.44151 -0.43623 -0.43408 -0.43170 -0.42835 -0.42509 -0.41895 -0.41176 -0.40898 -0.39850 -0.39196 -0.38556 -0.37896 -0.37802 -0.37286 -0.36700 -0.35994 -0.35886 -0.35105 -0.34768 -0.34283 -0.33898 -0.32857 -0.32068 -0.31478 -0.29730 -0.29436 -0.27460 -0.26373 -0.24139 -0.07535 -0.05026 -0.04093 -0.03394 -0.00161 0.00504 0.01066 0.01264 0.01585 0.01930 0.02470 0.02682 0.02987 0.03146 0.04034 0.04164 0.04401 0.04830 0.04983 0.05285 0.05801 0.05839 0.06174 0.06327 0.06561 0.06733 0.07392 0.07646 0.07883 0.08188 0.08710 0.08794 0.09149 0.09378 0.09695 0.10141 0.10596 0.10722 0.11031 0.11185 0.11466 0.11915 0.12147 0.12274 0.12384 0.12573 0.12955 0.13397 0.13726 0.13920 0.14057 0.14151 0.14688 0.14962 0.15087 0.15294 0.15685 0.16205 0.16363 0.16558 0.16679 0.16840 0.17189 0.17361 0.17856 0.18008 0.18397 0.18532 0.18622 0.19094 0.19335 0.19481 0.19518 0.20077 0.20259 0.20407 0.20848 0.20884 0.21082 0.21568 0.21686 0.22308 0.22394 0.22492 0.22850 0.23068 0.23525 0.23682 0.23964 0.24033 0.24168 0.24611 0.24809 0.25240 0.25285 0.25527 0.25682 0.26069 0.26246 0.26353 0.26812 0.27196 0.27442 0.27561 0.27864 0.28314 0.28429 0.28671 0.28856 0.28942 0.29168 0.29621 0.29871 0.30125 0.30543 0.30791 0.31070 0.31430 0.31602 0.31667 0.31834 0.32159 0.32626 0.32809 0.32939 0.33127 0.33423 0.33822 0.34123 0.34331 0.34620 0.35076 0.35186 0.35507 0.35766 0.36397 0.36505 0.36763 0.37060 0.37211 0.37614 0.37938 0.38225 0.38628 0.38763 0.39385 0.39743 0.40250 0.40532 0.40902 0.41194 0.41515 0.41875 0.42089 0.42621 0.42758 0.42933 0.43625 0.43745 0.43875 0.44211 0.45055 0.45446 0.45839 0.46361 0.46917 0.47550 0.48304 0.48337 0.48887 0.49075 0.49566 0.49909 0.50599 0.50712 0.51598 0.52129 0.52511 0.53542 0.53962 0.54957 0.55201 0.55683 0.55989 0.56120 0.56741 0.57300 0.57740 0.58827 0.58997 0.59518 0.60584 0.60736 0.61188 0.61253 0.62266 0.62737 0.63019 0.63676 0.64390 0.64724 0.65500 0.65726 0.65906 0.66254 0.66872 0.67728 0.68372 0.68957 0.69649 0.69920 0.70621 0.70874 0.71696 0.72217 0.72582 0.72893 0.73408 0.74152 0.74607 0.74793 0.75536 0.76180 0.76847 0.77534 0.77892 0.78226 0.79319 0.80656 0.81355 0.82026 0.82123 0.82354 0.83098 0.84093 0.84722 0.85403 0.85749 0.86578 0.87239 0.87649 0.89020 0.89408 0.89927 0.90324 0.91265 0.91396 0.92574 0.93103 0.93509 0.93989 0.94653 0.95194 0.95821 0.96419 0.97699 0.98005 0.98612 0.99006 0.99564 1.00262 1.00638 1.01356 1.01631 1.02643 1.03080 1.04052 1.04543 1.05424 1.05843 1.06191 1.06586 1.07457 1.07730 1.08243 1.09235 1.09717 1.10830 1.11625 1.12481 1.12664 1.13131 1.13954 1.14207 1.14589 1.15012 1.16486 1.17026 1.17595 1.18084 1.19750 1.20090 1.21440 1.21647 1.22387 1.22958 1.23809 1.24315 1.25342 1.25389 1.25989 1.27744 1.28905 1.29708 1.30364 1.31557 1.32455 1.33687 1.33995 1.34849 1.35725 1.36191 1.36736 1.37263 1.38057 1.38836 1.39489 1.39958 1.41127 1.42317 1.42694 1.43606 1.44577 1.44777 1.45048 1.45356 1.45597 1.46165 1.47191 1.48091 1.49170 1.49274 1.49826 1.50268 1.50601 1.51526 1.52559 1.52914 1.53483 1.54009 1.54822 1.54887 1.55631 1.55999 1.56421 1.56821 1.57739 1.58782 1.59219 1.59879 1.60805 1.61360 1.61546 1.62552 1.63171 1.63974 1.64949 1.65558 1.66054 1.66873 1.67061 1.67791 1.68867 1.69003 1.69880 1.71164 1.71592 1.72307 1.73251 1.73538 1.74431 1.74881 1.75195 1.77356 1.77987 1.78328 1.79253 1.80299 1.80663 1.81400 1.82007 1.83384 1.83472 1.84542 1.84931 1.85537 1.86520 1.87988 1.88637 1.89626 1.90022 1.90231 1.90445 1.91410 1.92601 1.92900 1.93281 1.93737 1.95182 1.95994 1.96537 1.97984 1.98687 1.99114 2.00359 2.01412 2.01991 2.04146 2.04553 2.05114 2.05688 2.06365 2.07849 2.08076 2.10277 2.10582 2.11464 2.11656 2.13075 2.14021 2.15238 2.16781 2.19402 2.20147 2.20706 2.22081 2.22813 2.24138 2.25123 2.25796 2.27502 2.28504 2.30052 2.31247 2.31525 2.32139 2.32977 2.33842 2.36564 2.38558 2.39610 2.43266 2.43755 2.45209 2.47645 2.47929 2.48740 2.50297 2.51301 2.51789 2.53267 2.54665 2.55072 2.55616 2.57027 2.57757 2.58333 2.59224 2.60255 2.62929 2.63634 2.64422 2.66222 2.68179 2.70066 2.70838 2.70963 2.71901 2.72645 2.73047 2.73681 2.74897 2.75330 2.75809 2.77220 2.77556 2.78214 2.78624 2.80256 2.81368 2.82061 2.82336 2.83195 2.84328 2.85168 2.85506 2.86297 2.87001 2.87197 2.88029 2.88830 2.89435 2.90104 2.91067 2.91813 2.93196 2.94645 2.95436 2.96214 2.97621 2.99314 3.00005 3.00428 3.01418 3.01901 3.02220 3.02957 3.04031 3.05119 3.06632 3.08191 3.08920 3.10537 3.11455 3.12317 3.12551 3.13862 3.14821 3.16622 3.20220 3.21016 3.22814 3.23008 3.23853 3.25174 3.28105 3.31629 3.32746 3.34699 3.36818 3.39745 3.40788 3.42517 3.46833 3.49055 3.50653 3.54175 3.57116 3.57674 3.59961 3.63421 3.65980 3.67219 3.68201 3.70733 3.72646 3.72918 3.74343 3.75148 3.76149 3.76203 3.76775 3.77096 3.77154 3.77743 3.78454 3.79747 3.81233 3.82290 3.83175 3.83563 3.85328 3.86703 3.90383 3.90832 3.91752 3.92123 3.94366 3.98199 3.99948 4.00987 4.01963 4.02795 4.03740 4.05186 4.05702 4.08268 4.10528 4.11438 4.12494 4.13878 4.15868 4.17545 4.18447 4.20163 4.24522 4.25840 4.32036 4.34348 4.42324 4.48535 4.68516 4.69649 4.74372 4.74908 4.82456 4.88701 4.91257 4.91489 4.93780 5.00043 5.05506 5.07903 5.10137 5.10599 5.13765 5.14582 5.16277 5.17041 5.31617 5.32432 5.36743 5.40465 5.45504 5.47923 5.74431 5.80846 5.82978 6.34562 6.35439 6.36298 6.37660 6.38872 6.39431 6.40495 6.40830 6.41516 6.46112 6.49242 6.55047 6.71685 6.73046 6.75739 8.20873 17.39287 17.46086 17.54536 23.49882 23.64133 23.66651 23.70990 23.85488 23.88840 23.89528 23.92060 23.92896 23.93447 23.95180 23.97987 24.00421 24.06550 24.09172 24.16816 35.47935 35.53949 35.63625 35.68626 35.72683 49.89797 49.94104 49.94316 49.95665 49.96790 66.75905 66.76829 66.78326 66.80774 66.83282 189.32430 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 S F F F F F O O O O O 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 0.831096 -0.040267 -0.130774 -0.090411 -0.169210 -0.168103 -0.033266 -0.137416 -0.249818 -0.271039 -0.180582 -0.359602 -0.167238 -0.088282 -0.003845 -0.159025 -0.719583 0.162348 -0.095093 -0.379379 -0.250981 0.148695 0.542561 0.377962 -0.547025 -0.144159 0.193255 -0.102307 -0.094574 -0.101520 -0.362706 -0.171654 0.350651 0.182026 0.200968 0.190269 0.234750 0.234367 0.191487 0.257404 0.185241 0.182558 0.179491 0.189192 0.189310 0.194229 -0.00000 9.9517 -4.2880 12.2140 16.3280 -190.9174 -213.3788 -180.5825 1.2731 -17.1649 -2.9623 4.0421 -18.4192 14.3771 1.2731 -17.1649 -2.9623 205.6699 -65.5284 80.9201 -17.0297 -51.4664 43.6813 11.0019 14.0307 37.2471 -4.3462 -7243.8026 -5971.6049 -1785.5766 -39.0789 -30.7428 106.3590 -79.3507 -49.3749 13.6729 -2356.3184 -1679.5564 -1182.0305 -6.8368 -80.8773 111.4106 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS19 APULGAR 2022-06-16T00:00:00.000 0 Electronic spectrum penoxsulam CONF67 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2165.9140145 RMSD=6.076e-09 PG=C01 [X(C16H14F5N5O5S1)] 0 -1.6780687815 1.3833223224 -1.3278686997 0 -3.6400534767 -1.5069930825 -0.6835633383 0 -4.740046595 -1.1015417749 1.1258285978 0 -4.5344131369 0.4614413084 -0.346764137 0 1.5698619638 4.6121204021 0.1229424157 0 3.4414927601 3.669622295 0.826668777 0 0.183905465 2.2520314897 0.6595496875 0 -2.5137605723 0.4883866022 -2.1165911953 0 -1.9069595871 2.8274955226 -1.413684669 0 0.1420743304 -4.0430682488 -0.2602233056 0 4.45099604 -0.7101564853 -0.484871621 0 -0.0793634848 1.170790748 -1.8844806213 0 2.2451837763 -1.093603347 -0.792653764 0 0.0815761945 -1.1400724074 -1.238683687 0 1.9532113636 0.1743708724 -1.2141615276 0 3.5814756609 -2.8145449609 0.0122963255 0 -1.6779175982 0.8339462915 0.4032296892 0 -2.6034587013 -0.0831689699 0.9480240569 0 -0.6167622885 1.3053206193 1.2035567366 0 -2.3951806859 -0.5753220611 2.232077539 0 0.652647232 0.0650624949 -1.4538004355 0 -0.4250184452 0.7937833272 2.4897823491 0 -3.8657232387 -0.5534143942 0.2474440823 0 1.1011841762 -1.8673181896 -0.7877850664 0 -1.3013149882 -0.1551189734 2.9843652474 0 1.2153285659 -3.1940599613 -0.3088005783 0 3.4624125621 -1.5880004904 -0.4024102396 0 1.446976456 2.538342237 1.270526544 0 2.4671582353 -3.6025664178 0.0726360029 0 2.2035175346 3.3978220522 0.2864661562 0 -0.9601535372 -3.5918082896 0.5723663723 0 5.7710517358 -1.1450297028 -0.0668580912 0 0.4368424343 2.0415239912 -1.7806587628 0 -3.093074552 -1.2819892257 2.6565360017 0 0.400445824 1.1400237736 3.0955724471 0 -1.1493879085 -0.5581583692 3.9777968086 0 1.3131902064 3.0848809247 2.2073548357 0 2.0147924323 1.6208832343 1.4386054476 0 2.6076319497 -4.6099253696 0.4448800526 0 2.340281593 2.9491378486 -0.6962300616 0 -1.4417867964 -2.7166811597 0.1374723809 0 -0.598169907 -3.3632321525 1.5780669071 0 -1.6619985186 -4.4232633069 0.608181827 0 5.7545121776 -1.4348250897 0.9837216709 0 6.1072111507 -1.9747177738 -0.6886465204 0 6.4060437923 -0.2751026628 -0.2139866021 Gaussian 16 16-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C16H14F5N5O5S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 469.2587159999998 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;2;3;4;5;6;12;13;14;15;16;7;8;9;10;11;1;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0F0F0F0F0F0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6781,1.3833,-1.3279;-3.6401,-1.507,-.6836;-4.74,-1.1015,1.1258;-4.5344,.4614,-.3468;1.5699,4.6121,.1229;3.4415,3.6696,.8267;.1839,2.252,.6595;-2.5138,.4884,-2.1166;-1.907,2.8275,-1.4137;.1421,-4.0431,-.2602;4.451,-.7102,-.4849;-.0794,1.1708,-1.8845;2.2452,-1.0936,-.7927;.0816,-1.1401,-1.2387;1.9532,.1744,-1.2142;3.5815,-2.8145,.0123;-1.6779,.8339,.4032;-2.6035,-.0832,.948;-.6168,1.3053,1.2036;-2.3952,-.5753,2.2321;.6526,.0651,-1.4538;-.425,.7938,2.4898;-3.8657,-.5534,.2474;1.1012,-1.8673,-.7878;-1.3013,-.1551,2.9844;1.2153,-3.1941,-.3088;3.4624,-1.588,-.4024;1.447,2.5383,1.2705;2.4672,-3.6026,.0726;2.2035,3.3978,.2865;-.9602,-3.5918,.5724;5.7711,-1.145,-.0669;.4368,2.0415,-1.7807;-3.0931,-1.282,2.6565;.4004,1.14,3.0956;-1.1494,-.5582,3.9778;1.3132,3.0849,2.2074;2.0148,1.6209,1.4386;2.6076,-4.6099,.4449;2.3403,2.9491,-.6962;-1.4418,-2.7167,.1375;-.5982,-3.3632,1.5781;-1.662,-4.4233,.6082;5.7545,-1.4348,.9837;6.1072,-1.9747,-.6886;6.406,-.2751,-.214; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolopyr #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point penoxsulam CONF67 water 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 32 19 19 19 19 19 16 16 16 16 16 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 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 1 1 1 1 1 0 0 0 0 0 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 13.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1574 A 1382 A 1382 2024 1574 123 123 3948.3991651263 46 46 46 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 -0.0624046669 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.552244 0.000000 4.644447 2.155986 0.000000 3.157710 2.188161 2.157251 0.000000 4.804065 8.076956 8.571270 7.396684 0.000000 6.006589 8.900924 9.475816 8.676661 2.210551 0.000000 2.858572 5.527828 5.975715 5.146009 2.789058 3.556595 0.000000 1.456494 2.702526 4.242347 2.686271 6.220664 7.365330 4.253799 0.000000 1.464716 4.724879 5.469264 3.693243 4.199333 5.859548 3.000196 2.516687 0.000000 5.822242 4.573334 5.865903 6.493661 8.780529 8.458906 6.362076 5.570785 7.261795 0.000000 6.531365 8.132620 9.339315 9.062521 6.082516 4.682061 5.319053 7.253058 7.334935 5.452116 0.000000 1.706120 4.614243 5.995617 4.766048 4.311895 5.098129 2.776776 2.538866 2.511260 5.465489 5.101081 0.000000 4.670495 5.900747 7.243900 6.969929 5.818046 5.171236 4.189396 5.186815 5.744649 3.661406 2.259949 3.423899 0.000000 3.077633 3.780650 5.370330 4.966661 6.095633 6.219958 3.888461 3.187220 4.441452 3.064054 4.454760 2.404796 2.209593 0.000000 3.828928 5.864566 7.204388 6.551646 4.650637 4.312395 3.310274 4.568022 4.688262 4.687964 2.748305 2.360835 1.367726 2.287221 0.000000 6.861555 7.371865 8.568668 8.759490 7.695076 6.536606 6.134543 7.252132 7.999310 3.662379 2.330599 5.734318 2.322770 4.076531 3.617881 0.000000 1.816182 3.242082 3.693900 2.976713 4.990113 5.867599 2.354368 2.677227 2.707005 5.247648 6.382520 2.811131 4.531700 3.112627 4.029403 6.412919 0.000000 2.861229 2.400808 2.373543 2.387815 6.335859 7.116151 3.647709 3.118748 3.812446 4.967758 7.225762 3.995817 5.249788 3.620518 5.050209 6.825644 1.412277 0.000000 2.746010 4.539892 4.774987 4.296931 4.109012 4.711836 1.353984 3.910162 3.291136 5.596762 5.709213 3.137335 4.234434 3.525927 3.705290 6.001466 1.410237 2.437245 0.000000 4.125985 3.304343 2.645579 3.507366 6.861456 7.352651 4.137446 4.478444 5.010899 4.967342 7.366826 5.035670 5.563326 4.301099 5.598850 6.757364 2.417682 1.390823 2.785219 0.000000 2.680654 4.635936 6.090698 5.318669 4.899300 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AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;2;3;4;5;6;12;13;14;15;16;7;8;9;10;11;1;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0F0F0F0F0F0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6927,1.3091,-1.3785;-3.6076,-1.6146,-.7433;-4.7678,-1.2061,1.0274;-4.5548,.338,-.464;1.4395,4.633,.1113;3.3107,3.7444,.883;.0916,2.2507,.6466;-2.4853,.3833,-2.176;-1.9511,2.7462,-1.4942;.2163,-4.0573,-.1718;4.4547,-.6313,-.3282;-.0744,1.1243,-1.886;2.2677,-1.0694,-.6922;.1194,-1.172,-1.1985;1.9598,.1849,-1.1423;3.6183,-2.7468,.1782;-1.73,.7869,.3606;-2.6502,-.1424,.8937;-.7031,1.2947,1.1829;-2.468,-.6096,2.191;.6694,.0423,-1.4169;-.537,.8077,2.4822;-3.8811,-.652,.1654;1.1415,-1.8688,-.7072;-1.4058,-.153,2.9671;1.2714,-3.185,-.2037;3.4839,-1.5299,-.2596;1.3299,2.5751,1.2884;2.5205,-3.5589,.2196;2.0951,3.4361,.3124;-.9191,-3.6182,.6218;5.7715,-1.0295,.134;.4191,2.008,-1.7818;-3.1619,-1.3253,2.6069;.2628,1.182,3.1055;-1.2735,-.537,3.9708;1.1572,3.133,2.2121;1.913,1.6735,1.4873;2.6726,-4.5569,.612;2.27,2.9754,-.6587;-1.4074,-2.7611,.1593;-.5913,-3.3659,1.6335;-1.603,-4.4648,.6511;5.7313,-1.3032,1.1883;6.1438,-1.8609,-.4644;6.391,-.1477,-.0091; 0.1677813 0.1204329 0.0869282 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= 1382 RedAO= T EigKep= 1.53D-06 NBF= 1382 NBsUse= 1377 1.00D-06 EigRej= 8.02D-07 NBFU= 1377 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= 1533 1533 1533 1533 1533 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -2165.91802508419 -2166.00055968107 -0.082534596875 -2166.07895209942 -0.078392418349 -2166.08500425649 -0.006052157071 -2166.08530361247 -0.000299355978 -2166.08533076789 -0.000027155428 -2166.08533370200 -0.000002934109 -2166.08533397758 -0.000000275578 -2166.08533401618 -0.000000038602 -2166.08533401816 -0.000000001977 -2166.08533401817 -0.000000000011 -2166.08533401889 -0.000000000716 -2166.08533402 12 2.158437839689e+03 -1.299483567202e+04 4.721961537045e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3769879623 LenY= 3767400573 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. 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0.63978 0.64148 0.64417 0.64716 0.65500 0.65597 0.66005 0.66177 0.66474 0.66658 0.67012 0.67476 0.67864 0.68211 0.68897 0.69124 0.69294 0.69513 0.69736 0.70246 0.70734 0.71135 0.71509 0.71668 0.72188 0.72369 0.72763 0.73218 0.73909 0.74322 0.74642 0.75010 0.75145 0.75579 0.75786 0.75921 0.76480 0.76702 0.77149 0.77553 0.77774 0.78376 0.78699 0.79015 0.79249 0.79733 0.80549 0.80991 0.81389 0.81572 0.81964 0.82648 0.83241 0.83296 0.84050 0.84193 0.84412 0.84847 0.85403 0.85492 0.86123 0.86387 0.87269 0.87843 0.88169 0.88436 0.88830 0.89089 0.89391 0.90033 0.90218 0.90844 0.91089 0.91677 0.91794 0.92016 0.92472 0.93116 0.93560 0.94258 0.95170 0.95241 0.96038 0.96488 0.96805 0.97451 0.97681 0.97964 0.98076 0.98928 0.99159 1.00008 1.00472 1.00775 1.01167 1.01684 1.01782 1.02549 1.02932 1.03682 1.04019 1.04272 1.04747 1.04904 1.05134 1.05911 1.07090 1.07383 1.07700 1.08020 1.08705 1.09165 1.09653 1.10184 1.10361 1.10862 1.11116 1.11718 1.12227 1.12590 1.12749 1.13072 1.13177 1.13866 1.14360 1.15005 1.15269 1.15857 1.16082 1.16189 1.16608 1.17292 1.17349 1.17695 1.18556 1.18926 1.19139 1.19697 1.19918 1.20281 1.20526 1.21059 1.21279 1.21656 1.22216 1.22485 1.22833 1.23491 1.23696 1.23843 1.24136 1.24301 1.24511 1.24848 1.25718 1.25740 1.26435 1.26584 1.27060 1.27490 1.27684 1.27990 1.28415 1.29253 1.29540 1.29764 1.30100 1.30455 1.30826 1.31586 1.31627 1.32434 1.32737 1.32862 1.33121 1.33660 1.34050 1.34309 1.34710 1.34821 1.35142 1.35850 1.35982 1.36123 1.36555 1.36683 1.37412 1.37577 1.37921 1.38221 1.38300 1.38773 1.39272 1.39569 1.39713 1.40283 1.40540 1.40938 1.41271 1.41670 1.41821 1.42439 1.43043 1.43272 1.43548 1.43916 1.44324 1.44639 1.44811 1.45269 1.45564 1.46473 1.46829 1.47128 1.47181 1.47541 1.48276 1.48494 1.48757 1.49164 1.49191 1.50110 1.50476 1.50817 1.51367 1.51984 1.52356 1.52504 1.53776 1.54443 1.54527 1.55435 1.55837 1.56228 1.56710 1.57057 1.57882 1.58358 1.58761 1.59042 1.59701 1.59885 1.60575 1.61196 1.61688 1.62782 1.63230 1.63622 1.64195 1.64570 1.64934 1.65485 1.66312 1.66482 1.67234 1.67748 1.68188 1.68724 1.69396 1.69953 1.70365 1.70652 1.71693 1.72200 1.72718 1.73688 1.74071 1.74833 1.75086 1.75644 1.76534 1.77296 1.77587 1.78227 1.78818 1.78863 1.79658 1.80301 1.81233 1.81737 1.82439 1.82503 1.83484 1.83994 1.84416 1.84958 1.85690 1.86235 1.86738 1.87864 1.88305 1.89371 1.89695 1.90298 1.90725 1.91621 1.92167 1.93424 1.94003 1.94283 1.95128 1.95615 1.96386 1.96521 1.97141 1.97289 1.98090 1.99158 1.99622 2.01077 2.01555 2.02487 2.02744 2.03343 2.03795 2.04320 2.04881 2.05440 2.05705 2.06908 2.07267 2.07628 2.08534 2.08578 2.10559 2.10711 2.11448 2.12703 2.13306 2.13394 2.14151 2.15260 2.16016 2.16113 2.16843 2.17780 2.17962 2.18769 2.19248 2.20208 2.21410 2.21848 2.22415 2.22786 2.23818 2.24853 2.25162 2.25828 2.26594 2.27886 2.28277 2.29011 2.30277 2.30820 2.31708 2.32858 2.34270 2.34800 2.35911 2.36852 2.37073 2.38158 2.39567 2.39739 2.41387 2.41539 2.42039 2.43008 2.43972 2.44224 2.45295 2.46343 2.48166 2.49290 2.49514 2.50720 2.51873 2.53225 2.53619 2.54170 2.54502 2.54675 2.55509 2.56944 2.58704 2.59139 2.60984 2.61967 2.62554 2.63750 2.64692 2.65034 2.67899 2.68173 2.68756 2.70951 2.71060 2.71955 2.74377 2.74638 2.74916 2.75576 2.77154 2.77501 2.78860 2.79096 2.79530 2.80651 2.81111 2.81610 2.83824 2.84370 2.84926 2.85461 2.86213 2.86319 2.86932 2.88416 2.88804 2.89260 2.90333 2.90484 2.91708 2.92329 2.93086 2.93167 2.93416 2.93826 2.94647 2.95679 2.96326 2.97378 2.97738 2.98519 2.99216 2.99761 3.00246 3.00839 3.01212 3.01769 3.02581 3.02908 3.04038 3.04899 3.05447 3.06111 3.06933 3.07532 3.07992 3.08050 3.08630 3.09021 3.09601 3.11553 3.11782 3.12466 3.13013 3.14642 3.15047 3.15802 3.17098 3.17601 3.18795 3.19075 3.19434 3.20074 3.20985 3.21747 3.22689 3.23180 3.23450 3.24458 3.25410 3.26174 3.26963 3.27434 3.28536 3.29049 3.30168 3.30366 3.30890 3.31582 3.32522 3.32936 3.33997 3.34852 3.35090 3.35496 3.36388 3.37011 3.37172 3.37506 3.38509 3.39190 3.39645 3.40786 3.41668 3.42226 3.42259 3.42594 3.43263 3.44307 3.45086 3.45236 3.46489 3.47109 3.47671 3.48419 3.49125 3.49638 3.50554 3.51560 3.52281 3.52426 3.53337 3.54389 3.54413 3.55591 3.56245 3.57491 3.57899 3.58166 3.59054 3.59782 3.60116 3.60957 3.61790 3.62358 3.62951 3.63173 3.64313 3.64673 3.65097 3.65676 3.66215 3.66652 3.67115 3.67942 3.68366 3.68817 3.69803 3.70571 3.71350 3.71458 3.73324 3.73880 3.75416 3.75613 3.76279 3.77091 3.77875 3.79421 3.80234 3.80515 3.81012 3.81279 3.82360 3.82959 3.83909 3.84344 3.84779 3.87059 3.88116 3.89819 3.91134 3.91607 3.92204 3.92931 3.95159 3.95827 3.96947 3.98103 3.99153 4.00872 4.01727 4.03131 4.03504 4.05990 4.07686 4.08900 4.09907 4.10951 4.11775 4.12173 4.12616 4.13436 4.14618 4.15727 4.16447 4.17804 4.18491 4.19203 4.19742 4.21199 4.22029 4.22340 4.22856 4.24821 4.25698 4.26529 4.27802 4.27997 4.28408 4.29137 4.29883 4.31035 4.31265 4.32142 4.32770 4.33596 4.35116 4.35641 4.35848 4.36610 4.38538 4.39245 4.39512 4.39920 4.40577 4.40955 4.41886 4.42519 4.43738 4.45260 4.45867 4.46430 4.47612 4.48490 4.48831 4.49686 4.50549 4.50941 4.51550 4.52359 4.54014 4.55275 4.55980 4.56827 4.57034 4.57539 4.58650 4.60485 4.61380 4.61659 4.62273 4.63232 4.64191 4.64674 4.65737 4.66503 4.67535 4.68194 4.68842 4.70290 4.70501 4.70765 4.71900 4.72022 4.72696 4.73375 4.73745 4.73917 4.74542 4.75454 4.75973 4.77327 4.78692 4.79487 4.80374 4.81456 4.82850 4.83213 4.84017 4.84897 4.85800 4.87434 4.87761 4.90051 4.90462 4.91559 4.92436 4.93330 4.94787 4.95346 4.95691 4.96467 4.99135 4.99563 5.01303 5.01974 5.03009 5.04214 5.04758 5.05523 5.05940 5.06827 5.08579 5.09644 5.11968 5.12828 5.13470 5.14566 5.15839 5.16583 5.18069 5.18558 5.19017 5.19777 5.20269 5.20983 5.21687 5.22234 5.23422 5.26642 5.27564 5.29519 5.30293 5.32004 5.32880 5.34321 5.36959 5.37729 5.39214 5.40546 5.42074 5.42689 5.42851 5.44495 5.46962 5.48019 5.48143 5.49595 5.50163 5.55342 5.58730 5.59075 5.59439 5.63747 5.65093 5.68095 5.68368 5.68890 5.69084 5.71146 5.71500 5.73613 5.76839 5.77987 5.79862 5.83527 5.84389 5.85262 5.86103 5.86887 5.88806 5.89617 5.90423 5.91951 5.95842 5.96144 5.97046 6.00075 6.00658 6.02825 6.05282 6.09572 6.13057 6.13194 6.15799 6.25568 6.33226 6.35983 6.38443 6.40131 6.40935 6.42809 6.45484 6.48360 6.49472 6.50666 6.50811 6.52784 6.54776 6.55400 6.56014 6.57456 6.58382 6.58619 6.59650 6.59734 6.60497 6.60760 6.61547 6.61919 6.62028 6.62744 6.63496 6.64065 6.64562 6.64811 6.65643 6.66361 6.69512 6.72578 6.72734 6.73002 6.73472 6.75364 6.75856 6.77847 6.78429 6.80341 6.82176 6.83705 6.84028 6.84888 6.85213 6.85771 6.87178 6.89071 6.91272 6.92270 6.98984 6.99197 7.04975 7.07844 7.08237 7.11253 7.15337 7.16287 7.18260 7.23120 7.24186 7.24958 7.26223 7.27704 7.29029 7.29449 7.29909 7.30427 7.31630 7.31989 7.32990 7.34791 7.36169 7.37176 7.37367 7.37890 7.39105 7.41452 7.41891 7.42633 7.43139 7.45584 7.46280 7.46795 7.47837 7.48575 7.50009 7.51487 7.52102 7.53571 7.55771 7.58798 7.59667 7.61741 7.62177 7.62823 7.67061 7.67640 7.68674 7.70057 7.72439 7.75885 7.77253 7.79729 7.84850 7.87188 7.92228 7.92503 7.92559 7.94119 7.95533 7.96699 7.96761 7.98535 7.99836 8.01523 8.05306 8.07226 8.09831 8.11047 8.12926 8.13831 8.15083 8.16081 8.18265 8.21002 8.22922 8.25225 8.28982 8.30214 8.31543 8.39871 8.42873 8.46626 8.50568 8.53233 8.58727 8.62167 8.87973 8.94967 9.00030 9.07698 9.17245 9.18185 9.36494 10.20587 10.36127 10.37564 10.46092 10.48454 10.51608 10.53892 10.54597 10.57522 10.63041 10.64270 10.69752 10.72193 10.73059 10.79516 10.84812 10.94109 11.03826 11.18211 11.22442 11.24590 11.42253 11.52913 11.72639 12.26657 14.34740 14.37246 14.39777 14.40196 14.43983 14.45207 14.46646 14.46893 14.47308 14.50153 14.50959 14.51365 14.52463 14.53126 14.57829 14.58305 14.61580 14.67249 14.80186 14.92678 15.02140 15.03017 15.08766 15.09123 15.15803 17.91324 18.00247 18.24650 19.30063 19.30712 19.31763 19.32324 19.32769 19.33688 19.34729 19.35467 19.36454 19.36877 19.37950 19.37987 19.39912 19.41173 19.41502 19.44435 19.45171 19.46303 19.46458 19.46962 19.63365 19.67689 19.78724 19.84716 19.88210 24.08413 24.29410 24.29876 24.30322 24.40740 24.50898 24.58652 24.90864 24.94791 25.15003 25.20845 25.27711 25.31111 25.37189 25.60650 25.76573 35.99150 36.20967 36.24568 36.36724 36.38251 50.08241 50.21379 50.25432 50.29068 50.30091 66.99027 67.00230 67.02738 67.04810 67.07166 190.22325 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 S F F F F F O O O O O 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 0.633684 -0.468905 -0.530797 -0.479078 -0.488620 -0.472065 -0.509801 -0.525270 -0.549563 -0.809771 -0.585322 -0.745985 -1.024444 -1.024086 -0.382314 -1.074099 -0.280265 0.255229 0.268122 -0.426808 1.680086 -0.003577 1.794995 0.871750 -0.229649 0.427031 1.303479 0.062574 0.322239 0.551026 -0.266901 -0.094093 0.283009 0.170603 0.175693 0.169302 0.198110 0.231489 0.183848 0.227276 0.306861 0.178579 0.156502 0.178395 0.177030 0.164502 -0.00000 9.7343 -3.9838 11.7046 15.7361 -189.5063 -210.6552 -179.6217 1.4659 -16.5713 -2.7786 3.7548 -17.3941 13.6394 1.4659 -16.5713 -2.7786 199.1028 -59.2089 75.4077 -18.3632 -47.1443 40.8567 9.1926 14.4475 34.5254 -4.1942 -7213.6170 -5900.0673 -1778.5926 -26.4591 -27.5352 106.7778 -76.8158 -43.2838 12.5169 -2341.5612 -1668.5982 -1176.8135 -6.1363 -76.0972 110.0529 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS19 APULGAR 2022-06-16T00:00:00.000 0 Single Point penoxsulam CONF67water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2166.085334 RMSD=4.743e-09 Dipole=3.9222264,-1.726662,4.4680995 Quadrupole=2.1379996,-12.9086582,10.7706586,0.877513,-12.1244495,-2.1906678 PG=C01 [X(C16H14F5N5O5S1)] 0 -1.6780687815 1.3833223224 -1.3278686997 0 -3.6400534767 -1.5069930825 -0.6835633383 0 -4.740046595 -1.1015417749 1.1258285978 0 -4.5344131369 0.4614413084 -0.346764137 0 1.5698619638 4.6121204021 0.1229424157 0 3.4414927601 3.669622295 0.826668777 0 0.183905465 2.2520314897 0.6595496875 0 -2.5137605723 0.4883866022 -2.1165911953 0 -1.9069595871 2.8274955226 -1.413684669 0 0.1420743304 -4.0430682488 -0.2602233056 0 4.45099604 -0.7101564853 -0.484871621 0 -0.0793634848 1.170790748 -1.8844806213 0 2.2451837763 -1.093603347 -0.792653764 0 0.0815761945 -1.1400724074 -1.238683687 0 1.9532113636 0.1743708724 -1.2141615276 0 3.5814756609 -2.8145449609 0.0122963255 0 -1.6779175982 0.8339462915 0.4032296892 0 -2.6034587013 -0.0831689699 0.9480240569 0 -0.6167622885 1.3053206193 1.2035567366 0 -2.3951806859 -0.5753220611 2.232077539 0 0.652647232 0.0650624949 -1.4538004355 0 -0.4250184452 0.7937833272 2.4897823491 0 -3.8657232387 -0.5534143942 0.2474440823 0 1.1011841762 -1.8673181896 -0.7877850664 0 -1.3013149882 -0.1551189734 2.9843652474 0 1.2153285659 -3.1940599613 -0.3088005783 0 3.4624125621 -1.5880004904 -0.4024102396 0 1.446976456 2.538342237 1.270526544 0 2.4671582353 -3.6025664178 0.0726360029 0 2.2035175346 3.3978220522 0.2864661562 0 -0.9601535372 -3.5918082896 0.5723663723 0 5.7710517358 -1.1450297028 -0.0668580912 0 0.4368424343 2.0415239912 -1.7806587628 0 -3.093074552 -1.2819892257 2.6565360017 0 0.400445824 1.1400237736 3.0955724471 0 -1.1493879085 -0.5581583692 3.9777968086 0 1.3131902064 3.0848809247 2.2073548357 0 2.0147924323 1.6208832343 1.4386054476 0 2.6076319497 -4.6099253696 0.4448800526 0 2.340281593 2.9491378486 -0.6962300616 0 -1.4417867964 -2.7166811597 0.1374723809 0 -0.598169907 -3.3632321525 1.5780669071 0 -1.6619985186 -4.4232633069 0.608181827 0 5.7545121776 -1.4348250897 0.9837216709 0 6.1072111507 -1.9747177738 -0.6886465204 0 6.4060437923 -0.2751026628 -0.2139866021