Gaussian 16 GINC-HAMILTON35 APULGAR Optimization difenoconazole_RR CONF94 octanol EM64L-G16RevC.01 30-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 105 105 718 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(C19H18Cl2N3O3)] C1[X(C19H18Cl2N3O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 389.12759999999975 1 1 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,23.2/rA:45nClClOOONN2NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;s8;/rC:-1.7637,2.1669,1.9991;7.6647,-1.8557,-.4495;-2.5477,-1.2509,-.8478;-3.1485,-.2729,1.0606;2.9698,1.4643,.6477;-4.5599,.7348,-1.0901;-5.4632,1.1936,-.2094;-6.4023,-.1064,-1.6772;-2.4554,-.0554,-.1252;-2.8723,-2.3247,.0465;-3.1534,1.04,-.9367;-2.9177,-1.6269,1.4028;-.9993,.3374,.1071;-1.8695,-3.4487,-.0401;-.6101,1.3127,1.026;.011,-.2545,-.6448;.7177,1.6573,1.2076;1.3464,.0773,-.4925;1.6979,1.0367,.4461;-5.1123,-.0593,-1.9786;-6.5862,.6742,-.5835;4.0288,.6421,.3637;4.1417,-.614,.9436;5.023,1.1306,-.4676;5.262,-1.3871,.6865;6.1502,.3625,-.7169;6.2594,-.8923,-.1403;-3.865,-2.695,-.2283;-2.6993,1.1105,-1.9239;-3.0833,2.0146,-.4599;-3.7317,-1.9717,2.0388;-1.9741,-1.7425,1.9495;-.8677,-3.1204,.2404;-1.8292,-3.8711,-1.0444;-2.1629,-4.2506,.6394;-.2464,-.9986,-1.385;.9972,2.4091,1.9343;2.0899,-.4074,-1.1113;-4.6204,-.5584,-2.7969;-7.5401,.8323,-.109;3.3694,-.9927,1.6013;4.9267,2.1121,-.9139;5.3549,-2.3649,1.1394;6.9305,.7449,-1.361;-7.1118,-.626,-2.1824; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6517850/Gau-1209515.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6517850/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization difenoconazole_RR CONF94 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 2 3 3 4 4 5 5 6 6 6 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 45 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7342 1.7316 1.3999 1.4347 1.3906 1.4155 1.357 1.3704 1.3424 1.4474 1.3134 1.2926 1.3256 1.3562 1.0142 1.5315 1.5259 1.5259 1.5088 1.0945 1.0889 1.0872 1.089 1.0966 1.3953 1.3916 1.0909 1.0902 1.0913 1.3838 1.3845 1.0807 1.3877 1.0823 1.3874 1.082 1.0774 1.0771 1.3881 1.3849 1.3852 1.0828 1.3867 1.0825 1.3868 1.0816 1.3853 1.0816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 9 9 19 7 7 11 6 20 20 21 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 45 45 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 109.4129 105.932 120.2984 120.8155 111.5542 127.4394 104.9157 107.1499 125.8519 126.9961 105.8865 107.893 111.183 109.6653 112.706 109.3556 102.618 111.8012 107.5763 114.2953 110.5394 109.6586 110.3774 108.8325 107.3495 109.6701 112.2937 108.2193 103.144 108.7935 111.1985 113.362 111.6771 108.5772 123.1195 120.0658 116.7833 111.8061 111.4748 109.4475 108.6386 107.9288 107.384 121.8879 116.2305 121.8809 122.6139 119.3469 118.0376 119.6247 120.587 119.7877 118.976 119.5114 121.51 116.0773 123.7683 120.1063 106.0805 127.0018 126.9103 110.296 125.6562 124.0471 121.274 117.8739 120.7669 119.5561 120.8144 119.6271 119.7415 120.2288 120.0269 119.5521 119.7571 120.688 119.4073 119.8428 120.7492 119.4494 119.5777 120.9723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 45 45 20 20 45 45 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 20 20 21 21 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 6 39 7 40 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 -20.0132 -137.3718 102.7186 -1.7676 -124.6995 114.8511 35.1241 151.2877 -86.6349 -35.3635 -156.0011 84.4654 155.5646 -26.9627 -56.3645 126.967 -175.9284 -0.5892 91.7913 -147.8062 -30.8932 -82.7468 37.6556 154.5686 0.6277 179.6903 175.5854 -5.352 0.3123 -179.4007 -0.409 -179.4728 179.0905 0.0267 0.0559 179.7745 -179.4361 0.2824 62.9391 -56.9598 -177.3186 -51.9486 -171.8475 67.7937 -176.0049 64.0962 -56.2625 -165.9979 16.1046 -47.287 134.8154 74.9648 -102.9328 22.2609 139.7279 -97.2379 143.5001 -99.0329 24.0013 -92.2161 25.2509 148.285 61.5496 -60.2739 -178.9198 -54.4716 -176.2951 65.059 -179.224 58.9524 -59.6934 0.2773 -179.4186 178.239 -1.4568 178.9662 -0.5652 0.9387 -178.5928 -178.7251 0.9808 0.987 -179.3071 0.0477 -179.3734 179.5849 0.1638 177.6363 0.0648 -2.0719 -179.6434 -177.9437 -0.5678 1.4654 178.8413 -176.6034 2.8275 -0.0309 179.4 176.1774 -3.2142 -0.5088 -179.9004 0.3909 179.7888 -179.0468 0.3511 0.6795 -179.6174 -179.9276 -0.2245 179.4987 -0.2159 0.1065 -179.6081 179.9637 -0.322 0.2634 179.9777 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 745 A 718 A 1150 745 2723.3067576022 45 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= 718 RedAO= T EigKep= 1.31D-06 NBF= 718 NBsUse= 715 1.00D-06 EigRej= 5.51D-07 NBFU= 715 Berny optimization. local minimum Step number 70 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00217 0.00313 0.00331 0.00410 0.00654 0.01011 0.01127 0.01326 0.01648 0.01697 0.01860 0.02005 0.02145 0.02188 0.02253 0.02258 0.02265 0.02275 0.02290 0.02294 0.02301 0.02315 0.02384 0.02408 0.02535 0.02555 0.02632 0.02845 0.02979 0.03735 0.03906 0.04006 0.04583 0.04680 0.04950 0.05193 0.05685 0.05768 0.05925 0.06290 0.07399 0.08168 0.09330 0.09752 0.10486 0.10839 0.11693 0.13557 0.14108 0.14352 0.14831 0.15474 0.15778 0.15832 0.15966 0.16006 0.16009 0.16035 0.16053 0.16119 0.16176 0.16243 0.17224 0.18286 0.19959 0.21083 0.21732 0.22322 0.22655 0.23070 0.23111 0.23683 0.24415 0.24727 0.24912 0.25341 0.25962 0.27503 0.28008 0.29260 0.30297 0.31326 0.32077 0.32873 0.33872 0.34263 0.34528 0.34651 0.34758 0.34822 0.34912 0.34994 0.35381 0.35580 0.35663 0.35749 0.35773 0.35811 0.35892 0.35989 0.36261 0.36411 0.36558 0.37446 0.38399 0.38557 0.39426 0.40682 0.41868 0.42801 0.43953 0.44029 0.45259 0.46153 0.46217 0.46614 0.47612 0.47758 0.48209 0.48532 0.48730 0.50311 0.50822 0.53255 0.54942 0.57364 0.58547 0.63291 0.71860 -4.11241824e-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 A82 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 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1.91939 2.90769 2.89991 2.88761 2.85936 2.06810 2.05746 2.05231 2.05746 2.07095 2.65345 2.63985 2.06483 2.06491 2.06801 2.62202 2.62840 2.04338 2.63560 2.04512 2.63157 2.04404 2.03503 2.03626 2.62619 2.62621 2.63241 2.04724 2.63267 2.04718 2.63012 2.04572 2.63005 2.04592 1.90599 1.84052 2.07656 2.11548 1.94255 2.22134 1.82691 1.87206 2.19457 2.21648 1.84632 1.87601 1.93481 1.91072 1.96697 1.92537 1.78814 1.93150 1.86508 2.01100 1.92429 1.93373 1.93030 1.89340 1.87289 1.90035 1.95159 1.91443 1.79682 1.88602 1.92500 1.98521 1.94703 1.91911 2.15966 2.08614 2.03725 1.93396 1.93203 1.91260 1.90126 1.89613 1.88688 2.12993 2.02416 2.12910 2.14057 2.06652 2.07608 2.08463 2.11317 2.08538 2.07453 2.09677 2.11188 2.01656 2.16640 2.10022 1.85543 2.20918 2.21857 1.92779 2.19158 2.16381 2.08109 2.08040 2.12057 2.08364 2.09126 2.10829 2.08373 2.09081 2.10864 2.07677 2.10166 2.10475 2.07658 2.10198 2.10462 2.07896 2.07916 2.12507 -0.28597 -2.32616 1.85153 -0.11703 -2.26983 1.90644 0.59958 2.61621 -1.51726 -0.66161 -2.76708 1.41783 3.14024 -0.00396 -1.58503 1.60653 -3.06325 -0.00901 1.67356 -2.52656 -0.45937 -1.36570 0.71736 2.78456 0.00820 -3.13429 3.05588 -0.08661 0.00620 -3.13124 -0.00410 3.13840 3.12514 -0.01555 -0.00149 3.13603 -3.13053 0.00699 1.05072 -1.02815 3.13684 -0.94689 -3.02576 1.13923 -3.12103 1.08329 -1.03491 -2.95379 0.20676 -0.88809 2.27246 1.25344 -1.86920 0.46713 2.50323 -1.59693 2.56562 -1.68147 0.50156 -1.51312 0.52298 2.70601 1.06065 -1.05073 -3.13031 -0.95733 -3.06871 1.13490 3.12624 1.01485 -1.06472 0.00137 -3.13716 3.12450 -0.01404 3.13449 -0.01301 0.01055 -3.13696 -3.13049 0.01080 0.00822 -3.13368 -0.00126 3.13659 -3.13691 0.00094 3.14084 0.00174 -0.00046 -3.13955 3.13918 -0.00513 0.00137 3.14024 -3.09333 0.04774 -0.00289 3.13818 3.09341 -0.04834 0.00296 -3.13879 -0.00038 3.13839 -3.14145 -0.00269 0.00026 -3.13916 -3.14117 0.00259 -3.14058 0.00363 0.00384 -3.13513 3.14064 -0.00357 -0.00312 3.13585 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.001537 0.000366 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.055706e-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 2 3 3 4 4 5 5 6 6 6 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 45 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7686 1.7659 1.4224 1.4581 1.4124 1.4356 1.3735 1.3943 1.3664 1.4601 1.3226 1.3038 1.3367 1.3673 1.0157 1.5387 1.5346 1.5281 1.5131 1.0944 1.0888 1.086 1.0888 1.0959 1.4041 1.397 1.0927 1.0927 1.0943 1.3875 1.3909 1.0813 1.3947 1.0822 1.3926 1.0817 1.0769 1.0775 1.3897 1.3897 1.393 1.0834 1.3932 1.0833 1.3918 1.0825 1.3918 1.0827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 9 9 19 7 7 11 6 20 20 21 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 45 45 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 109.2039 105.453 118.9767 121.2069 111.2998 127.2756 104.6754 107.263 125.7385 126.9944 105.7876 107.4858 110.8557 109.4786 112.696 110.3185 102.4533 110.6671 106.8618 115.2215 110.255 110.792 110.5972 108.4841 107.3065 108.8841 111.8179 109.6889 102.9515 108.0601 110.2954 113.7415 111.557 109.9577 123.7357 119.5287 116.7273 110.8099 110.6962 109.5825 108.9341 108.6396 108.1111 122.0349 115.9782 121.9867 122.6455 118.4025 118.9512 119.4413 121.0752 119.4835 118.8611 120.1379 121.0007 115.5388 124.1275 120.3335 106.3074 126.5771 127.1156 110.452 125.569 123.9785 119.2349 119.2012 121.4999 119.384 119.8193 120.7968 119.3891 119.7943 120.8166 118.9903 120.4157 120.5939 118.9793 120.4348 120.5857 119.116 119.127 121.7568 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 45 45 20 20 45 45 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 20 20 21 21 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 6 39 7 40 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 -16.3915 -133.2883 106.0743 -6.6975 -130.0442 109.2409 34.3561 149.9002 -86.9275 -37.9053 -158.5371 81.2399 179.9241 -0.2228 -90.8127 92.0515 -175.5213 -0.5101 95.8879 -144.7586 -26.3182 -78.2681 41.0854 159.5258 0.4621 -179.5798 175.0987 -4.9432 0.3528 -179.4061 -0.2288 179.8134 179.0751 -0.8827 -0.0876 179.6759 -179.3802 0.3833 60.2197 -58.892 179.7426 -54.2362 -173.348 65.2866 -178.8044 62.0839 -59.2815 -169.2313 11.8539 -50.8772 130.208 71.8258 -107.089 26.7588 143.417 -91.5054 146.994 -96.3478 28.7298 -86.7025 29.9558 155.0334 60.7676 -60.2069 -179.3571 -54.8548 -175.8293 65.0205 179.1166 58.1421 -61.0082 0.0757 -179.7493 179.0185 -0.8065 179.5987 -0.7464 0.6091 -179.736 -179.3653 0.6188 0.4696 -179.5462 -0.0757 179.7156 -179.7288 0.0625 179.9611 0.102 -0.0233 -179.8823 179.8595 -0.2941 0.0701 179.9164 -177.2326 2.7356 -0.165 179.8033 177.2393 -2.7726 0.1706 -179.8412 -0.0235 179.8141 -179.9915 -0.1538 0.0124 -179.8651 -179.9757 0.1468 -179.9395 0.2082 0.2231 -179.6292 179.9451 -0.2026 -0.1776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0524847961 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,23.2/rA:45nClClOOONN2NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;s8;/rC:-1.7637,2.1669,1.9991;7.6647,-1.8557,-.4495;-2.5477,-1.2509,-.8478;-3.1485,-.2729,1.0606;2.9698,1.4643,.6477;-4.5599,.7348,-1.0901;-5.4632,1.1936,-.2094;-6.4023,-.1064,-1.6772;-2.4554,-.0554,-.1252;-2.8723,-2.3247,.0465;-3.1534,1.04,-.9367;-2.9177,-1.6269,1.4028;-.9993,.3374,.1072;-1.8695,-3.4487,-.0401;-.6101,1.3127,1.026;.011,-.2544,-.6448;.7178,1.6573,1.2076;1.3464,.0773,-.4925;1.6979,1.0367,.4461;-5.1123,-.0593,-1.9786;-6.5862,.6742,-.5835;4.0288,.6421,.3637;4.1417,-.614,.9436;5.023,1.1306,-.4676;5.262,-1.3871,.6865;6.1502,.3625,-.717;6.2594,-.8923,-.1403;-3.865,-2.695,-.2283;-2.6993,1.1105,-1.9239;-3.0833,2.0146,-.4599;-3.7317,-1.9717,2.0388;-1.9741,-1.7425,1.9495;-.8677,-3.1204,.2404;-1.8292,-3.8711,-1.0444;-2.1629,-4.2506,.6394;-.2464,-.9986,-1.385;.9972,2.4091,1.9343;2.0899,-.4074,-1.1113;-4.6204,-.5584,-2.7969;-7.5401,.8323,-.109;3.3694,-.9927,1.6013;4.9267,2.1121,-.9139;5.3549,-2.3649,1.1393;6.9305,.7449,-1.361;-7.1118,-.626,-2.1824; 0.000000 10.539022 0.000000 4.516686 10.238010 0.000000 2.958223 11.032201 2.226889 0.000000 4.972567 5.853847 6.328642 6.373545 0.000000 4.406030 12.512420 2.837301 2.762753 7.762030 0.000000 4.417189 13.479522 3.857866 3.020188 8.480843 1.342447 0.000000 6.340329 14.228391 4.105569 4.255619 9.783118 2.108721 2.173969 0.000000 3.151180 10.284080 1.399884 1.390557 5.686861 2.446264 3.257922 4.241361 0.000000 5.021599 10.559100 1.434677 2.305331 6.989224 3.674242 4.376837 4.511382 2.313664 0.000000 3.438068 11.209529 2.371236 2.390123 6.339147 1.447358 2.426462 3.523887 1.531549 3.516664 0.000000 4.010026 10.745682 2.311543 1.415528 6.692448 3.806396 4.127239 4.892893 2.240087 1.525931 3.555415 0.000000 2.740571 8.954586 2.414948 2.429052 4.161293 3.777414 4.556270 5.707272 1.525946 3.255603 2.494654 3.036022 0.000000 5.975302 9.674967 2.437755 3.596227 6.930317 5.083480 5.873183 5.864909 3.444516 1.508808 4.753983 2.549414 3.887600 0.000000 1.734163 8.982664 3.719824 2.993096 3.603092 4.518018 5.009291 6.547543 2.569468 4.394101 3.224099 3.756116 1.395324 5.039199 0.000000 4.000325 7.821849 2.753321 3.590346 3.657808 4.697823 5.679188 6.497524 2.528364 3.616267 3.431346 3.827953 1.391561 3.755624 2.373454 0.000000 2.653996 7.959091 4.831712 4.323788 2.328672 5.829606 6.358276 7.882144 3.844349 5.485787 4.468254 4.903153 2.429319 5.858496 1.383843 2.754262 0.000000 4.499741 6.607451 4.129722 4.768549 2.420586 5.972778 6.906365 7.840938 3.821875 4.884529 4.623074 4.967856 2.435152 4.793694 2.767727 1.384473 2.404639 0.000000 3.958761 6.691078 4.993190 5.057644 1.356968 6.450649 7.192768 8.451517 4.332324 5.687337 5.044537 5.414207 2.806926 5.751604 2.395701 2.388052 1.387730 1.387423 0.000000 5.656094 12.992951 3.045628 3.624732 8.633664 1.313425 2.196084 1.325568 3.239470 3.774993 2.476135 4.325190 4.628648 5.075576 5.583870 5.297659 6.862116 6.628929 7.311584 0.000000 5.670520 14.474308 4.481639 3.926559 9.667381 2.089563 1.292598 1.356176 4.219684 4.814872 3.470237 4.764257 5.639462 6.288127 6.221871 6.662487 7.584366 7.955591 8.355697 2.157899 0.000000 6.209110 4.485499 6.949950 7.268887 1.370426 8.711388 9.525328 10.655242 6.539966 7.518590 7.309865 7.381241 5.043921 7.189427 4.733747 4.238414 3.564574 2.871817 2.365545 9.462505 10.657265 0.000000 6.612220 3.986678 6.954343 7.299109 2.404179 9.037315 9.841337 10.876701 6.706459 7.275201 7.712993 7.146493 5.294836 6.718455 5.128272 4.440198 4.117308 3.217756 2.990748 9.720295 10.912369 1.388126 0.000000 7.295060 3.987079 7.945515 8.430776 2.360233 9.611236 10.489592 11.555553 7.579614 8.633652 8.190365 8.611437 6.101466 8.286048 5.830614 5.202902 4.649626 3.824527 3.449645 10.316181 11.618747 1.384910 2.410745 0.000000 7.982088 2.698698 7.960106 8.492162 3.658642 10.204277 11.067626 11.970057 7.873383 8.213145 8.907534 8.214471 6.520234 7.458924 6.471924 5.534269 5.494542 4.343489 4.316844 10.793120 12.093004 2.396365 1.385180 2.779888 0.000000 8.559372 2.699148 8.847215 9.488334 3.631939 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AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,23.2/rA:45nClClOOONN2NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;s8;/rC:1.8935,-2.9706,.638;-7.7039,1.6204,-.6209;2.4255,1.5561,.0274;3.1809,-.2395,1.1749;-2.967,-1.8051,.2405;4.4882,.126,-1.2824;5.5259,-.6534,-.8548;6.2242,1.3497,-1.416;2.4132,.134,.0496;2.8591,2.0523,1.3281;3.1104,-.3545,-1.2322;2.9316,.7734,2.1612;.9755,-.399,.1104;1.9022,3.1047,1.8442;.6517,-1.7421,.3612;-.0923,.4734,-.1137;-.6623,-2.1859,.4031;-1.4195,.0585,-.0823;-1.6992,-1.28,.1812;4.9027,1.3368,-1.6163;6.576,.1134,-.9497;-4.0578,-.9621,.031;-4.6428,-.3261,1.1193;-4.5717,-.8246,-1.2529;-5.7682,.4708,.9214;-5.6969,-.029,-1.4573;-6.2784,.6097,-.366;3.8604,2.4719,1.1901;2.576,.0385,-2.0955;3.1442,-1.4387,-1.2851;3.7547,.7605,2.8738;1.9859,.5757,2.6785;.8988,2.6901,1.9673;1.8535,3.9528,1.1569;2.25,3.4726,2.8144;.1264,1.5132,-.3139;-.8953,-3.2233,.6048;-2.2152,.77,-.2573;4.2923,2.147,-1.9777;7.5853,-.1726,-.7035;-4.2214,-.4547,2.109;-4.095,-1.3351,-2.081;-6.2391,.9715,1.7577;-6.1127,.0882,-2.45;6.8434,2.1353,-1.5925; 0.3708739 0.0642653 0.0603557 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= 722 722 722 722 722 MxSgAt= 45 MxSgA2= 45. 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= 718 RedAO= T EigKep= 1.32D-06 NBF= 718 NBsUse= 715 1.00D-06 EigRej= 5.24D-07 NBFU= 715 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= 725 725 725 725 725 MxSgAt= 45 MxSgA2= 45. 1 9.72408802e+00 2.97834214e+00 -2.31207824e+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 17 17 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008677790 0.008892685 0.009042694 0.012355473 -0.008625646 -0.002869743 0.000779872 -0.004306714 -0.015051202 -0.009570799 0.006082315 0.010030527 0.002323117 0.011590687 0.004664849 0.011153621 0.001216866 -0.003846870 -0.000879037 0.011761810 0.014699374 -0.010146596 -0.006718797 -0.004990173 0.007320701 0.010313441 -0.004263085 -0.002716768 -0.009919663 0.004260664 0.003905732 0.006519171 -0.002552252 0.000073325 -0.009785536 0.007481054 0.000776278 -0.000838404 -0.000809164 0.003099905 -0.003347513 -0.000385410 0.004516993 -0.002070034 -0.002866834 0.000039555 -0.003739029 -0.004154739 0.001578747 0.003474686 0.002875195 0.002300308 -0.002972750 -0.004080406 -0.007349373 -0.002067179 0.000458843 0.006385901 -0.007267449 -0.012782388 -0.014826277 0.000870436 0.005057085 0.005689553 -0.004624218 -0.002694117 -0.002710678 -0.002199338 0.003682445 0.000682661 0.004662294 -0.001889033 -0.000687188 -0.004573165 0.002675090 0.003291473 0.002535518 -0.003423936 -0.006076218 0.004247201 0.001350123 -0.000578349 0.001434226 -0.000612643 0.000405828 -0.001945496 0.000065856 -0.000086639 -0.001202967 0.001686118 -0.000948389 0.000829574 -0.000171315 0.001027536 0.001324954 -0.000957032 0.000835055 0.001875555 0.000051746 -0.000476299 0.000307714 -0.002226816 -0.001062296 -0.001433218 0.001721711 -0.002064978 -0.000695343 0.000212343 0.000815674 -0.000132997 -0.000094902 0.001249040 0.000455360 0.000792816 0.000429859 0.000091484 0.000709037 -0.000253562 -0.000046178 0.000126966 -0.001191970 0.001041450 -0.000205625 -0.001350921 0.000729928 0.000342816 0.000653181 -0.000905931 0.000199764 0.001019122 -0.000169481 -0.000515898 -0.001054379 -0.000670308 -0.000743533 0.015051202 0.004924889 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2045.41676489064 -2045.41679893799 -0.000034047354 -2045.41679893611 0.000000001877 -2045.41679933076 -0.000000394642 -2045.41679933849 -0.000000007737 -2045.41679934109 -0.000000002594 -2045.41679934114 -0.000000000048 -2045.41679934133 -0.000000000193 -2045.41679934151 -0.000000000185 -2045.41679934166 -0.000000000147 -2045.41679934 10 2.038553371161e+03 -1.018806797551e+04 3.403148637586e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414453558 LenY= 1413897788 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) PT756326.800S Wed Nov 6 16:53:20 2024 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 Cl Cl O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.429592 0.315811 0.005719 0.101064 -0.001215 0.227093 -0.031991 -0.174040 -0.538761 0.273004 -1.115371 -0.220762 0.768870 -0.701903 0.173349 -0.242918 0.126584 -0.330186 -1.083169 0.132347 0.081425 -0.478809 0.133085 -0.232059 -0.546933 -0.616306 0.838243 0.185160 0.256060 0.257678 0.199731 0.191344 0.167133 0.174648 0.170443 0.166238 0.173244 0.184296 0.241324 0.216090 0.179054 0.167714 0.182926 0.184623 0.410527 1.00000 -101.56730 -101.56488 -19.18454 -19.15934 -19.15612 -14.46556 -14.44085 -14.39985 -10.31912 -10.31738 -10.29386 -10.26461 -10.26077 -10.25338 -10.25069 -10.25019 -10.24259 -10.23287 -10.20944 -10.20092 -10.20086 -10.19961 -10.19773 -10.19758 -10.19752 -10.19262 -10.17067 -9.48220 -9.47943 -7.24677 -7.24392 -7.23716 -7.23650 -7.23434 -7.23399 -1.15998 -1.12206 -1.10339 -1.02310 -1.00268 -0.91964 -0.91275 -0.90596 -0.86022 -0.84982 -0.83530 -0.78707 -0.78242 -0.77780 -0.75798 -0.74527 -0.71569 -0.70902 -0.68451 -0.66437 -0.64517 -0.64436 -0.63944 -0.62702 -0.60949 -0.59617 -0.56435 -0.56344 -0.55466 -0.53937 -0.52927 -0.52453 -0.51151 -0.50788 -0.50655 -0.49745 -0.49669 -0.47053 -0.46812 -0.45804 -0.45266 -0.45052 -0.45002 -0.44270 -0.43920 -0.43197 -0.42766 -0.41637 -0.40711 -0.40460 -0.39895 -0.39707 -0.38640 -0.37814 -0.37517 -0.37309 -0.37083 -0.36584 -0.35505 -0.34218 -0.33903 -0.33481 -0.33014 -0.32860 -0.29829 -0.29583 -0.28329 -0.27135 -0.25999 -0.25396 -0.06431 -0.04620 -0.03682 -0.03484 -0.03402 -0.02977 -0.00967 -0.00551 -0.00375 0.00241 0.00865 0.01053 0.01513 0.02112 0.02214 0.02607 0.02974 0.03165 0.03375 0.03626 0.03921 0.04603 0.04916 0.05199 0.05361 0.05660 0.06053 0.06334 0.06516 0.06834 0.07002 0.07748 0.08007 0.08312 0.08496 0.08744 0.08817 0.09379 0.09551 0.09954 0.10068 0.10425 0.10519 0.10973 0.11115 0.11215 0.11657 0.11942 0.12107 0.12274 0.12729 0.12836 0.13026 0.13131 0.13413 0.13808 0.13945 0.14604 0.14673 0.14901 0.14991 0.15219 0.15543 0.15775 0.16140 0.16398 0.16653 0.17103 0.17270 0.17651 0.17878 0.18126 0.18332 0.18416 0.18518 0.18703 0.18977 0.19144 0.19363 0.19596 0.19715 0.19900 0.20188 0.20366 0.20552 0.20923 0.21143 0.21215 0.21558 0.21867 0.21995 0.22345 0.22517 0.22685 0.22923 0.23274 0.23382 0.23675 0.23760 0.24110 0.24434 0.24637 0.25007 0.25325 0.25736 0.25881 0.26030 0.26356 0.26657 0.26755 0.27217 0.27384 0.27938 0.28083 0.28416 0.28610 0.28752 0.29090 0.29379 0.29455 0.30214 0.30416 0.30880 0.31012 0.31132 0.31374 0.31677 0.32031 0.32358 0.32881 0.33509 0.33707 0.33992 0.34126 0.34906 0.35200 0.35577 0.35704 0.36448 0.36914 0.37725 0.38121 0.38415 0.38657 0.39211 0.39447 0.39816 0.40466 0.41115 0.41320 0.42108 0.43176 0.43742 0.44171 0.44274 0.44795 0.44972 0.45629 0.46056 0.46304 0.47128 0.47289 0.48094 0.48873 0.49758 0.50322 0.50940 0.51628 0.52358 0.52951 0.53148 0.53775 0.54236 0.54755 0.56095 0.56453 0.57019 0.57380 0.57464 0.57652 0.58217 0.58482 0.58967 0.59785 0.59961 0.60366 0.60917 0.61226 0.61944 0.62338 0.62673 0.63174 0.63672 0.63891 0.64404 0.65231 0.65310 0.65612 0.66573 0.67146 0.67465 0.67982 0.68413 0.68710 0.68882 0.69163 0.69320 0.69512 0.70551 0.71265 0.71336 0.71822 0.72436 0.72882 0.72929 0.73589 0.74099 0.74283 0.74881 0.75444 0.75960 0.76541 0.77246 0.77488 0.77892 0.79309 0.79702 0.80049 0.80889 0.81631 0.82599 0.83049 0.83262 0.83826 0.84419 0.85069 0.85178 0.85666 0.86043 0.86273 0.86471 0.86784 0.87551 0.87815 0.88526 0.88958 0.89654 0.90238 0.90660 0.91104 0.91279 0.91976 0.93231 0.93675 0.93881 0.94272 0.95127 0.96230 0.96922 0.97436 0.98100 0.98442 0.98763 0.99106 0.99627 0.99899 1.00419 1.01538 1.01977 1.02692 1.04206 1.04502 1.05499 1.05958 1.06927 1.07565 1.07695 1.09410 1.10029 1.10544 1.11772 1.12210 1.12805 1.13838 1.14017 1.15619 1.16794 1.17827 1.18847 1.19568 1.20449 1.21022 1.22246 1.23266 1.24317 1.25252 1.26686 1.27137 1.27978 1.28691 1.29322 1.29799 1.30636 1.32427 1.32868 1.33789 1.33972 1.35164 1.37224 1.38488 1.39684 1.40068 1.43100 1.43996 1.45328 1.45717 1.46591 1.46973 1.47596 1.49919 1.50415 1.51065 1.51227 1.52290 1.53155 1.53473 1.54876 1.55289 1.55698 1.56124 1.57223 1.58214 1.58877 1.59441 1.60369 1.60538 1.61136 1.61415 1.61589 1.62084 1.62365 1.62476 1.63578 1.64895 1.65091 1.65543 1.66922 1.67738 1.68634 1.69361 1.70186 1.70273 1.71212 1.71528 1.72229 1.72522 1.73620 1.74166 1.75159 1.75584 1.75905 1.76245 1.77782 1.78360 1.79624 1.80477 1.80991 1.82272 1.83460 1.84877 1.86389 1.87438 1.88653 1.88831 1.89245 1.89756 1.90554 1.91558 1.92108 1.93003 1.93258 1.94236 1.94816 1.95833 1.96256 1.96791 1.97925 1.98790 1.99865 2.00404 2.01154 2.02441 2.03000 2.03633 2.05907 2.06016 2.06695 2.07134 2.07305 2.08388 2.08852 2.11501 2.12361 2.12778 2.16224 2.16565 2.18139 2.18852 2.19267 2.20406 2.21661 2.22055 2.22928 2.24195 2.24531 2.26490 2.26779 2.28008 2.28852 2.30878 2.31177 2.31865 2.33005 2.34465 2.34875 2.36819 2.38301 2.39333 2.39881 2.41207 2.42558 2.42775 2.44654 2.46626 2.47466 2.48099 2.49211 2.51309 2.52386 2.52888 2.54100 2.54658 2.54930 2.57194 2.57843 2.58310 2.60801 2.61281 2.62205 2.62559 2.64035 2.64483 2.64901 2.66227 2.67697 2.67955 2.68194 2.68489 2.68811 2.71059 2.71370 2.71967 2.72327 2.73415 2.73490 2.75229 2.75949 2.76488 2.77023 2.77506 2.78665 2.79258 2.79806 2.80449 2.81144 2.81728 2.82661 2.83481 2.84998 2.85679 2.85981 2.86951 2.87850 2.88055 2.88288 2.89464 2.90833 2.91358 2.92307 2.93502 2.93978 2.95357 2.97588 2.98497 3.00062 3.03007 3.03430 3.05401 3.07007 3.08300 3.09352 3.10341 3.11132 3.11934 3.14198 3.14451 3.16629 3.18414 3.19171 3.20325 3.21678 3.23155 3.25145 3.29753 3.31082 3.33969 3.34753 3.38674 3.39866 3.41208 3.43231 3.43619 3.45617 3.45801 3.48906 3.51710 3.53819 3.56201 3.61510 3.62850 3.64584 3.66596 3.67674 3.74220 3.78367 3.79925 3.80150 3.80868 3.81494 3.82899 3.83328 3.85210 3.86408 3.95179 3.96885 3.97358 4.05732 4.09562 4.10076 4.12207 4.12366 4.13482 4.15023 4.16840 4.19376 4.22447 4.25187 4.32866 4.34004 4.53242 4.74108 4.82157 4.84430 4.87918 5.00365 5.13594 5.18353 5.27032 5.41892 5.43360 5.44066 5.51038 5.54775 5.75860 5.87709 9.77062 9.81848 23.54186 23.55152 23.74415 23.81803 23.85899 23.87772 23.89454 23.90112 23.90283 23.91533 23.94890 23.95071 23.97711 24.03372 24.03736 24.07747 24.08070 24.16204 24.16754 25.82599 25.93057 26.11530 26.35184 26.59182 26.75260 35.44697 35.49955 35.61563 49.97051 49.97537 49.99082 215.76209 215.82103 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 Cl Cl O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.481181 0.328456 -0.008723 0.082774 -0.031562 0.225666 -0.035018 -0.170636 -0.454333 0.250101 -1.104958 -0.219717 0.800680 -0.682188 0.241936 -0.192603 0.101099 -0.306688 -1.366789 0.106971 0.088334 -0.292315 -0.133698 -0.127663 -0.557640 -0.558486 0.786992 0.189815 0.256520 0.252744 0.203794 0.193491 0.169074 0.175522 0.171753 0.172372 0.174039 0.193633 0.247138 0.219982 0.172849 0.171731 0.187885 0.187546 0.408941 1.00000 9.20224281e+00 3.67737466e+00 -1.98022104e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 23.3898 9.3470 -5.0332 25.6862 -30.6929 -159.2904 -143.7719 48.6953 -32.3625 -0.7911 80.5589 -48.0387 -32.5202 48.6953 -32.3625 -0.7911 1185.0929 53.3145 -9.2145 108.9444 230.8923 -182.4645 58.3215 32.3498 -12.6300 -52.3216 -12660.2612 -2396.8194 -1186.3612 1673.8699 -1378.1933 230.5353 -44.6773 -34.1389 -7.6724 -3169.8493 -2702.4629 -578.1342 -225.4834 -109.1177 151.8692 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -2045.4167993 8.879E-9 8.153E-6 60.8149958,-35.1986027,-25.6163931,13.5972728,39.8127912,-6.8509637 C01 [X(C19H18Cl2N3O3)] -9.2679861 -1.6304729 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Gaussian 16 GINC-HAMILTON35 APULGAR Optimization difenoconazole_RR CONF94 octanol EM64L-G16RevC.01 129 C1[X(C19H18Cl2N3O3)] 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 0 389.12759999999975 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Optimization difenoconazole_RR CONF94 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 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 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "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 2 3 3 4 4 5 5 6 6 6 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 45 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7686 1.7659 1.4224 1.4581 1.4124 1.4356 1.3735 1.3943 1.3664 1.4601 1.3226 1.3038 1.3367 1.3673 1.0157 1.5387 1.5346 1.5281 1.5131 1.0944 1.0888 1.086 1.0888 1.0959 1.4041 1.397 1.0927 1.0927 1.0943 1.3875 1.3909 1.0813 1.3947 1.0822 1.3926 1.0817 1.0769 1.0775 1.3897 1.3897 1.393 1.0834 1.3932 1.0833 1.3918 1.0825 1.3918 1.0827 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 9 9 19 7 7 11 6 20 20 21 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 45 45 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 109.2039 105.453 118.9767 121.2069 111.2998 127.2756 104.6754 107.263 125.7385 126.9944 105.7876 107.4858 110.8557 109.4786 112.696 110.3185 102.4533 110.6671 106.8618 115.2215 110.255 110.792 110.5972 108.4841 107.3065 108.8841 111.8179 109.6889 102.9515 108.0601 110.2954 113.7415 111.557 109.9577 123.7357 119.5287 116.7273 110.8099 110.6962 109.5825 108.9341 108.6396 108.1111 122.0349 115.9782 121.9867 122.6455 118.4025 118.9512 119.4413 121.0752 119.4835 118.8611 120.1379 121.0007 115.5388 124.1275 120.3335 106.3074 126.5771 127.1156 110.452 125.569 123.9785 119.2349 119.2012 121.4999 119.384 119.8193 120.7968 119.3891 119.7943 120.8166 118.9903 120.4157 120.5939 118.9793 120.4348 120.5857 119.116 119.127 121.7568 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 45 45 20 20 45 45 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 20 20 21 21 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 6 39 7 40 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 -16.3915 -133.2883 106.0743 -6.6975 -130.0442 109.2409 34.3561 149.9002 -86.9275 -37.9053 -158.5371 81.2399 179.9241 -0.2228 -90.8127 92.0515 -175.5213 -0.5101 95.8879 -144.7586 -26.3182 -78.2681 41.0854 159.5258 0.4621 -179.5798 175.0987 -4.9432 0.3528 -179.4061 -0.2288 179.8134 179.0751 -0.8827 -0.0876 179.6759 -179.3802 0.3833 60.2197 -58.892 179.7426 -54.2362 -173.348 65.2866 -178.8044 62.0839 -59.2815 -169.2313 11.8539 -50.8772 130.208 71.8258 -107.089 26.7588 143.417 -91.5054 146.994 -96.3478 28.7298 -86.7025 29.9558 155.0334 60.7676 -60.2069 -179.3571 -54.8548 -175.8293 65.0205 179.1166 58.1421 -61.0082 0.0757 -179.7493 179.0185 -0.8065 179.5987 -0.7464 0.6091 -179.736 -179.3653 0.6188 0.4696 -179.5462 -0.0757 179.7156 -179.7288 0.0625 179.9611 0.102 -0.0233 -179.8823 179.8595 -0.2941 0.0701 179.9164 -177.2326 2.7356 -0.165 179.8033 177.2393 -2.7726 0.1706 -179.8412 -0.0235 179.8141 -179.9915 -0.1538 0.0124 -179.8651 -179.9757 0.1468 -179.9395 0.2082 0.2231 -179.6292 179.9451 -0.2026 -0.1776 179.6747 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00270 0.00293 0.00333 0.00393 0.00772 0.00852 0.00876 0.00980 0.01117 0.01393 0.01696 0.01741 0.01772 0.01782 0.01808 0.01874 0.02036 0.02172 0.02303 0.02458 0.02575 0.02608 0.02665 0.02707 0.02773 0.02888 0.02996 0.03054 0.03390 0.03592 0.03930 0.04203 0.04252 0.04466 0.04603 0.04759 0.05220 0.05277 0.05391 0.06018 0.06187 0.07083 0.08167 0.08691 0.09127 0.10248 0.10340 0.10522 0.10685 0.10907 0.11067 0.11280 0.11438 0.11554 0.11572 0.11776 0.12052 0.12243 0.12289 0.12477 0.14721 0.14896 0.15355 0.15444 0.16070 0.17397 0.17437 0.17857 0.18082 0.19113 0.19780 0.19852 0.20594 0.20743 0.21506 0.22054 0.22627 0.23336 0.23666 0.24432 0.24960 0.25020 0.25520 0.26717 0.28219 0.28810 0.29690 0.29808 0.30485 0.30577 0.31472 0.33013 0.33166 0.33452 0.33586 0.34014 0.34133 0.34371 0.34834 0.34956 0.35551 0.35931 0.35979 0.36162 0.36177 0.36253 0.36367 0.36454 0.36628 0.37260 0.37879 0.38038 0.38634 0.41063 0.41601 0.43106 0.43445 0.43945 0.45330 0.46481 0.46622 0.46725 0.46777 0.49055 0.51064 0.51465 0.52159 0.53042 0.62678 Angle between quadratic step and forces= 66.82 degrees. 1 2 0.00029311 0.00000005 0.00000002 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 3.34210 3.33703 2.68792 2.75533 2.66908 2.71297 2.59549 2.63493 2.58220 2.75916 2.49935 2.46378 2.52602 2.58381 1.91939 2.90772 2.89988 2.88765 2.85936 2.06809 2.05745 2.05231 2.05747 2.07095 2.65342 2.63986 2.06484 2.06491 2.06800 2.62203 2.62841 2.04338 2.63562 2.04512 2.63159 2.04404 2.03503 2.03626 2.62620 2.62620 2.63240 2.04726 2.63269 2.04718 2.63015 2.04572 2.63005 2.04592 1.90597 1.84050 2.07653 2.11546 1.94255 2.22138 1.82693 1.87209 2.19455 2.21647 1.84634 1.87598 1.93480 1.91076 1.96692 1.92542 1.78815 1.93151 1.86509 2.01099 1.92431 1.93368 1.93028 1.89340 1.87285 1.90039 1.95159 1.91443 1.79684 1.88600 1.92502 1.98516 1.94704 1.91912 2.15959 2.08617 2.03728 1.93400 1.93201 1.91257 1.90126 1.89612 1.88689 2.12991 2.02420 2.12907 2.14057 2.06651 2.07609 2.08464 2.11316 2.08538 2.07452 2.09680 2.11186 2.01653 2.16643 2.10022 1.85541 2.20919 2.21858 1.92775 2.19159 2.16383 2.08104 2.08045 2.12057 2.08364 2.09124 2.10830 2.08373 2.09080 2.10865 2.07677 2.10165 2.10476 2.07658 2.10198 2.10462 2.07897 2.07916 2.12506 -0.28609 -2.32632 1.85135 -0.11689 -2.26970 1.90661 0.59963 2.61625 -1.51717 -0.66157 -2.76699 1.41790 3.14027 -0.00389 -1.58498 1.60660 -3.06342 -0.00890 1.67356 -2.52651 -0.45934 -1.36604 0.71708 2.78425 0.00806 -3.13426 3.05605 -0.08628 0.00616 -3.13123 -0.00399 3.13834 3.12545 -0.01541 -0.00153 3.13594 -3.13077 0.00669 1.05103 -1.02786 3.13710 -0.94660 -3.02549 1.13947 -3.12073 1.08357 -1.03466 -2.95364 0.20689 -0.88797 2.27256 1.25360 -1.86906 0.46703 2.50310 -1.59707 2.56553 -1.68159 0.50143 -1.51324 0.52283 2.70584 1.06059 -1.05081 -3.13037 -0.95740 -3.06880 1.13482 3.12617 1.01477 -1.06479 0.00132 -3.13722 3.12446 -0.01408 3.13459 -0.01303 0.01063 -3.13698 -3.13052 0.01080 0.00820 -3.13367 -0.00132 3.13663 -3.13686 0.00109 3.14091 0.00178 -0.00041 -3.13954 3.13914 -0.00513 0.00122 3.14013 -3.09329 0.04775 -0.00288 3.13816 3.09341 -0.04839 0.00298 -3.13882 -0.00041 3.13835 -3.14144 -0.00268 0.00022 -3.13924 -3.14117 0.00256 -3.14054 0.00363 0.00389 -3.13512 3.14064 -0.00354 -0.00310 3.13592 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00000 -0.00002 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00003 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 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0.00036 -0.00009 -0.00005 -0.00017 -0.00016 0.00047 0.00035 0.00036 0.00010 -0.00003 -0.00038 -0.00051 0.00005 -0.00004 -0.00006 0.00007 -0.00040 -0.00027 0.00000 0.00009 0.00035 0.00044 -0.00023 -0.00014 -0.00009 -0.00022 -0.00013 -0.00009 -0.00022 -0.00013 -0.00009 -0.00023 -0.00028 -0.00022 -0.00027 -0.00025 -0.00030 0.00005 0.00009 0.00009 0.00001 0.00005 0.00005 0.00006 0.00010 0.00010 0.00007 0.00011 0.00009 0.00009 0.00013 0.00011 0.00008 0.00012 0.00011 0.00003 0.00003 0.00007 0.00008 -0.00009 0.00007 -0.00014 0.00002 0.00002 -0.00002 0.00001 -0.00002 0.00010 -0.00007 -0.00006 -0.00024 -0.00006 -0.00005 -0.00003 -0.00002 0.00001 -0.00000 0.00019 0.00018 -0.00001 0.00004 -0.00006 -0.00001 -0.00004 0.00001 0.00001 0.00006 0.00004 0.00010 -0.00001 0.00005 0.00006 0.00011 0.00001 0.00005 -0.00004 0.00002 -0.00010 -0.00003 -0.00001 -0.00008 -0.00005 -0.00012 3.34207 3.33703 2.68793 2.75536 2.66910 2.71300 2.59552 2.63496 2.58220 2.75909 2.49935 2.46376 2.52600 2.58382 1.91939 2.90766 2.89992 2.88762 2.85935 2.06810 2.05746 2.05230 2.05746 2.07095 2.65345 2.63985 2.06483 2.06491 2.06800 2.62202 2.62841 2.04338 2.63561 2.04512 2.63158 2.04404 2.03503 2.03626 2.62619 2.62621 2.63240 2.04725 2.63268 2.04718 2.63013 2.04572 2.63006 2.04592 1.90598 1.84052 2.07658 2.11551 1.94254 2.22129 1.82691 1.87207 2.19458 2.21647 1.84633 1.87602 1.93480 1.91075 1.96695 1.92537 1.78815 1.93148 1.86509 2.01099 1.92428 1.93374 1.93029 1.89337 1.87294 1.90030 1.95163 1.91442 1.79683 1.88602 1.92500 1.98521 1.94701 1.91911 2.15962 2.08615 2.03727 1.93395 1.93201 1.91262 1.90126 1.89614 1.88689 2.12991 2.02419 2.12908 2.14056 2.06652 2.07609 2.08463 2.11317 2.08539 2.07453 2.09678 2.11187 2.01656 2.16640 2.10023 1.85543 2.20918 2.21857 1.92778 2.19158 2.16381 2.08109 2.08041 2.12057 2.08364 2.09126 2.10829 2.08374 2.09081 2.10864 2.07678 2.10165 2.10475 2.07658 2.10197 2.10463 2.07896 2.07917 2.12505 -0.28600 -2.32624 1.85146 -0.11697 -2.26976 1.90650 0.59958 2.61624 -1.51724 -0.66158 -2.76706 1.41785 3.14025 -0.00392 -1.58498 1.60665 -3.06307 -0.00900 1.67351 -2.52669 -0.45950 -1.36557 0.71742 2.78461 0.00816 -3.13429 3.05567 -0.08678 0.00621 -3.13127 -0.00405 3.13841 3.12505 -0.01568 -0.00153 3.13603 -3.13043 0.00713 1.05081 -1.02800 3.13701 -0.94682 -3.02563 1.13938 -3.12095 1.08343 -1.03475 -2.95387 0.20661 -0.88820 2.27229 1.25335 -1.86935 0.46708 2.50319 -1.59698 2.56554 -1.68153 0.50148 -1.51318 0.52293 2.70595 1.06066 -1.05070 -3.13028 -0.95731 -3.06867 1.13494 3.12626 1.01489 -1.06468 0.00135 -3.13718 3.12454 -0.01400 3.13450 -0.01296 0.01049 -3.13696 -3.13050 0.01078 0.00821 -3.13370 -0.00122 3.13655 -3.13692 0.00085 3.14085 0.00173 -0.00043 -3.13956 3.13915 -0.00514 0.00141 3.14031 -3.09330 0.04779 -0.00294 3.13815 3.09337 -0.04838 0.00299 -3.13876 -0.00037 3.13845 -3.14145 -0.00263 0.00028 -3.13913 -3.14116 0.00262 -3.14058 0.00366 0.00380 -3.13515 3.14063 -0.00361 -0.00315 3.13579 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.001652 0.000293 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.575430e-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 2 3 3 4 4 5 5 6 6 6 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 45 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7686 1.7659 1.4224 1.4581 1.4124 1.4356 1.3735 1.3943 1.3664 1.4601 1.3226 1.3038 1.3367 1.3673 1.0157 1.5387 1.5346 1.5281 1.5131 1.0944 1.0888 1.086 1.0888 1.0959 1.4041 1.397 1.0927 1.0927 1.0943 1.3875 1.3909 1.0813 1.3947 1.0822 1.3926 1.0817 1.0769 1.0775 1.3897 1.3897 1.393 1.0834 1.3932 1.0833 1.3918 1.0825 1.3918 1.0827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 9 9 19 7 7 11 6 20 20 21 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 45 45 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 109.2039 105.453 118.9767 121.2069 111.2998 127.2756 104.6754 107.263 125.7385 126.9944 105.7876 107.4858 110.8557 109.4786 112.696 110.3185 102.4533 110.6671 106.8618 115.2215 110.255 110.792 110.5972 108.4841 107.3065 108.8841 111.8179 109.6889 102.9515 108.0601 110.2954 113.7415 111.557 109.9577 123.7357 119.5287 116.7273 110.8099 110.6962 109.5825 108.9341 108.6396 108.1111 122.0349 115.9782 121.9867 122.6455 118.4025 118.9512 119.4413 121.0752 119.4835 118.8611 120.1379 121.0007 115.5388 124.1275 120.3335 106.3074 126.5771 127.1156 110.452 125.569 123.9785 119.2349 119.2012 121.4999 119.384 119.8193 120.7968 119.3891 119.7943 120.8166 118.9903 120.4157 120.5939 118.9793 120.4348 120.5857 119.116 119.127 121.7568 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 45 45 20 20 45 45 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 20 20 21 21 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 6 39 7 40 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 -16.3915 -133.2883 106.0743 -6.6975 -130.0442 109.2409 34.3561 149.9002 -86.9275 -37.9053 -158.5371 81.2399 179.9241 -0.2228 -90.8127 92.0515 -175.5213 -0.5101 95.8879 -144.7586 -26.3182 -78.2681 41.0854 159.5258 0.4621 -179.5798 175.0987 -4.9432 0.3528 -179.4061 -0.2288 179.8134 179.0751 -0.8827 -0.0876 179.6759 -179.3802 0.3833 60.2197 -58.892 179.7426 -54.2362 -173.348 65.2866 -178.8044 62.0839 -59.2815 -169.2313 11.8539 -50.8772 130.208 71.8258 -107.089 26.7588 143.417 -91.5054 146.994 -96.3478 28.7298 -86.7025 29.9558 155.0334 60.7676 -60.2069 -179.3571 -54.8548 -175.8293 65.0205 179.1166 58.1421 -61.0082 0.0757 -179.7493 179.0185 -0.8065 179.5987 -0.7464 0.6091 -179.736 -179.3653 0.6188 0.4696 -179.5462 -0.0757 179.7156 -179.7288 0.0625 179.9611 0.102 -0.0233 -179.8823 179.8595 -0.2941 0.0701 179.9164 -177.2326 2.7356 -0.165 179.8033 177.2393 -2.7726 0.1706 -179.8412 -0.0235 179.8141 -179.9915 -0.1538 0.0124 -179.8651 -179.9757 0.1468 -179.9395 0.2082 0.2231 -179.6292 179.9451 -0.2026 -0.1776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 745 A 718 A 718 1150 745 105 105 2701.0053852689 45 45 45 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 -0.0523602943 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 10.713120 0.000000 4.598567 10.150330 0.000000 3.066687 11.187576 2.260816 0.000000 5.014078 5.908760 6.357889 6.412579 0.000000 4.473191 12.301127 2.831205 2.807310 7.850408 0.000000 4.559796 13.425762 3.908007 3.128841 8.640325 1.366440 0.000000 6.452794 13.953362 4.068891 4.301106 9.857734 2.128122 2.194338 0.000000 3.202253 10.247648 1.422385 1.412418 5.722170 2.465796 3.335658 4.260237 0.000000 5.161228 10.749923 1.458058 2.319364 7.071498 3.630417 4.381548 4.398608 2.348078 0.000000 3.438339 11.010065 2.388724 2.410789 6.419312 1.460083 2.463018 3.554424 1.538700 3.522914 0.000000 4.173184 11.025913 2.328491 1.435642 6.718024 3.834223 4.226406 4.895897 2.266397 1.528077 3.580409 0.000000 2.780979 8.941141 2.435610 2.454045 4.187746 3.815107 4.658583 5.739072 1.534551 3.322641 2.522351 3.067074 0.000000 6.193853 10.027747 2.443917 3.642333 7.098367 5.033532 5.877018 5.691130 3.508127 1.513108 4.784332 2.568075 4.017576 0.000000 1.768561 9.060139 3.759832 3.052375 3.621267 4.572777 5.140185 6.615924 2.592243 4.495054 3.241811 3.842694 1.404132 5.220606 0.000000 4.045878 7.714207 2.744394 3.589189 3.685226 4.740007 5.777773 6.508597 2.533655 3.644515 3.491896 3.795961 1.396952 3.838637 2.384830 0.000000 2.683800 8.069731 4.866069 4.376567 2.341656 5.891820 6.497997 7.951923 3.868519 5.587353 4.501226 4.976431 2.441490 6.053416 1.387519 2.768364 0.000000 4.546396 6.497930 4.127859 4.778372 2.443739 6.028743 7.024350 7.865858 3.835710 4.926561 4.691716 4.947406 2.445882 4.901482 2.780024 1.390895 2.417908 0.000000 3.996800 6.716481 5.008120 5.087825 1.373473 6.511838 7.325876 8.499857 4.350754 5.761802 5.097724 5.438929 2.816980 5.912821 2.402672 2.396608 1.394709 1.392579 0.000000 5.717540 12.648917 2.980923 3.638603 8.674705 1.322598 2.220222 1.336713 3.227897 3.654789 2.494044 4.297911 4.627871 4.909515 5.608982 5.287015 6.888812 6.629958 7.325559 0.000000 5.827319 14.362904 4.501360 4.020543 9.806434 2.114159 1.303777 1.367293 4.281086 4.771056 3.508449 4.836828 5.722939 6.212728 6.344979 6.730099 7.714238 8.042560 8.467601 2.177395 0.000000 6.310292 4.515338 6.955181 7.364018 1.394347 8.714516 9.629433 10.637516 6.563166 7.655840 7.303895 7.510067 5.065262 7.439567 4.785008 4.219772 3.628432 2.831055 2.384572 9.396127 10.732893 0.000000 7.067453 4.023290 7.395743 7.824430 2.401731 9.452480 10.363753 11.284005 7.151500 7.872696 8.102028 7.724430 5.708674 7.425143 5.532828 4.781960 4.451644 3.461505 3.233398 10.068025 11.416492 1.389726 0.000000 7.069594 4.023415 7.501224 8.144875 2.401315 9.109700 10.106874 11.013883 7.169682 8.375838 7.696474 8.396985 5.728080 8.181824 5.543521 4.800790 4.458577 3.476547 3.242673 9.724553 11.191191 1.389723 2.425057 0.000000 8.403832 2.728973 8.313495 8.980795 3.672837 10.496176 11.488017 12.249618 8.234602 8.780446 9.173209 8.792888 6.847725 8.162300 6.813625 5.769513 5.779018 4.482048 4.491032 11.002562 12.490281 2.402404 1.393008 2.799497 0.000000 8.405773 2.729081 8.407765 9.262151 3.672748 10.187777 11.256258 12.000603 8.250511 9.235506 8.816143 9.390860 6.864045 8.858057 6.822459 5.785241 5.784524 4.493797 4.497875 10.688330 12.284183 2.402594 2.799679 1.393157 2.431700 0.000000 8.978103 1.765882 8.764060 9.621516 4.142989 10.816365 11.881722 12.568400 8.714532 9.404485 9.477810 9.551843 7.339165 8.833531 7.354319 6.192748 6.320447 4.898301 4.983892 11.274183 12.877186 2.749457 2.399363 2.399313 1.391813 1.391762 0.000000 5.813288 11.736116 2.061387 2.795282 8.112212 3.465730 4.089426 3.693088 2.976760 1.094387 3.797186 2.165781 4.210797 2.159353 5.361073 4.617111 6.539834 5.943139 6.782660 3.201674 4.185181 8.708207 8.952017 9.377377 9.837976 10.227623 10.425149 0.000000 4.122207 10.504919 2.613983 3.337461 6.291357 2.079718 3.274123 3.935754 2.153466 3.982098 1.088758 4.334379 2.760343 5.037612 3.592926 3.352130 4.655943 4.474097 5.019987 2.707107 4.161519 7.037798 7.910797 7.248806 8.883413 8.297774 9.039830 4.285655 0.000000 2.758496 11.290663 3.347880 2.736995 6.309386 2.062708 2.544494 4.156788 2.188429 4.370103 1.086038 4.100774 2.780594 5.654911 3.002476 3.937382 4.230537 4.951276 5.063019 3.302328 3.781417 7.336698 8.225399 7.740333 9.377904 8.954391 9.686361 4.683274 1.778096 0.000000 4.731180 12.010471 3.240587 2.053199 7.661504 4.267893 4.363291 4.984719 3.188742 2.204561 4.303160 1.088765 4.087169 3.160223 4.712261 4.879246 5.856271 6.000339 6.415578 4.670158 4.795518 8.490216 8.647436 9.427154 9.725293 10.426615 10.544305 2.403067 5.157992 4.744063 0.000000 4.092466 10.289306 2.860582 2.086508 6.011987 4.706716 5.150365 5.943666 2.699795 2.183259 4.174111 1.095902 2.926832 2.664388 3.538741 3.482257 4.451654 4.414396 4.822948 5.247095 5.869092 6.774984 6.869137 7.772983 7.951390 8.746213 8.807350 3.053636 4.840329 4.594580 1.789116 0.000000 5.899088 9.046972 2.716611 3.797145 6.175136 5.479016 6.368149 6.450085 3.536194 2.158276 4.939338 2.800644 3.605049 1.092665 4.720688 3.197868 5.353387 4.062080 5.069629 5.541157 6.883217 6.454015 6.365947 7.255894 7.104000 7.913468 7.828355 3.069660 5.133304 5.715506 3.563907 2.481621 0.000000 6.942902 9.997219 2.710548 4.397421 7.565095 5.247550 6.224996 5.700788 4.015333 2.156883 5.083331 3.504174 4.561210 1.092703 5.874500 4.184148 6.676934 5.235862 6.399735 4.881734 6.440508 7.769625 7.779001 8.361474 8.382730 8.927324 8.923187 2.494295 5.140293 6.057883 4.092994 3.706435 1.778412 0.000000 6.810109 10.691660 3.386849 4.163376 7.854681 5.743975 6.420108 6.180358 4.337830 2.144070 5.635701 2.859441 4.891335 1.094340 5.980454 4.801592 6.805458 5.788993 6.716942 5.588269 6.645737 8.197648 8.050738 9.030177 8.768434 9.677868 9.541719 2.496549 6.000563 6.459589 3.102039 2.912043 1.776472 1.770601 0.000000 4.912547 7.837053 2.324684 3.823344 4.570346 4.678439 5.843035 6.198718 2.695157 3.233250 3.638078 3.813441 2.134883 3.216077 3.365851 1.081312 3.849670 2.135387 3.373517 4.953740 6.630259 4.873782 5.308787 5.331028 6.112218 6.131632 6.468452 4.138024 3.368962 4.331761 4.887945 3.645702 2.680469 3.331281 4.258454 0.000000 2.800438 8.445135 5.848477 5.083699 2.536957 6.615304 7.068706 8.699641 4.746165 6.515477 5.258359 5.748210 3.423593 7.028935 2.155595 3.850559 1.082231 3.393689 2.145276 7.703539 8.328924 3.929820 4.764759 4.766611 6.123029 6.124645 6.679257 7.442800 5.475561 4.803573 6.530113 5.199471 6.327971 7.704402 7.720769 4.931852 0.000000 5.628001 5.566050 4.715457 5.673435 2.728335 6.811854 7.893493 8.538265 4.681971 5.468663 5.529593 5.686732 3.417925 5.178811 3.861610 2.148330 3.403661 1.081661 2.158913 7.268541 8.842805 2.545221 2.998319 3.014444 3.755350 3.768332 4.067804 6.473353 5.183634 5.887054 6.741200 5.128980 4.281617 5.355842 6.056204 2.457425 4.293214 0.000000 6.227836 12.084079 2.802569 4.107211 8.557836 2.146262 3.259680 2.164195 3.419557 3.604351 2.865368 4.568275 4.673729 4.608344 5.818042 5.049735 6.999290 6.370121 7.232141 1.076890 3.226114 9.133687 9.774659 9.376871 10.603166 10.236624 10.802742 3.213608 2.721262 3.828228 5.074278 5.428538 5.231999 4.362831 5.375140 4.530353 7.900713 6.870442 0.000000 6.482690 15.394149 5.490512 4.788685 10.719500 3.164832 2.120214 2.162729 5.235613 5.604894 4.509708 5.546050 6.663588 7.037710 7.188329 7.727249 8.561581 9.029134 9.392132 3.210594 1.077540 11.692887 12.364223 12.186857 13.467356 13.304320 13.889841 4.945129 5.203358 4.654574 5.323630 6.584163 7.748408 7.302955 7.357160 7.656912 9.107135 9.855813 4.224715 0.000000 6.773852 4.887354 7.249704 7.464107 2.624570 9.364646 10.189837 11.171029 6.971772 7.551707 8.057809 7.257850 5.568214 7.087841 5.334719 4.780313 4.309822 3.593905 3.280039 10.016754 11.236624 2.145309 1.083361 3.400257 2.158582 3.882898 3.389708 8.644339 8.007912 8.169456 8.104331 6.317984 6.010453 7.565530 7.602646 5.352277 4.581541 3.335296 9.795542 12.140341 0.000000 6.777193 4.887758 7.437892 8.046126 2.623462 8.743258 9.722669 10.683477 7.003919 8.453170 7.321200 8.474429 5.602556 8.431197 5.353619 4.812760 4.321863 3.618711 3.295523 9.397497 10.828145 2.145006 3.400045 1.083318 3.882667 2.158889 3.389765 9.406481 6.811021 7.283555 9.516308 7.955019 7.584720 8.592494 9.345468 5.390408 4.584476 3.360163 9.081968 11.818585 4.283365 0.000000 9.106753 2.867840 8.855045 9.515396 4.551717 11.181825 12.160615 12.866605 8.858994 9.172225 9.905080 9.181717 7.526116 8.416542 7.536395 6.444677 6.550237 5.239121 5.307078 11.647144 13.126041 3.388031 2.153901 3.882016 1.082548 3.410481 2.154699 10.226089 9.665669 10.154515 10.058169 8.285877 7.344806 8.645205 8.912742 6.716037 6.890721 4.504769 11.235878 14.088323 2.495747 4.965205 0.000000 9.109940 2.867928 9.010756 9.980874 4.551759 10.665076 11.770777 12.444247 8.884892 9.930984 9.313650 10.175086 7.552183 9.580050 7.550474 6.469305 6.558883 5.256700 5.317324 11.117172 12.777092 3.388415 3.882304 2.154325 3.410534 1.082654 2.154654 10.880926 8.696094 9.453985 11.232126 9.598299 8.685748 9.560623 10.445221 6.746896 6.893431 4.523621 10.617178 13.811335 4.965543 2.496562 4.301326 0.000000 7.452914 14.588718 4.740964 5.168293 10.729848 3.111270 3.171254 1.015700 5.131083 4.940783 4.501543 5.589912 6.614725 6.096421 7.562259 7.283673 8.887608 8.652642 9.369446 2.098685 2.138334 11.448306 12.055921 11.797446 12.966930 12.726337 13.266941 4.093241 4.781166 5.152841 5.601541 6.653483 6.951146 5.980088 6.504463 6.865774 9.665918 9.257655 2.580052 2.582013 11.951487 11.486083 13.554681 13.144761 0.000000 C19H18Cl2N3O3(1+) 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 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,23.2/rA:45nClClOOONN2NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;s8;/rC:1.8935,-2.9706,.638;-7.7039,1.6204,-.6209;2.4255,1.5561,.0274;3.1809,-.2395,1.1749;-2.967,-1.8051,.2405;4.4882,.126,-1.2824;5.5259,-.6534,-.8548;6.2242,1.3497,-1.416;2.4132,.134,.0496;2.8591,2.0523,1.3281;3.1104,-.3545,-1.2322;2.9316,.7734,2.1612;.9755,-.399,.1104;1.9022,3.1047,1.8442;.6517,-1.7421,.3612;-.0923,.4734,-.1137;-.6623,-2.1859,.4031;-1.4195,.0585,-.0823;-1.6992,-1.28,.1812;4.9027,1.3368,-1.6163;6.576,.1134,-.9497;-4.0578,-.9621,.031;-4.6428,-.3261,1.1193;-4.5717,-.8246,-1.2529;-5.7682,.4708,.9214;-5.6969,-.029,-1.4573;-6.2784,.6097,-.366;3.8604,2.4719,1.1901;2.576,.0385,-2.0955;3.1442,-1.4387,-1.2851;3.7547,.7605,2.8738;1.9859,.5757,2.6785;.8988,2.6901,1.9673;1.8535,3.9528,1.1569;2.25,3.4726,2.8144;.1264,1.5132,-.3139;-.8953,-3.2233,.6048;-2.2152,.77,-.2573;4.2923,2.147,-1.9777;7.5853,-.1726,-.7035;-4.2214,-.4547,2.109;-4.095,-1.3351,-2.081;-6.2391,.9715,1.7577;-6.1127,.0882,-2.45;6.8434,2.1353,-1.5925; 0.3708739 0.0642653 0.0603557 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= 718 RedAO= T EigKep= 1.32D-06 NBF= 718 NBsUse= 715 1.00D-06 EigRej= 5.24D-07 NBFU= 715 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= 725 725 725 725 725 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -2045.41679934127 -2045.41679934 1 2.038553371181e+03 -1.018806797724e+04 3.403148639297e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414453558 LenY= 1413897788 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= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13999 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 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= 720000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 6.41D-14 1.00D-09 XBig12= 3.26D+02 5.64D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 6.41D-14 1.00D-09 XBig12= 5.64D+01 1.09D+00. 135 vectors produced by pass 2 Test12= 6.41D-14 1.00D-09 XBig12= 3.79D-01 5.16D-02. 135 vectors produced by pass 3 Test12= 6.41D-14 1.00D-09 XBig12= 1.53D-03 3.24D-03. 135 vectors produced by pass 4 Test12= 6.41D-14 1.00D-09 XBig12= 4.87D-06 2.03D-04. 128 vectors produced by pass 5 Test12= 6.41D-14 1.00D-09 XBig12= 1.13D-08 8.70D-06. 59 vectors produced by pass 6 Test12= 6.41D-14 1.00D-09 XBig12= 1.74D-11 2.94D-07. 3 vectors produced by pass 7 Test12= 6.41D-14 1.00D-09 XBig12= 2.41D-14 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 865 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 359.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 450.171 -38.849 342.657 14.190 -9.405 284.993 468.966 -45.978 405.739 18.579 -18.326 333.680 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT130758.600S Thu Nov 7 01:38:15 2024 -101.56730 -101.56488 -19.18454 -19.15934 -19.15612 -14.46556 -14.44085 -14.39985 -10.31912 -10.31738 -10.29386 -10.26461 -10.26077 -10.25338 -10.25069 -10.25019 -10.24259 -10.23287 -10.20944 -10.20092 -10.20086 -10.19961 -10.19773 -10.19758 -10.19752 -10.19262 -10.17067 -9.48220 -9.47943 -7.24677 -7.24392 -7.23716 -7.23650 -7.23434 -7.23399 -1.15998 -1.12206 -1.10339 -1.02310 -1.00268 -0.91964 -0.91275 -0.90596 -0.86022 -0.84982 -0.83530 -0.78707 -0.78242 -0.77780 -0.75798 -0.74527 -0.71569 -0.70902 -0.68451 -0.66437 -0.64517 -0.64436 -0.63944 -0.62702 -0.60949 -0.59617 -0.56435 -0.56344 -0.55466 -0.53937 -0.52927 -0.52453 -0.51151 -0.50788 -0.50655 -0.49745 -0.49669 -0.47053 -0.46812 -0.45804 -0.45266 -0.45052 -0.45002 -0.44270 -0.43920 -0.43197 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1.67738 1.68634 1.69361 1.70186 1.70273 1.71212 1.71528 1.72229 1.72522 1.73620 1.74166 1.75159 1.75584 1.75905 1.76245 1.77782 1.78360 1.79624 1.80477 1.80991 1.82272 1.83460 1.84877 1.86389 1.87438 1.88653 1.88831 1.89245 1.89756 1.90554 1.91558 1.92108 1.93003 1.93258 1.94236 1.94816 1.95833 1.96256 1.96791 1.97925 1.98790 1.99865 2.00404 2.01154 2.02441 2.03000 2.03633 2.05907 2.06016 2.06695 2.07134 2.07305 2.08388 2.08852 2.11501 2.12361 2.12778 2.16224 2.16565 2.18139 2.18852 2.19267 2.20406 2.21661 2.22055 2.22928 2.24195 2.24531 2.26490 2.26779 2.28008 2.28852 2.30878 2.31177 2.31865 2.33005 2.34465 2.34875 2.36819 2.38301 2.39333 2.39881 2.41207 2.42558 2.42775 2.44654 2.46626 2.47466 2.48099 2.49211 2.51309 2.52386 2.52888 2.54100 2.54658 2.54930 2.57194 2.57843 2.58310 2.60801 2.61281 2.62205 2.62559 2.64035 2.64483 2.64901 2.66227 2.67697 2.67955 2.68194 2.68489 2.68811 2.71059 2.71370 2.71967 2.72327 2.73415 2.73490 2.75229 2.75949 2.76488 2.77023 2.77506 2.78665 2.79258 2.79806 2.80449 2.81144 2.81728 2.82661 2.83481 2.84998 2.85679 2.85981 2.86951 2.87850 2.88055 2.88288 2.89464 2.90833 2.91358 2.92307 2.93502 2.93978 2.95357 2.97588 2.98497 3.00062 3.03007 3.03430 3.05401 3.07007 3.08300 3.09352 3.10341 3.11132 3.11934 3.14198 3.14451 3.16629 3.18414 3.19171 3.20325 3.21678 3.23155 3.25145 3.29753 3.31082 3.33969 3.34753 3.38674 3.39866 3.41208 3.43231 3.43619 3.45617 3.45801 3.48906 3.51710 3.53819 3.56201 3.61510 3.62850 3.64584 3.66596 3.67674 3.74220 3.78367 3.79925 3.80150 3.80868 3.81494 3.82899 3.83328 3.85210 3.86408 3.95179 3.96885 3.97358 4.05732 4.09562 4.10076 4.12207 4.12366 4.13482 4.15023 4.16840 4.19376 4.22447 4.25187 4.32866 4.34004 4.53242 4.74108 4.82157 4.84430 4.87918 5.00365 5.13594 5.18353 5.27032 5.41892 5.43360 5.44066 5.51038 5.54775 5.75860 5.87709 9.77062 9.81848 23.54186 23.55152 23.74415 23.81803 23.85899 23.87772 23.89454 23.90112 23.90283 23.91533 23.94890 23.95071 23.97711 24.03372 24.03736 24.07747 24.08070 24.16204 24.16754 25.82599 25.93057 26.11530 26.35184 26.59182 26.75260 35.44697 35.49955 35.61563 49.97051 49.97537 49.99082 215.76209 215.82103 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 Cl Cl O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.481181 0.328456 -0.008723 0.082774 -0.031562 0.225666 -0.035018 -0.170636 -0.454333 0.250101 -1.104958 -0.219717 0.800680 -0.682188 0.241936 -0.192603 0.101099 -0.306688 -1.366789 0.106971 0.088334 -0.292315 -0.133698 -0.127663 -0.557640 -0.558486 0.786992 0.189815 0.256520 0.252744 0.203794 0.193491 0.169074 0.175522 0.171753 0.172372 0.174039 0.193633 0.247138 0.219982 0.172849 0.171731 0.187885 0.187546 0.408941 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl O O O N N N C C C C C C C C C C C C C C C C C C C 0.481181 0.328456 -0.008723 0.082774 -0.031562 0.225666 -0.035018 0.238305 -0.454333 0.439916 -0.595694 0.177568 0.800680 -0.165840 0.241936 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Gaussian 16 7-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C19H18Cl2N3O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction difenoconazole_RR CONF94 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 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 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 745 A 718 A 718 1150 745 105 105 2701.0053852689 45 45 45 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 -0.0523602943 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.713120 0.000000 4.598567 10.150330 0.000000 3.066687 11.187576 2.260816 0.000000 5.014078 5.908760 6.357889 6.412579 0.000000 4.473191 12.301127 2.831205 2.807310 7.850408 0.000000 4.559796 13.425762 3.908007 3.128841 8.640325 1.366440 0.000000 6.452794 13.953362 4.068891 4.301106 9.857734 2.128122 2.194338 0.000000 3.202253 10.247648 1.422385 1.412418 5.722170 2.465796 3.335658 4.260237 0.000000 5.161228 10.749923 1.458058 2.319364 7.071498 3.630417 4.381548 4.398608 2.348078 0.000000 3.438339 11.010065 2.388724 2.410789 6.419312 1.460083 2.463018 3.554424 1.538700 3.522914 0.000000 4.173184 11.025913 2.328491 1.435642 6.718024 3.834223 4.226406 4.895897 2.266397 1.528077 3.580409 0.000000 2.780979 8.941141 2.435610 2.454045 4.187746 3.815107 4.658583 5.739072 1.534551 3.322641 2.522351 3.067074 0.000000 6.193853 10.027747 2.443917 3.642333 7.098367 5.033532 5.877018 5.691130 3.508127 1.513108 4.784332 2.568075 4.017576 0.000000 1.768561 9.060139 3.759832 3.052375 3.621267 4.572777 5.140185 6.615924 2.592243 4.495054 3.241811 3.842694 1.404132 5.220606 0.000000 4.045878 7.714207 2.744394 3.589189 3.685226 4.740007 5.777773 6.508597 2.533655 3.644515 3.491896 3.795961 1.396952 3.838637 2.384830 0.000000 2.683800 8.069731 4.866069 4.376567 2.341656 5.891820 6.497997 7.951923 3.868519 5.587353 4.501226 4.976431 2.441490 6.053416 1.387519 2.768364 0.000000 4.546396 6.497930 4.127859 4.778372 2.443739 6.028743 7.024350 7.865858 3.835710 4.926561 4.691716 4.947406 2.445882 4.901482 2.780024 1.390895 2.417908 0.000000 3.996800 6.716481 5.008120 5.087825 1.373473 6.511838 7.325876 8.499857 4.350754 5.761802 5.097724 5.438929 2.816980 5.912821 2.402672 2.396608 1.394709 1.392579 0.000000 5.717540 12.648917 2.980923 3.638603 8.674705 1.322598 2.220222 1.336713 3.227897 3.654789 2.494044 4.297911 4.627871 4.909515 5.608982 5.287015 6.888812 6.629958 7.325559 0.000000 5.827319 14.362904 4.501360 4.020543 9.806434 2.114159 1.303777 1.367293 4.281086 4.771056 3.508449 4.836828 5.722939 6.212728 6.344979 6.730099 7.714238 8.042560 8.467601 2.177395 0.000000 6.310292 4.515338 6.955181 7.364018 1.394347 8.714516 9.629433 10.637516 6.563166 7.655840 7.303895 7.510067 5.065262 7.439567 4.785008 4.219772 3.628432 2.831055 2.384572 9.396127 10.732893 0.000000 7.067453 4.023290 7.395743 7.824430 2.401731 9.452480 10.363753 11.284005 7.151500 7.872696 8.102028 7.724430 5.708674 7.425143 5.532828 4.781960 4.451644 3.461505 3.233398 10.068025 11.416492 1.389726 0.000000 7.069594 4.023415 7.501224 8.144875 2.401315 9.109700 10.106874 11.013883 7.169682 8.375838 7.696474 8.396985 5.728080 8.181824 5.543521 4.800790 4.458577 3.476547 3.242673 9.724553 11.191191 1.389723 2.425057 0.000000 8.403832 2.728973 8.313495 8.980795 3.672837 10.496176 11.488017 12.249618 8.234602 8.780446 9.173209 8.792888 6.847725 8.162300 6.813625 5.769513 5.779018 4.482048 4.491032 11.002562 12.490281 2.402404 1.393008 2.799497 0.000000 8.405773 2.729081 8.407765 9.262151 3.672748 10.187777 11.256258 12.000603 8.250511 9.235506 8.816143 9.390860 6.864045 8.858057 6.822459 5.785241 5.784524 4.493797 4.497875 10.688330 12.284183 2.402594 2.799679 1.393157 2.431700 0.000000 8.978103 1.765882 8.764060 9.621516 4.142989 10.816365 11.881722 12.568400 8.714532 9.404485 9.477810 9.551843 7.339165 8.833531 7.354319 6.192748 6.320447 4.898301 4.983892 11.274183 12.877186 2.749457 2.399363 2.399313 1.391813 1.391762 0.000000 5.813288 11.736116 2.061387 2.795282 8.112212 3.465730 4.089426 3.693088 2.976760 1.094387 3.797186 2.165781 4.210797 2.159353 5.361073 4.617111 6.539834 5.943139 6.782660 3.201674 4.185181 8.708207 8.952017 9.377377 9.837976 10.227623 10.425149 0.000000 4.122207 10.504919 2.613983 3.337461 6.291357 2.079718 3.274123 3.935754 2.153466 3.982098 1.088758 4.334379 2.760343 5.037612 3.592926 3.352130 4.655943 4.474097 5.019987 2.707107 4.161519 7.037798 7.910797 7.248806 8.883413 8.297774 9.039830 4.285655 0.000000 2.758496 11.290663 3.347880 2.736995 6.309386 2.062708 2.544494 4.156788 2.188429 4.370103 1.086038 4.100774 2.780594 5.654911 3.002476 3.937382 4.230537 4.951276 5.063019 3.302328 3.781417 7.336698 8.225399 7.740333 9.377904 8.954391 9.686361 4.683274 1.778096 0.000000 4.731180 12.010471 3.240587 2.053199 7.661504 4.267893 4.363291 4.984719 3.188742 2.204561 4.303160 1.088765 4.087169 3.160223 4.712261 4.879246 5.856271 6.000339 6.415578 4.670158 4.795518 8.490216 8.647436 9.427154 9.725293 10.426615 10.544305 2.403067 5.157992 4.744063 0.000000 4.092466 10.289306 2.860582 2.086508 6.011987 4.706716 5.150365 5.943666 2.699795 2.183259 4.174111 1.095902 2.926832 2.664388 3.538741 3.482257 4.451654 4.414396 4.822948 5.247095 5.869092 6.774984 6.869137 7.772983 7.951390 8.746213 8.807350 3.053636 4.840329 4.594580 1.789116 0.000000 5.899088 9.046972 2.716611 3.797145 6.175136 5.479016 6.368149 6.450085 3.536194 2.158276 4.939338 2.800644 3.605049 1.092665 4.720688 3.197868 5.353387 4.062080 5.069629 5.541157 6.883217 6.454015 6.365947 7.255894 7.104000 7.913468 7.828355 3.069660 5.133304 5.715506 3.563907 2.481621 0.000000 6.942902 9.997219 2.710548 4.397421 7.565095 5.247550 6.224996 5.700788 4.015333 2.156883 5.083331 3.504174 4.561210 1.092703 5.874500 4.184148 6.676934 5.235862 6.399735 4.881734 6.440508 7.769625 7.779001 8.361474 8.382730 8.927324 8.923187 2.494295 5.140293 6.057883 4.092994 3.706435 1.778412 0.000000 6.810109 10.691660 3.386849 4.163376 7.854681 5.743975 6.420108 6.180358 4.337830 2.144070 5.635701 2.859441 4.891335 1.094340 5.980454 4.801592 6.805458 5.788993 6.716942 5.588269 6.645737 8.197648 8.050738 9.030177 8.768434 9.677868 9.541719 2.496549 6.000563 6.459589 3.102039 2.912043 1.776472 1.770601 0.000000 4.912547 7.837053 2.324684 3.823344 4.570346 4.678439 5.843035 6.198718 2.695157 3.233250 3.638078 3.813441 2.134883 3.216077 3.365851 1.081312 3.849670 2.135387 3.373517 4.953740 6.630259 4.873782 5.308787 5.331028 6.112218 6.131632 6.468452 4.138024 3.368962 4.331761 4.887945 3.645702 2.680469 3.331281 4.258454 0.000000 2.800438 8.445135 5.848477 5.083699 2.536957 6.615304 7.068706 8.699641 4.746165 6.515477 5.258359 5.748210 3.423593 7.028935 2.155595 3.850559 1.082231 3.393689 2.145276 7.703539 8.328924 3.929820 4.764759 4.766611 6.123029 6.124645 6.679257 7.442800 5.475561 4.803573 6.530113 5.199471 6.327971 7.704402 7.720769 4.931852 0.000000 5.628001 5.566050 4.715457 5.673435 2.728335 6.811854 7.893493 8.538265 4.681971 5.468663 5.529593 5.686732 3.417925 5.178811 3.861610 2.148330 3.403661 1.081661 2.158913 7.268541 8.842805 2.545221 2.998319 3.014444 3.755350 3.768332 4.067804 6.473353 5.183634 5.887054 6.741200 5.128980 4.281617 5.355842 6.056204 2.457425 4.293214 0.000000 6.227836 12.084079 2.802569 4.107211 8.557836 2.146262 3.259680 2.164195 3.419557 3.604351 2.865368 4.568275 4.673729 4.608344 5.818042 5.049735 6.999290 6.370121 7.232141 1.076890 3.226114 9.133687 9.774659 9.376871 10.603166 10.236624 10.802742 3.213608 2.721262 3.828228 5.074278 5.428538 5.231999 4.362831 5.375140 4.530353 7.900713 6.870442 0.000000 6.482690 15.394149 5.490512 4.788685 10.719500 3.164832 2.120214 2.162729 5.235613 5.604894 4.509708 5.546050 6.663588 7.037710 7.188329 7.727249 8.561581 9.029134 9.392132 3.210594 1.077540 11.692887 12.364223 12.186857 13.467356 13.304320 13.889841 4.945129 5.203358 4.654574 5.323630 6.584163 7.748408 7.302955 7.357160 7.656912 9.107135 9.855813 4.224715 0.000000 6.773852 4.887354 7.249704 7.464107 2.624570 9.364646 10.189837 11.171029 6.971772 7.551707 8.057809 7.257850 5.568214 7.087841 5.334719 4.780313 4.309822 3.593905 3.280039 10.016754 11.236624 2.145309 1.083361 3.400257 2.158582 3.882898 3.389708 8.644339 8.007912 8.169456 8.104331 6.317984 6.010453 7.565530 7.602646 5.352277 4.581541 3.335296 9.795542 12.140341 0.000000 6.777193 4.887758 7.437892 8.046126 2.623462 8.743258 9.722669 10.683477 7.003919 8.453170 7.321200 8.474429 5.602556 8.431197 5.353619 4.812760 4.321863 3.618711 3.295523 9.397497 10.828145 2.145006 3.400045 1.083318 3.882667 2.158889 3.389765 9.406481 6.811021 7.283555 9.516308 7.955019 7.584720 8.592494 9.345468 5.390408 4.584476 3.360163 9.081968 11.818585 4.283365 0.000000 9.106753 2.867840 8.855045 9.515396 4.551717 11.181825 12.160615 12.866605 8.858994 9.172225 9.905080 9.181717 7.526116 8.416542 7.536395 6.444677 6.550237 5.239121 5.307078 11.647144 13.126041 3.388031 2.153901 3.882016 1.082548 3.410481 2.154699 10.226089 9.665669 10.154515 10.058169 8.285877 7.344806 8.645205 8.912742 6.716037 6.890721 4.504769 11.235878 14.088323 2.495747 4.965205 0.000000 9.109940 2.867928 9.010756 9.980874 4.551759 10.665076 11.770777 12.444247 8.884892 9.930984 9.313650 10.175086 7.552183 9.580050 7.550474 6.469305 6.558883 5.256700 5.317324 11.117172 12.777092 3.388415 3.882304 2.154325 3.410534 1.082654 2.154654 10.880926 8.696094 9.453985 11.232126 9.598299 8.685748 9.560623 10.445221 6.746896 6.893431 4.523621 10.617178 13.811335 4.965543 2.496562 4.301326 0.000000 7.452914 14.588718 4.740964 5.168293 10.729848 3.111270 3.171254 1.015700 5.131083 4.940783 4.501543 5.589912 6.614725 6.096421 7.562259 7.283673 8.887608 8.652642 9.369446 2.098685 2.138334 11.448306 12.055921 11.797446 12.966930 12.726337 13.266941 4.093241 4.781166 5.152841 5.601541 6.653483 6.951146 5.980088 6.504463 6.865774 9.665918 9.257655 2.580052 2.582013 11.951487 11.486083 13.554681 13.144761 0.000000 C19H18Cl2N3O3(1+) 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 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,23.2/rA:45nClClOOONN2NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;s8;/rC:1.8935,-2.9706,.638;-7.7039,1.6204,-.6209;2.4255,1.5561,.0274;3.1809,-.2395,1.1749;-2.967,-1.8051,.2405;4.4882,.126,-1.2824;5.5259,-.6534,-.8548;6.2242,1.3497,-1.416;2.4132,.134,.0496;2.8591,2.0523,1.3281;3.1104,-.3545,-1.2322;2.9316,.7734,2.1612;.9755,-.399,.1104;1.9022,3.1047,1.8442;.6517,-1.7421,.3612;-.0923,.4734,-.1137;-.6623,-2.1859,.4031;-1.4195,.0585,-.0823;-1.6992,-1.28,.1812;4.9027,1.3368,-1.6163;6.576,.1134,-.9497;-4.0578,-.9621,.031;-4.6428,-.3261,1.1193;-4.5717,-.8246,-1.2529;-5.7682,.4708,.9214;-5.6969,-.029,-1.4573;-6.2784,.6097,-.366;3.8604,2.4719,1.1901;2.576,.0385,-2.0955;3.1442,-1.4387,-1.2851;3.7547,.7605,2.8738;1.9859,.5757,2.6785;.8988,2.6901,1.9673;1.8535,3.9528,1.1569;2.25,3.4726,2.8144;.1264,1.5132,-.3139;-.8953,-3.2233,.6048;-2.2152,.77,-.2573;4.2923,2.147,-1.9777;7.5853,-.1726,-.7035;-4.2214,-.4547,2.109;-4.095,-1.3351,-2.081;-6.2391,.9715,1.7577;-6.1127,.0882,-2.45;6.8434,2.1353,-1.5925; 0.3708739 0.0642653 0.0603557 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= 718 RedAO= T EigKep= 1.32D-06 NBF= 718 NBsUse= 715 1.00D-06 EigRej= 5.24D-07 NBFU= 715 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= 725 725 725 725 725 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -2045.41679934140 -2045.41679934127 0.000000000134 -2045.41679934 2 2.038553371142e+03 -1.018806797703e+04 3.403148639124e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414453558 LenY= 1413897788 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. PT1808.700S Thu Nov 7 01:44:51 2024 -101.56730 -101.56488 -19.18454 -19.15934 -19.15612 -14.46556 -14.44085 -14.39985 -10.31912 -10.31738 -10.29386 -10.26461 -10.26077 -10.25338 -10.25069 -10.25019 -10.24259 -10.23287 -10.20944 -10.20092 -10.20086 -10.19961 -10.19773 -10.19758 -10.19752 -10.19262 -10.17067 -9.48220 -9.47943 -7.24677 -7.24392 -7.23716 -7.23650 -7.23434 -7.23399 -1.15998 -1.12206 -1.10339 -1.02310 -1.00268 -0.91964 -0.91275 -0.90596 -0.86022 -0.84982 -0.83530 -0.78707 -0.78242 -0.77780 -0.75798 -0.74527 -0.71569 -0.70902 -0.68451 -0.66437 -0.64517 -0.64436 -0.63944 -0.62702 -0.60949 -0.59617 -0.56435 -0.56344 -0.55466 -0.53937 -0.52927 -0.52453 -0.51151 -0.50788 -0.50655 -0.49745 -0.49669 -0.47053 -0.46812 -0.45804 -0.45266 -0.45052 -0.45002 -0.44270 -0.43920 -0.43197 -0.42766 -0.41637 -0.40711 -0.40460 -0.39895 -0.39707 -0.38640 -0.37814 -0.37517 -0.37309 -0.37083 -0.36584 -0.35505 -0.34218 -0.33903 -0.33481 -0.33014 -0.32860 -0.29829 -0.29583 -0.28329 -0.27135 -0.25999 -0.25396 -0.06431 -0.04620 -0.03682 -0.03484 -0.03402 -0.02977 -0.00967 -0.00551 -0.00375 0.00241 0.00865 0.01053 0.01513 0.02112 0.02214 0.02607 0.02974 0.03165 0.03375 0.03626 0.03921 0.04603 0.04916 0.05199 0.05361 0.05660 0.06053 0.06334 0.06516 0.06834 0.07002 0.07748 0.08007 0.08312 0.08496 0.08744 0.08817 0.09379 0.09551 0.09954 0.10068 0.10425 0.10519 0.10973 0.11115 0.11215 0.11657 0.11942 0.12107 0.12274 0.12729 0.12836 0.13026 0.13131 0.13413 0.13808 0.13945 0.14604 0.14673 0.14901 0.14991 0.15219 0.15543 0.15775 0.16140 0.16398 0.16653 0.17103 0.17270 0.17651 0.17878 0.18126 0.18332 0.18416 0.18518 0.18703 0.18977 0.19144 0.19363 0.19596 0.19715 0.19900 0.20188 0.20366 0.20552 0.20923 0.21143 0.21215 0.21558 0.21867 0.21995 0.22345 0.22517 0.22685 0.22923 0.23274 0.23382 0.23675 0.23760 0.24110 0.24434 0.24637 0.25007 0.25325 0.25736 0.25881 0.26030 0.26356 0.26657 0.26755 0.27217 0.27384 0.27938 0.28083 0.28416 0.28610 0.28752 0.29090 0.29379 0.29455 0.30214 0.30416 0.30880 0.31012 0.31132 0.31374 0.31677 0.32031 0.32358 0.32881 0.33509 0.33707 0.33992 0.34126 0.34906 0.35200 0.35577 0.35704 0.36448 0.36914 0.37725 0.38121 0.38415 0.38657 0.39211 0.39447 0.39816 0.40466 0.41115 0.41320 0.42108 0.43176 0.43742 0.44171 0.44274 0.44795 0.44972 0.45629 0.46056 0.46304 0.47128 0.47289 0.48094 0.48873 0.49758 0.50322 0.50940 0.51628 0.52358 0.52951 0.53148 0.53775 0.54236 0.54755 0.56095 0.56453 0.57019 0.57380 0.57464 0.57652 0.58217 0.58482 0.58967 0.59785 0.59961 0.60366 0.60917 0.61226 0.61944 0.62338 0.62673 0.63174 0.63672 0.63891 0.64404 0.65231 0.65310 0.65612 0.66573 0.67146 0.67465 0.67982 0.68413 0.68710 0.68882 0.69163 0.69320 0.69512 0.70551 0.71265 0.71336 0.71822 0.72436 0.72882 0.72929 0.73589 0.74099 0.74283 0.74881 0.75444 0.75960 0.76541 0.77246 0.77488 0.77892 0.79309 0.79702 0.80049 0.80889 0.81631 0.82599 0.83049 0.83262 0.83826 0.84419 0.85069 0.85178 0.85666 0.86043 0.86273 0.86471 0.86784 0.87551 0.87815 0.88526 0.88958 0.89654 0.90238 0.90660 0.91104 0.91279 0.91976 0.93231 0.93675 0.93881 0.94272 0.95127 0.96230 0.96922 0.97436 0.98100 0.98442 0.98763 0.99106 0.99627 0.99899 1.00419 1.01538 1.01977 1.02692 1.04206 1.04502 1.05499 1.05958 1.06927 1.07565 1.07695 1.09410 1.10029 1.10544 1.11772 1.12210 1.12805 1.13838 1.14017 1.15619 1.16794 1.17827 1.18847 1.19568 1.20449 1.21022 1.22246 1.23266 1.24317 1.25252 1.26686 1.27137 1.27978 1.28691 1.29322 1.29799 1.30636 1.32427 1.32868 1.33789 1.33972 1.35164 1.37224 1.38488 1.39684 1.40068 1.43100 1.43996 1.45328 1.45717 1.46591 1.46973 1.47596 1.49919 1.50415 1.51065 1.51227 1.52290 1.53155 1.53473 1.54876 1.55289 1.55698 1.56124 1.57223 1.58214 1.58877 1.59441 1.60369 1.60538 1.61136 1.61415 1.61589 1.62084 1.62365 1.62476 1.63578 1.64895 1.65091 1.65543 1.66922 1.67738 1.68634 1.69361 1.70186 1.70273 1.71212 1.71528 1.72229 1.72522 1.73620 1.74166 1.75159 1.75584 1.75905 1.76245 1.77782 1.78360 1.79624 1.80477 1.80991 1.82272 1.83460 1.84877 1.86389 1.87438 1.88653 1.88831 1.89245 1.89756 1.90554 1.91558 1.92108 1.93003 1.93258 1.94236 1.94816 1.95833 1.96256 1.96791 1.97925 1.98790 1.99865 2.00404 2.01154 2.02441 2.03000 2.03633 2.05907 2.06016 2.06695 2.07134 2.07305 2.08388 2.08852 2.11501 2.12361 2.12778 2.16224 2.16565 2.18139 2.18852 2.19267 2.20406 2.21661 2.22055 2.22928 2.24195 2.24531 2.26490 2.26779 2.28008 2.28852 2.30878 2.31177 2.31865 2.33005 2.34465 2.34875 2.36819 2.38301 2.39333 2.39881 2.41207 2.42558 2.42775 2.44654 2.46626 2.47466 2.48099 2.49211 2.51309 2.52386 2.52888 2.54100 2.54658 2.54930 2.57194 2.57843 2.58310 2.60801 2.61281 2.62205 2.62559 2.64035 2.64483 2.64901 2.66227 2.67697 2.67955 2.68194 2.68489 2.68811 2.71059 2.71370 2.71967 2.72327 2.73415 2.73490 2.75229 2.75949 2.76488 2.77023 2.77506 2.78665 2.79258 2.79806 2.80449 2.81144 2.81728 2.82661 2.83481 2.84998 2.85679 2.85981 2.86951 2.87850 2.88055 2.88288 2.89464 2.90833 2.91358 2.92307 2.93502 2.93978 2.95357 2.97588 2.98497 3.00062 3.03007 3.03430 3.05401 3.07007 3.08300 3.09352 3.10341 3.11132 3.11934 3.14198 3.14451 3.16629 3.18414 3.19171 3.20325 3.21678 3.23155 3.25145 3.29753 3.31082 3.33969 3.34753 3.38674 3.39866 3.41208 3.43231 3.43619 3.45617 3.45801 3.48906 3.51710 3.53819 3.56201 3.61510 3.62850 3.64584 3.66596 3.67674 3.74220 3.78367 3.79925 3.80150 3.80868 3.81494 3.82899 3.83328 3.85210 3.86408 3.95179 3.96885 3.97358 4.05732 4.09562 4.10076 4.12207 4.12366 4.13482 4.15023 4.16840 4.19376 4.22447 4.25187 4.32866 4.34004 4.53242 4.74108 4.82157 4.84430 4.87918 5.00365 5.13594 5.18353 5.27032 5.41892 5.43360 5.44066 5.51038 5.54775 5.75860 5.87709 9.77062 9.81848 23.54186 23.55152 23.74415 23.81803 23.85899 23.87772 23.89454 23.90112 23.90283 23.91533 23.94890 23.95071 23.97711 24.03372 24.03736 24.07747 24.08070 24.16204 24.16754 25.82599 25.93057 26.11530 26.35184 26.59182 26.75260 35.44697 35.49955 35.61563 49.97051 49.97537 49.99082 215.76209 215.82103 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 Cl Cl O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.481181 0.328456 -0.008723 0.082774 -0.031562 0.225666 -0.035018 -0.170636 -0.454333 0.250101 -1.104958 -0.219717 0.800680 -0.682188 0.241936 -0.192603 0.101099 -0.306688 -1.366789 0.106971 0.088334 -0.292315 -0.133698 -0.127663 -0.557640 -0.558486 0.786992 0.189815 0.256520 0.252744 0.203794 0.193491 0.169074 0.175522 0.171753 0.172372 0.174039 0.193633 0.247138 0.219982 0.172849 0.171731 0.187885 0.187546 0.408941 1.00000 23.3898 9.3470 -5.0332 25.6862 -30.6929 -159.2904 -143.7719 48.6953 -32.3625 -0.7911 80.5589 -48.0387 -32.5202 48.6953 -32.3625 -0.7911 1185.0929 53.3145 -9.2145 108.9444 230.8923 -182.4645 58.3215 32.3498 -12.6300 -52.3216 -12660.2612 -2396.8194 -1186.3612 1673.8699 -1378.1933 230.5353 -44.6773 -34.1389 -7.6724 -3169.8492 -2702.4629 -578.1342 -225.4834 -109.1177 151.8692 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON35 APULGAR 2024-11-07T00:00:00.000 0 Wavefunction difenoconazole_RR CONF94 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.4167993 RMSD=1.736e-09 Dipole=-9.2679861,-1.6304729,-3.6839684 Quadrupole=60.8149945,-35.1986019,-25.6163926,13.5972726,39.8127917,-6.8509637 PG=C01 [X(C19H18Cl2N3O3)] 0 -1.797591983 2.3247125365 2.0322201542 0 7.6306109129 -1.5583586167 -1.2543714268 0 -2.5039933567 -1.236261727 -0.7904162543 0 -3.2251270671 -0.2235702831 1.0978929239 0 3.0187759618 1.2361685392 1.1612124862 0 -4.446702788 0.7772882288 -1.2231031743 0 -5.4653794134 1.2939603752 -0.4730993943 0 -6.2282294766 -0.1079384203 -1.9790400523 0 -2.4297420343 -0.0228963334 -0.0518967814 0 -3.0113693013 -2.2942489912 0.0751277383 0 -3.0521413976 1.0851419085 -0.919346277 0 -3.0609957054 -1.6082444264 1.4396619533 0 -0.9735084763 0.3214058024 0.2882321689 0 -2.1235902774 -3.5172504596 0.0002254613 0 -0.6010942405 1.3331434366 1.1878326552 0 0.0628681092 -0.379797431 -0.3328264201 0 0.7284165808 1.6173682022 1.4650095151 0 1.4047431924 -0.1159148136 -0.0792031384 0 1.7324849272 0.8879690357 0.8285852046 0 -4.9003647832 -0.0732915429 -2.128625955 0 -6.5436401932 0.7426435511 -0.9560458287 0 4.0787820052 0.5515811801 0.5679751925 0 4.5906309194 -0.5794866706 1.1925020822 0 4.6377308308 1.0504037397 -0.6025302607 0 5.686734255 -1.2321802826 0.6330196783 0 5.7340062812 0.4020365552 -1.1670544594 0 6.2420386602 -0.7326157001 -0.5413805952 0 -4.0238165747 -2.5274957444 -0.2687169578 0 -2.5011552845 1.1506191543 -1.8561072842 0 -3.0358120354 2.047967049 -0.4171719349 0 -3.9109358075 -1.9081954378 2.0504327835 0 -2.1292405293 -1.7541485868 1.9978243095 0 -1.1086348769 -3.2808818481 0.3287252715 0 -2.084671939 -3.9042405982 -1.0209130157 0 -2.526378324 -4.3030142412 0.6466906671 0 -0.1933119306 -1.1619756418 -1.0341143286 0 0.9987171082 2.3957782344 2.1666078885 0 2.1746691483 -0.6873216691 -0.5799024669 0 -4.312235099 -0.6248743958 -2.8424543443 0 -7.5484677813 0.9240856978 -0.6118184316 0 4.13552071 -0.9429791939 2.1059675732 0 4.2180278087 1.9357080986 -1.0647685965 0 6.100809447 -2.1129020747 1.1071312442 0 6.1841025462 0.7772867245 -2.0774057772 0 -6.8738383202 -0.6594584291 -2.5364099312 Gaussian 16 7-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C19H18Cl2N3O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,23.2/rA:45nClClOOONN2NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;s8;/rC:-1.7976,2.3247,2.0322;7.6306,-1.5584,-1.2544;-2.504,-1.2363,-.7904;-3.2251,-.2236,1.0979;3.0188,1.2362,1.1612;-4.4467,.7773,-1.2231;-5.4654,1.294,-.4731;-6.2282,-.1079,-1.979;-2.4297,-.0229,-.0519;-3.0114,-2.2942,.0751;-3.0521,1.0851,-.9193;-3.061,-1.6082,1.4397;-.9735,.3214,.2882;-2.1236,-3.5173,.0002;-.6011,1.3331,1.1878;.0629,-.3798,-.3328;.7284,1.6174,1.465;1.4047,-.1159,-.0792;1.7325,.888,.8286;-4.9004,-.0733,-2.1286;-6.5436,.7426,-.956;4.0788,.5516,.568;4.5906,-.5795,1.1925;4.6377,1.0504,-.6025;5.6867,-1.2322,.633;5.734,.402,-1.1671;6.242,-.7326,-.5414;-4.0238,-2.5275,-.2687;-2.5012,1.1506,-1.8561;-3.0358,2.048,-.4172;-3.9109,-1.9082,2.0504;-2.1292,-1.7541,1.9978;-1.1086,-3.2809,.3287;-2.0847,-3.9042,-1.0209;-2.5264,-4.303,.6467;-.1933,-1.162,-1.0341;.9987,2.3958,2.1666;2.1747,-.6873,-.5799;-4.3122,-.6249,-2.8425;-7.5485,.9241,-.6118;4.1355,-.943,2.106;4.218,1.9357,-1.0648;6.1008,-2.1129,1.1071;6.1841,.7773,-2.0774;-6.8738,-.6595,-2.5364; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum difenoconazole_RR CONF94 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 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 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 745 A 718 A 718 1150 745 105 105 2701.0053852689 45 45 45 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 -0.0523602943 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.713120 0.000000 4.598567 10.150330 0.000000 3.066687 11.187576 2.260816 0.000000 5.014078 5.908760 6.357889 6.412579 0.000000 4.473191 12.301127 2.831205 2.807310 7.850408 0.000000 4.559796 13.425762 3.908007 3.128841 8.640325 1.366440 0.000000 6.452794 13.953362 4.068891 4.301106 9.857734 2.128122 2.194338 0.000000 3.202253 10.247648 1.422385 1.412418 5.722170 2.465796 3.335658 4.260237 0.000000 5.161228 10.749923 1.458058 2.319364 7.071498 3.630417 4.381548 4.398608 2.348078 0.000000 3.438339 11.010065 2.388724 2.410789 6.419312 1.460083 2.463018 3.554424 1.538700 3.522914 0.000000 4.173184 11.025913 2.328491 1.435642 6.718024 3.834223 4.226406 4.895897 2.266397 1.528077 3.580409 0.000000 2.780979 8.941141 2.435610 2.454045 4.187746 3.815107 4.658583 5.739072 1.534551 3.322641 2.522351 3.067074 0.000000 6.193853 10.027747 2.443917 3.642333 7.098367 5.033532 5.877018 5.691130 3.508127 1.513108 4.784332 2.568075 4.017576 0.000000 1.768561 9.060139 3.759832 3.052375 3.621267 4.572777 5.140185 6.615924 2.592243 4.495054 3.241811 3.842694 1.404132 5.220606 0.000000 4.045878 7.714207 2.744394 3.589189 3.685226 4.740007 5.777773 6.508597 2.533655 3.644515 3.491896 3.795961 1.396952 3.838637 2.384830 0.000000 2.683800 8.069731 4.866069 4.376567 2.341656 5.891820 6.497997 7.951923 3.868519 5.587353 4.501226 4.976431 2.441490 6.053416 1.387519 2.768364 0.000000 4.546396 6.497930 4.127859 4.778372 2.443739 6.028743 7.024350 7.865858 3.835710 4.926561 4.691716 4.947406 2.445882 4.901482 2.780024 1.390895 2.417908 0.000000 3.996800 6.716481 5.008120 5.087825 1.373473 6.511838 7.325876 8.499857 4.350754 5.761802 5.097724 5.438929 2.816980 5.912821 2.402672 2.396608 1.394709 1.392579 0.000000 5.717540 12.648917 2.980923 3.638603 8.674705 1.322598 2.220222 1.336713 3.227897 3.654789 2.494044 4.297911 4.627871 4.909515 5.608982 5.287015 6.888812 6.629958 7.325559 0.000000 5.827319 14.362904 4.501360 4.020543 9.806434 2.114159 1.303777 1.367293 4.281086 4.771056 3.508449 4.836828 5.722939 6.212728 6.344979 6.730099 7.714238 8.042560 8.467601 2.177395 0.000000 6.310292 4.515338 6.955181 7.364018 1.394347 8.714516 9.629433 10.637516 6.563166 7.655840 7.303895 7.510067 5.065262 7.439567 4.785008 4.219772 3.628432 2.831055 2.384572 9.396127 10.732893 0.000000 7.067453 4.023290 7.395743 7.824430 2.401731 9.452480 10.363753 11.284005 7.151500 7.872696 8.102028 7.724430 5.708674 7.425143 5.532828 4.781960 4.451644 3.461505 3.233398 10.068025 11.416492 1.389726 0.000000 7.069594 4.023415 7.501224 8.144875 2.401315 9.109700 10.106874 11.013883 7.169682 8.375838 7.696474 8.396985 5.728080 8.181824 5.543521 4.800790 4.458577 3.476547 3.242673 9.724553 11.191191 1.389723 2.425057 0.000000 8.403832 2.728973 8.313495 8.980795 3.672837 10.496176 11.488017 12.249618 8.234602 8.780446 9.173209 8.792888 6.847725 8.162300 6.813625 5.769513 5.779018 4.482048 4.491032 11.002562 12.490281 2.402404 1.393008 2.799497 0.000000 8.405773 2.729081 8.407765 9.262151 3.672748 10.187777 11.256258 12.000603 8.250511 9.235506 8.816143 9.390860 6.864045 8.858057 6.822459 5.785241 5.784524 4.493797 4.497875 10.688330 12.284183 2.402594 2.799679 1.393157 2.431700 0.000000 8.978103 1.765882 8.764060 9.621516 4.142989 10.816365 11.881722 12.568400 8.714532 9.404485 9.477810 9.551843 7.339165 8.833531 7.354319 6.192748 6.320447 4.898301 4.983892 11.274183 12.877186 2.749457 2.399363 2.399313 1.391813 1.391762 0.000000 5.813288 11.736116 2.061387 2.795282 8.112212 3.465730 4.089426 3.693088 2.976760 1.094387 3.797186 2.165781 4.210797 2.159353 5.361073 4.617111 6.539834 5.943139 6.782660 3.201674 4.185181 8.708207 8.952017 9.377377 9.837976 10.227623 10.425149 0.000000 4.122207 10.504919 2.613983 3.337461 6.291357 2.079718 3.274123 3.935754 2.153466 3.982098 1.088758 4.334379 2.760343 5.037612 3.592926 3.352130 4.655943 4.474097 5.019987 2.707107 4.161519 7.037798 7.910797 7.248806 8.883413 8.297774 9.039830 4.285655 0.000000 2.758496 11.290663 3.347880 2.736995 6.309386 2.062708 2.544494 4.156788 2.188429 4.370103 1.086038 4.100774 2.780594 5.654911 3.002476 3.937382 4.230537 4.951276 5.063019 3.302328 3.781417 7.336698 8.225399 7.740333 9.377904 8.954391 9.686361 4.683274 1.778096 0.000000 4.731180 12.010471 3.240587 2.053199 7.661504 4.267893 4.363291 4.984719 3.188742 2.204561 4.303160 1.088765 4.087169 3.160223 4.712261 4.879246 5.856271 6.000339 6.415578 4.670158 4.795518 8.490216 8.647436 9.427154 9.725293 10.426615 10.544305 2.403067 5.157992 4.744063 0.000000 4.092466 10.289306 2.860582 2.086508 6.011987 4.706716 5.150365 5.943666 2.699795 2.183259 4.174111 1.095902 2.926832 2.664388 3.538741 3.482257 4.451654 4.414396 4.822948 5.247095 5.869092 6.774984 6.869137 7.772983 7.951390 8.746213 8.807350 3.053636 4.840329 4.594580 1.789116 0.000000 5.899088 9.046972 2.716611 3.797145 6.175136 5.479016 6.368149 6.450085 3.536194 2.158276 4.939338 2.800644 3.605049 1.092665 4.720688 3.197868 5.353387 4.062080 5.069629 5.541157 6.883217 6.454015 6.365947 7.255894 7.104000 7.913468 7.828355 3.069660 5.133304 5.715506 3.563907 2.481621 0.000000 6.942902 9.997219 2.710548 4.397421 7.565095 5.247550 6.224996 5.700788 4.015333 2.156883 5.083331 3.504174 4.561210 1.092703 5.874500 4.184148 6.676934 5.235862 6.399735 4.881734 6.440508 7.769625 7.779001 8.361474 8.382730 8.927324 8.923187 2.494295 5.140293 6.057883 4.092994 3.706435 1.778412 0.000000 6.810109 10.691660 3.386849 4.163376 7.854681 5.743975 6.420108 6.180358 4.337830 2.144070 5.635701 2.859441 4.891335 1.094340 5.980454 4.801592 6.805458 5.788993 6.716942 5.588269 6.645737 8.197648 8.050738 9.030177 8.768434 9.677868 9.541719 2.496549 6.000563 6.459589 3.102039 2.912043 1.776472 1.770601 0.000000 4.912547 7.837053 2.324684 3.823344 4.570346 4.678439 5.843035 6.198718 2.695157 3.233250 3.638078 3.813441 2.134883 3.216077 3.365851 1.081312 3.849670 2.135387 3.373517 4.953740 6.630259 4.873782 5.308787 5.331028 6.112218 6.131632 6.468452 4.138024 3.368962 4.331761 4.887945 3.645702 2.680469 3.331281 4.258454 0.000000 2.800438 8.445135 5.848477 5.083699 2.536957 6.615304 7.068706 8.699641 4.746165 6.515477 5.258359 5.748210 3.423593 7.028935 2.155595 3.850559 1.082231 3.393689 2.145276 7.703539 8.328924 3.929820 4.764759 4.766611 6.123029 6.124645 6.679257 7.442800 5.475561 4.803573 6.530113 5.199471 6.327971 7.704402 7.720769 4.931852 0.000000 5.628001 5.566050 4.715457 5.673435 2.728335 6.811854 7.893493 8.538265 4.681971 5.468663 5.529593 5.686732 3.417925 5.178811 3.861610 2.148330 3.403661 1.081661 2.158913 7.268541 8.842805 2.545221 2.998319 3.014444 3.755350 3.768332 4.067804 6.473353 5.183634 5.887054 6.741200 5.128980 4.281617 5.355842 6.056204 2.457425 4.293214 0.000000 6.227836 12.084079 2.802569 4.107211 8.557836 2.146262 3.259680 2.164195 3.419557 3.604351 2.865368 4.568275 4.673729 4.608344 5.818042 5.049735 6.999290 6.370121 7.232141 1.076890 3.226114 9.133687 9.774659 9.376871 10.603166 10.236624 10.802742 3.213608 2.721262 3.828228 5.074278 5.428538 5.231999 4.362831 5.375140 4.530353 7.900713 6.870442 0.000000 6.482690 15.394149 5.490512 4.788685 10.719500 3.164832 2.120214 2.162729 5.235613 5.604894 4.509708 5.546050 6.663588 7.037710 7.188329 7.727249 8.561581 9.029134 9.392132 3.210594 1.077540 11.692887 12.364223 12.186857 13.467356 13.304320 13.889841 4.945129 5.203358 4.654574 5.323630 6.584163 7.748408 7.302955 7.357160 7.656912 9.107135 9.855813 4.224715 0.000000 6.773852 4.887354 7.249704 7.464107 2.624570 9.364646 10.189837 11.171029 6.971772 7.551707 8.057809 7.257850 5.568214 7.087841 5.334719 4.780313 4.309822 3.593905 3.280039 10.016754 11.236624 2.145309 1.083361 3.400257 2.158582 3.882898 3.389708 8.644339 8.007912 8.169456 8.104331 6.317984 6.010453 7.565530 7.602646 5.352277 4.581541 3.335296 9.795542 12.140341 0.000000 6.777193 4.887758 7.437892 8.046126 2.623462 8.743258 9.722669 10.683477 7.003919 8.453170 7.321200 8.474429 5.602556 8.431197 5.353619 4.812760 4.321863 3.618711 3.295523 9.397497 10.828145 2.145006 3.400045 1.083318 3.882667 2.158889 3.389765 9.406481 6.811021 7.283555 9.516308 7.955019 7.584720 8.592494 9.345468 5.390408 4.584476 3.360163 9.081968 11.818585 4.283365 0.000000 9.106753 2.867840 8.855045 9.515396 4.551717 11.181825 12.160615 12.866605 8.858994 9.172225 9.905080 9.181717 7.526116 8.416542 7.536395 6.444677 6.550237 5.239121 5.307078 11.647144 13.126041 3.388031 2.153901 3.882016 1.082548 3.410481 2.154699 10.226089 9.665669 10.154515 10.058169 8.285877 7.344806 8.645205 8.912742 6.716037 6.890721 4.504769 11.235878 14.088323 2.495747 4.965205 0.000000 9.109940 2.867928 9.010756 9.980874 4.551759 10.665076 11.770777 12.444247 8.884892 9.930984 9.313650 10.175086 7.552183 9.580050 7.550474 6.469305 6.558883 5.256700 5.317324 11.117172 12.777092 3.388415 3.882304 2.154325 3.410534 1.082654 2.154654 10.880926 8.696094 9.453985 11.232126 9.598299 8.685748 9.560623 10.445221 6.746896 6.893431 4.523621 10.617178 13.811335 4.965543 2.496562 4.301326 0.000000 7.452914 14.588718 4.740964 5.168293 10.729848 3.111270 3.171254 1.015700 5.131083 4.940783 4.501543 5.589912 6.614725 6.096421 7.562259 7.283673 8.887608 8.652642 9.369446 2.098685 2.138334 11.448306 12.055921 11.797446 12.966930 12.726337 13.266941 4.093241 4.781166 5.152841 5.601541 6.653483 6.951146 5.980088 6.504463 6.865774 9.665918 9.257655 2.580052 2.582013 11.951487 11.486083 13.554681 13.144761 0.000000 C19H18Cl2N3O3(1+) 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 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,23.2/rA:45nClClOOONN2NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;s8;/rC:1.8935,-2.9706,.638;-7.7039,1.6204,-.6209;2.4255,1.5561,.0274;3.1809,-.2395,1.1749;-2.967,-1.8051,.2405;4.4882,.126,-1.2824;5.5259,-.6534,-.8548;6.2242,1.3497,-1.416;2.4132,.134,.0496;2.8591,2.0523,1.3281;3.1104,-.3545,-1.2322;2.9316,.7734,2.1612;.9755,-.399,.1104;1.9022,3.1047,1.8442;.6517,-1.7421,.3612;-.0923,.4734,-.1137;-.6623,-2.1859,.4031;-1.4195,.0585,-.0823;-1.6992,-1.28,.1812;4.9027,1.3368,-1.6163;6.576,.1134,-.9497;-4.0578,-.9621,.031;-4.6428,-.3261,1.1193;-4.5717,-.8246,-1.2529;-5.7682,.4708,.9214;-5.6969,-.029,-1.4573;-6.2784,.6097,-.366;3.8604,2.4719,1.1901;2.576,.0385,-2.0955;3.1442,-1.4387,-1.2851;3.7547,.7605,2.8738;1.9859,.5757,2.6785;.8988,2.6901,1.9673;1.8535,3.9528,1.1569;2.25,3.4726,2.8144;.1264,1.5132,-.3139;-.8953,-3.2233,.6048;-2.2152,.77,-.2573;4.2923,2.147,-1.9777;7.5853,-.1726,-.7035;-4.2214,-.4547,2.109;-4.095,-1.3351,-2.081;-6.2391,.9715,1.7577;-6.1127,.0882,-2.45;6.8434,2.1353,-1.5925; 0.3708739 0.0642653 0.0603557 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= 718 RedAO= T EigKep= 1.32D-06 NBF= 718 NBsUse= 715 1.00D-06 EigRej= 5.24D-07 NBFU= 715 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= 725 725 725 725 725 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -2045.41679934140 -2045.41679934 1 2.038553371011e+03 -1.018806797707e+04 3.403148639295e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414453558 LenY= 1413897788 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.6601 266.05 0.0620 0.000 105 106 0.70047 -2045.24554304 2 Singlet-A 4.8526 255.50 0.0371 0.000 103 106 0.17335 103 110 0.17925 103 111 0.15609 105 107 0.61196 3 Singlet-A 5.0039 247.77 0.0064 0.000 102 109 0.18628 104 106 0.50390 104 107 -0.40651 104 110 0.12305 105 109 -0.12687 4 Singlet-A 5.0549 245.27 0.0045 0.000 102 109 -0.18842 104 106 0.48923 104 107 0.41272 104 111 0.14524 105 109 0.14572 5 Singlet-A 5.1372 241.34 0.0201 0.000 103 106 0.65451 105 107 -0.20944 105 110 0.10908 6 Singlet-A 5.2248 237.30 0.0036 0.000 104 107 -0.18326 105 109 0.64736 105 110 0.16876 7 Singlet-A 5.2825 234.71 0.0596 0.000 103 106 -0.17964 103 107 -0.10907 103 110 0.16989 103 111 0.12539 105 107 -0.17868 105 108 0.11467 105 109 -0.10506 105 110 0.44517 105 111 -0.36845 8 Singlet-A 5.4313 228.28 0.1835 0.000 101 106 0.50810 103 107 0.18852 104 109 0.17337 105 108 -0.21624 105 110 -0.11959 105 111 -0.31299 9 Singlet-A 5.4636 226.93 0.0000 0.000 102 109 0.17792 104 107 0.27969 104 108 0.13921 104 109 -0.16408 104 110 0.50196 104 111 -0.27538 10 Singlet-A 5.4704 226.64 0.0091 0.000 101 106 0.43840 103 107 -0.22106 104 109 -0.10941 105 108 0.43955 105 111 0.17190 PT47325.100S Thu Nov 7 03:59:21 2024 -101.56730 -101.56488 -19.18454 -19.15934 -19.15612 -14.46556 -14.44085 -14.39985 -10.31912 -10.31738 -10.29386 -10.26461 -10.26077 -10.25338 -10.25069 -10.25019 -10.24259 -10.23287 -10.20944 -10.20092 -10.20086 -10.19961 -10.19773 -10.19758 -10.19752 -10.19262 -10.17067 -9.48220 -9.47943 -7.24677 -7.24392 -7.23716 -7.23650 -7.23434 -7.23399 -1.15998 -1.12206 -1.10339 -1.02310 -1.00268 -0.91964 -0.91275 -0.90596 -0.86022 -0.84982 -0.83530 -0.78707 -0.78242 -0.77780 -0.75798 -0.74527 -0.71569 -0.70902 -0.68451 -0.66437 -0.64517 -0.64436 -0.63944 -0.62702 -0.60949 -0.59617 -0.56435 -0.56344 -0.55466 -0.53937 -0.52927 -0.52453 -0.51151 -0.50788 -0.50655 -0.49745 -0.49669 -0.47053 -0.46812 -0.45804 -0.45266 -0.45052 -0.45002 -0.44270 -0.43920 -0.43197 -0.42766 -0.41637 -0.40711 -0.40460 -0.39895 -0.39707 -0.38640 -0.37814 -0.37517 -0.37309 -0.37083 -0.36584 -0.35505 -0.34218 -0.33903 -0.33481 -0.33014 -0.32860 -0.29829 -0.29583 -0.28329 -0.27135 -0.25999 -0.25396 -0.06431 -0.04620 -0.03682 -0.03484 -0.03402 -0.02977 -0.00967 -0.00551 -0.00375 0.00241 0.00865 0.01053 0.01513 0.02112 0.02214 0.02607 0.02974 0.03165 0.03375 0.03626 0.03921 0.04603 0.04916 0.05199 0.05361 0.05660 0.06053 0.06334 0.06516 0.06834 0.07002 0.07748 0.08007 0.08312 0.08496 0.08744 0.08817 0.09379 0.09551 0.09954 0.10068 0.10425 0.10519 0.10973 0.11115 0.11215 0.11657 0.11942 0.12107 0.12274 0.12729 0.12836 0.13026 0.13131 0.13413 0.13808 0.13945 0.14604 0.14673 0.14901 0.14991 0.15219 0.15543 0.15775 0.16140 0.16398 0.16653 0.17103 0.17270 0.17651 0.17878 0.18126 0.18332 0.18416 0.18518 0.18703 0.18977 0.19144 0.19363 0.19596 0.19715 0.19900 0.20188 0.20366 0.20552 0.20923 0.21143 0.21215 0.21558 0.21867 0.21995 0.22345 0.22517 0.22685 0.22923 0.23274 0.23382 0.23675 0.23760 0.24110 0.24434 0.24637 0.25007 0.25325 0.25736 0.25881 0.26030 0.26356 0.26657 0.26755 0.27217 0.27384 0.27938 0.28083 0.28416 0.28610 0.28752 0.29090 0.29379 0.29455 0.30214 0.30416 0.30880 0.31012 0.31132 0.31374 0.31677 0.32031 0.32358 0.32881 0.33509 0.33707 0.33992 0.34126 0.34906 0.35200 0.35577 0.35704 0.36448 0.36914 0.37725 0.38121 0.38415 0.38657 0.39211 0.39447 0.39816 0.40466 0.41115 0.41320 0.42108 0.43176 0.43742 0.44171 0.44274 0.44795 0.44972 0.45629 0.46056 0.46304 0.47128 0.47289 0.48094 0.48873 0.49758 0.50322 0.50940 0.51628 0.52358 0.52951 0.53148 0.53775 0.54236 0.54755 0.56095 0.56453 0.57019 0.57380 0.57464 0.57652 0.58217 0.58482 0.58967 0.59785 0.59961 0.60366 0.60917 0.61226 0.61944 0.62338 0.62673 0.63174 0.63672 0.63891 0.64404 0.65231 0.65310 0.65612 0.66573 0.67146 0.67465 0.67982 0.68413 0.68710 0.68882 0.69163 0.69320 0.69512 0.70551 0.71265 0.71336 0.71822 0.72436 0.72882 0.72929 0.73589 0.74099 0.74283 0.74881 0.75444 0.75960 0.76541 0.77246 0.77488 0.77892 0.79309 0.79702 0.80049 0.80889 0.81631 0.82599 0.83049 0.83262 0.83826 0.84419 0.85069 0.85178 0.85666 0.86043 0.86273 0.86471 0.86784 0.87551 0.87815 0.88526 0.88958 0.89654 0.90238 0.90660 0.91104 0.91279 0.91976 0.93231 0.93675 0.93881 0.94272 0.95127 0.96230 0.96922 0.97436 0.98100 0.98442 0.98763 0.99106 0.99627 0.99899 1.00419 1.01538 1.01977 1.02692 1.04206 1.04502 1.05499 1.05958 1.06927 1.07565 1.07695 1.09410 1.10029 1.10544 1.11772 1.12210 1.12805 1.13838 1.14017 1.15619 1.16794 1.17827 1.18847 1.19568 1.20449 1.21022 1.22246 1.23266 1.24317 1.25252 1.26686 1.27137 1.27978 1.28691 1.29322 1.29799 1.30636 1.32427 1.32868 1.33789 1.33972 1.35164 1.37224 1.38488 1.39684 1.40068 1.43100 1.43996 1.45328 1.45717 1.46591 1.46973 1.47596 1.49919 1.50415 1.51065 1.51227 1.52290 1.53155 1.53473 1.54876 1.55289 1.55698 1.56124 1.57223 1.58214 1.58877 1.59441 1.60369 1.60538 1.61136 1.61415 1.61589 1.62084 1.62365 1.62476 1.63578 1.64895 1.65091 1.65543 1.66922 1.67738 1.68634 1.69361 1.70186 1.70273 1.71212 1.71528 1.72229 1.72522 1.73620 1.74166 1.75159 1.75584 1.75905 1.76245 1.77782 1.78360 1.79624 1.80477 1.80991 1.82272 1.83460 1.84877 1.86389 1.87438 1.88653 1.88831 1.89245 1.89756 1.90554 1.91558 1.92108 1.93003 1.93258 1.94236 1.94816 1.95833 1.96256 1.96791 1.97925 1.98790 1.99865 2.00404 2.01154 2.02441 2.03000 2.03633 2.05907 2.06016 2.06695 2.07134 2.07305 2.08388 2.08852 2.11501 2.12361 2.12778 2.16224 2.16565 2.18139 2.18852 2.19267 2.20406 2.21661 2.22055 2.22928 2.24195 2.24531 2.26490 2.26779 2.28008 2.28852 2.30878 2.31177 2.31865 2.33005 2.34465 2.34875 2.36819 2.38301 2.39333 2.39881 2.41207 2.42558 2.42775 2.44654 2.46626 2.47466 2.48099 2.49211 2.51309 2.52386 2.52888 2.54100 2.54658 2.54930 2.57194 2.57843 2.58310 2.60801 2.61281 2.62205 2.62559 2.64035 2.64483 2.64901 2.66227 2.67697 2.67955 2.68194 2.68489 2.68811 2.71059 2.71370 2.71967 2.72327 2.73415 2.73490 2.75229 2.75949 2.76488 2.77023 2.77506 2.78665 2.79258 2.79806 2.80449 2.81144 2.81728 2.82661 2.83481 2.84998 2.85679 2.85981 2.86951 2.87850 2.88055 2.88288 2.89464 2.90833 2.91358 2.92307 2.93502 2.93978 2.95357 2.97588 2.98497 3.00062 3.03007 3.03430 3.05401 3.07007 3.08300 3.09352 3.10341 3.11132 3.11934 3.14198 3.14451 3.16629 3.18414 3.19171 3.20325 3.21678 3.23155 3.25145 3.29753 3.31082 3.33969 3.34753 3.38674 3.39866 3.41208 3.43231 3.43619 3.45617 3.45801 3.48906 3.51710 3.53819 3.56201 3.61510 3.62850 3.64584 3.66596 3.67674 3.74220 3.78367 3.79925 3.80150 3.80868 3.81494 3.82899 3.83328 3.85210 3.86408 3.95179 3.96885 3.97358 4.05732 4.09562 4.10076 4.12207 4.12366 4.13482 4.15023 4.16840 4.19376 4.22447 4.25187 4.32866 4.34004 4.53242 4.74108 4.82157 4.84430 4.87918 5.00365 5.13594 5.18353 5.27032 5.41892 5.43360 5.44066 5.51038 5.54775 5.75860 5.87709 9.77062 9.81848 23.54186 23.55152 23.74415 23.81803 23.85899 23.87772 23.89454 23.90112 23.90283 23.91533 23.94890 23.95071 23.97711 24.03372 24.03736 24.07747 24.08070 24.16204 24.16754 25.82599 25.93057 26.11530 26.35184 26.59182 26.75260 35.44697 35.49955 35.61563 49.97051 49.97537 49.99082 215.76209 215.82103 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 Cl Cl O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.481181 0.328456 -0.008723 0.082774 -0.031562 0.225666 -0.035018 -0.170636 -0.454333 0.250101 -1.104958 -0.219717 0.800680 -0.682188 0.241936 -0.192603 0.101099 -0.306688 -1.366789 0.106971 0.088334 -0.292315 -0.133698 -0.127663 -0.557640 -0.558485 0.786992 0.189815 0.256520 0.252744 0.203794 0.193491 0.169074 0.175522 0.171753 0.172372 0.174039 0.193633 0.247138 0.219982 0.172849 0.171731 0.187885 0.187545 0.408941 1.00000 23.3898 9.3470 -5.0332 25.6862 -30.6929 -159.2904 -143.7719 48.6953 -32.3625 -0.7911 80.5589 -48.0387 -32.5202 48.6953 -32.3625 -0.7911 1185.0929 53.3145 -9.2145 108.9444 230.8923 -182.4645 58.3215 32.3498 -12.6300 -52.3216 -12660.2611 -2396.8194 -1186.3612 1673.8700 -1378.1933 230.5353 -44.6773 -34.1389 -7.6724 -3169.8493 -2702.4629 -578.1342 -225.4834 -109.1177 151.8692 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON35 APULGAR 2024-11-07T00:00:00.000 0 Electronic spectrum difenoconazole_RR CONF94 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.4167993 RMSD=5.633e-09 PG=C01 [X(C19H18Cl2N3O3)] 0 -1.797591983 2.3247125365 2.0322201542 0 7.6306109129 -1.5583586167 -1.2543714268 0 -2.5039933567 -1.236261727 -0.7904162543 0 -3.2251270671 -0.2235702831 1.0978929239 0 3.0187759618 1.2361685392 1.1612124862 0 -4.446702788 0.7772882288 -1.2231031743 0 -5.4653794134 1.2939603752 -0.4730993943 0 -6.2282294766 -0.1079384203 -1.9790400523 0 -2.4297420343 -0.0228963334 -0.0518967814 0 -3.0113693013 -2.2942489912 0.0751277383 0 -3.0521413976 1.0851419085 -0.919346277 0 -3.0609957054 -1.6082444264 1.4396619533 0 -0.9735084763 0.3214058024 0.2882321689 0 -2.1235902774 -3.5172504596 0.0002254613 0 -0.6010942405 1.3331434366 1.1878326552 0 0.0628681092 -0.379797431 -0.3328264201 0 0.7284165808 1.6173682022 1.4650095151 0 1.4047431924 -0.1159148136 -0.0792031384 0 1.7324849272 0.8879690357 0.8285852046 0 -4.9003647832 -0.0732915429 -2.128625955 0 -6.5436401932 0.7426435511 -0.9560458287 0 4.0787820052 0.5515811801 0.5679751925 0 4.5906309194 -0.5794866706 1.1925020822 0 4.6377308308 1.0504037397 -0.6025302607 0 5.686734255 -1.2321802826 0.6330196783 0 5.7340062812 0.4020365552 -1.1670544594 0 6.2420386602 -0.7326157001 -0.5413805952 0 -4.0238165747 -2.5274957444 -0.2687169578 0 -2.5011552845 1.1506191543 -1.8561072842 0 -3.0358120354 2.047967049 -0.4171719349 0 -3.9109358075 -1.9081954378 2.0504327835 0 -2.1292405293 -1.7541485868 1.9978243095 0 -1.1086348769 -3.2808818481 0.3287252715 0 -2.084671939 -3.9042405982 -1.0209130157 0 -2.526378324 -4.3030142412 0.6466906671 0 -0.1933119306 -1.1619756418 -1.0341143286 0 0.9987171082 2.3957782344 2.1666078885 0 2.1746691483 -0.6873216691 -0.5799024669 0 -4.312235099 -0.6248743958 -2.8424543443 0 -7.5484677813 0.9240856978 -0.6118184316 0 4.13552071 -0.9429791939 2.1059675732 0 4.2180278087 1.9357080986 -1.0647685965 0 6.100809447 -2.1129020747 1.1071312442 0 6.1841025462 0.7772867245 -2.0774057772 0 -6.8738383202 -0.6594584291 -2.5364099312 Gaussian 16 7-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C19H18Cl2N3O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,23.2/rA:45nClClOOONN2NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;s8;/rC:-1.7976,2.3247,2.0322;7.6306,-1.5584,-1.2544;-2.504,-1.2363,-.7904;-3.2251,-.2236,1.0979;3.0188,1.2362,1.1612;-4.4467,.7773,-1.2231;-5.4654,1.294,-.4731;-6.2282,-.1079,-1.979;-2.4297,-.0229,-.0519;-3.0114,-2.2942,.0751;-3.0521,1.0851,-.9193;-3.061,-1.6082,1.4397;-.9735,.3214,.2882;-2.1236,-3.5173,.0002;-.6011,1.3331,1.1878;.0629,-.3798,-.3328;.7284,1.6174,1.465;1.4047,-.1159,-.0792;1.7325,.888,.8286;-4.9004,-.0733,-2.1286;-6.5436,.7426,-.956;4.0788,.5516,.568;4.5906,-.5795,1.1925;4.6377,1.0504,-.6025;5.6867,-1.2322,.633;5.734,.402,-1.1671;6.242,-.7326,-.5414;-4.0238,-2.5275,-.2687;-2.5012,1.1506,-1.8561;-3.0358,2.048,-.4172;-3.9109,-1.9082,2.0504;-2.1292,-1.7541,1.9978;-1.1086,-3.2809,.3287;-2.0847,-3.9042,-1.0209;-2.5264,-4.303,.6467;-.1933,-1.162,-1.0341;.9987,2.3958,2.1666;2.1747,-.6873,-.5799;-4.3122,-.6249,-2.8425;-7.5485,.9241,-.6118;4.1355,-.943,2.106;4.218,1.9357,-1.0648;6.1008,-2.1129,1.1071;6.1841,.7773,-2.0774;-6.8738,-.6595,-2.5364; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point difenoconazole_RR CONF94 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 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 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1393 A 1231 A 1231 1798 1393 105 105 2701.0053852689 45 45 45 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 -0.0523602943 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.713120 0.000000 4.598567 10.150330 0.000000 3.066687 11.187576 2.260816 0.000000 5.014078 5.908760 6.357889 6.412579 0.000000 4.473191 12.301127 2.831205 2.807310 7.850408 0.000000 4.559796 13.425762 3.908007 3.128841 8.640325 1.366440 0.000000 6.452794 13.953362 4.068891 4.301106 9.857734 2.128122 2.194338 0.000000 3.202253 10.247648 1.422385 1.412418 5.722170 2.465796 3.335658 4.260237 0.000000 5.161228 10.749923 1.458058 2.319364 7.071498 3.630417 4.381548 4.398608 2.348078 0.000000 3.438339 11.010065 2.388724 2.410789 6.419312 1.460083 2.463018 3.554424 1.538700 3.522914 0.000000 4.173184 11.025913 2.328491 1.435642 6.718024 3.834223 4.226406 4.895897 2.266397 1.528077 3.580409 0.000000 2.780979 8.941141 2.435610 2.454045 4.187746 3.815107 4.658583 5.739072 1.534551 3.322641 2.522351 3.067074 0.000000 6.193853 10.027747 2.443917 3.642333 7.098367 5.033532 5.877018 5.691130 3.508127 1.513108 4.784332 2.568075 4.017576 0.000000 1.768561 9.060139 3.759832 3.052375 3.621267 4.572777 5.140185 6.615924 2.592243 4.495054 3.241811 3.842694 1.404132 5.220606 0.000000 4.045878 7.714207 2.744394 3.589189 3.685226 4.740007 5.777773 6.508597 2.533655 3.644515 3.491896 3.795961 1.396952 3.838637 2.384830 0.000000 2.683800 8.069731 4.866069 4.376567 2.341656 5.891820 6.497997 7.951923 3.868519 5.587353 4.501226 4.976431 2.441490 6.053416 1.387519 2.768364 0.000000 4.546396 6.497930 4.127859 4.778372 2.443739 6.028743 7.024350 7.865858 3.835710 4.926561 4.691716 4.947406 2.445882 4.901482 2.780024 1.390895 2.417908 0.000000 3.996800 6.716481 5.008120 5.087825 1.373473 6.511838 7.325876 8.499857 4.350754 5.761802 5.097724 5.438929 2.816980 5.912821 2.402672 2.396608 1.394709 1.392579 0.000000 5.717540 12.648917 2.980923 3.638603 8.674705 1.322598 2.220222 1.336713 3.227897 3.654789 2.494044 4.297911 4.627871 4.909515 5.608982 5.287015 6.888812 6.629958 7.325559 0.000000 5.827319 14.362904 4.501360 4.020543 9.806434 2.114159 1.303777 1.367293 4.281086 4.771056 3.508449 4.836828 5.722939 6.212728 6.344979 6.730099 7.714238 8.042560 8.467601 2.177395 0.000000 6.310292 4.515338 6.955181 7.364018 1.394347 8.714516 9.629433 10.637516 6.563166 7.655840 7.303895 7.510067 5.065262 7.439567 4.785008 4.219772 3.628432 2.831055 2.384572 9.396127 10.732893 0.000000 7.067453 4.023290 7.395743 7.824430 2.401731 9.452480 10.363753 11.284005 7.151500 7.872696 8.102028 7.724430 5.708674 7.425143 5.532828 4.781960 4.451644 3.461505 3.233398 10.068025 11.416492 1.389726 0.000000 7.069594 4.023415 7.501224 8.144875 2.401315 9.109700 10.106874 11.013883 7.169682 8.375838 7.696474 8.396985 5.728080 8.181824 5.543521 4.800790 4.458577 3.476547 3.242673 9.724553 11.191191 1.389723 2.425057 0.000000 8.403832 2.728973 8.313495 8.980795 3.672837 10.496176 11.488017 12.249618 8.234602 8.780446 9.173209 8.792888 6.847725 8.162300 6.813625 5.769513 5.779018 4.482048 4.491032 11.002562 12.490281 2.402404 1.393008 2.799497 0.000000 8.405773 2.729081 8.407765 9.262151 3.672748 10.187777 11.256258 12.000603 8.250511 9.235506 8.816143 9.390860 6.864045 8.858057 6.822459 5.785241 5.784524 4.493797 4.497875 10.688330 12.284183 2.402594 2.799679 1.393157 2.431700 0.000000 8.978103 1.765882 8.764060 9.621516 4.142989 10.816365 11.881722 12.568400 8.714532 9.404485 9.477810 9.551843 7.339165 8.833531 7.354319 6.192748 6.320447 4.898301 4.983892 11.274183 12.877186 2.749457 2.399363 2.399313 1.391813 1.391762 0.000000 5.813288 11.736116 2.061387 2.795282 8.112212 3.465730 4.089426 3.693088 2.976760 1.094387 3.797186 2.165781 4.210797 2.159353 5.361073 4.617111 6.539834 5.943139 6.782660 3.201674 4.185181 8.708207 8.952017 9.377377 9.837976 10.227623 10.425149 0.000000 4.122207 10.504919 2.613983 3.337461 6.291357 2.079718 3.274123 3.935754 2.153466 3.982098 1.088758 4.334379 2.760343 5.037612 3.592926 3.352130 4.655943 4.474097 5.019987 2.707107 4.161519 7.037798 7.910797 7.248806 8.883413 8.297774 9.039830 4.285655 0.000000 2.758496 11.290663 3.347880 2.736995 6.309386 2.062708 2.544494 4.156788 2.188429 4.370103 1.086038 4.100774 2.780594 5.654911 3.002476 3.937382 4.230537 4.951276 5.063019 3.302328 3.781417 7.336698 8.225399 7.740333 9.377904 8.954391 9.686361 4.683274 1.778096 0.000000 4.731180 12.010471 3.240587 2.053199 7.661504 4.267893 4.363291 4.984719 3.188742 2.204561 4.303160 1.088765 4.087169 3.160223 4.712261 4.879246 5.856271 6.000339 6.415578 4.670158 4.795518 8.490216 8.647436 9.427154 9.725293 10.426615 10.544305 2.403067 5.157992 4.744063 0.000000 4.092466 10.289306 2.860582 2.086508 6.011987 4.706716 5.150365 5.943666 2.699795 2.183259 4.174111 1.095902 2.926832 2.664388 3.538741 3.482257 4.451654 4.414396 4.822948 5.247095 5.869092 6.774984 6.869137 7.772983 7.951390 8.746213 8.807350 3.053636 4.840329 4.594580 1.789116 0.000000 5.899088 9.046972 2.716611 3.797145 6.175136 5.479016 6.368149 6.450085 3.536194 2.158276 4.939338 2.800644 3.605049 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10.445221 6.746896 6.893431 4.523621 10.617178 13.811335 4.965543 2.496562 4.301326 0.000000 7.452914 14.588718 4.740964 5.168293 10.729848 3.111270 3.171254 1.015700 5.131083 4.940783 4.501543 5.589912 6.614725 6.096421 7.562259 7.283673 8.887608 8.652642 9.369446 2.098685 2.138334 11.448306 12.055921 11.797446 12.966930 12.726337 13.266941 4.093241 4.781166 5.152841 5.601541 6.653483 6.951146 5.980088 6.504463 6.865774 9.665918 9.257655 2.580052 2.582013 11.951487 11.486083 13.554681 13.144761 0.000000 C19H18Cl2N3O3(1+) 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 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,23.2/rA:45nClClOOONN2NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;s8;/rC:1.8935,-2.9706,.638;-7.7039,1.6204,-.6209;2.4255,1.5561,.0274;3.1809,-.2395,1.1749;-2.967,-1.8051,.2405;4.4882,.126,-1.2824;5.5259,-.6534,-.8548;6.2242,1.3497,-1.416;2.4132,.134,.0496;2.8591,2.0523,1.3281;3.1104,-.3545,-1.2322;2.9316,.7734,2.1612;.9755,-.399,.1104;1.9022,3.1047,1.8442;.6517,-1.7421,.3612;-.0923,.4734,-.1137;-.6623,-2.1859,.4031;-1.4195,.0585,-.0823;-1.6992,-1.28,.1812;4.9027,1.3368,-1.6163;6.576,.1134,-.9497;-4.0578,-.9621,.031;-4.6428,-.3261,1.1193;-4.5717,-.8246,-1.2529;-5.7682,.4708,.9214;-5.6969,-.029,-1.4573;-6.2784,.6097,-.366;3.8604,2.4719,1.1901;2.576,.0385,-2.0955;3.1442,-1.4387,-1.2851;3.7547,.7605,2.8738;1.9859,.5757,2.6785;.8988,2.6901,1.9673;1.8535,3.9528,1.1569;2.25,3.4726,2.8144;.1264,1.5132,-.3139;-.8953,-3.2233,.6048;-2.2152,.77,-.2573;4.2923,2.147,-1.9777;7.5853,-.1726,-.7035;-4.2214,-.4547,2.109;-4.095,-1.3351,-2.081;-6.2391,.9715,1.7577;-6.1127,.0882,-2.45;6.8434,2.1353,-1.5925; 0.3708739 0.0642653 0.0603557 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= 1231 RedAO= T EigKep= 1.13D-06 NBF= 1231 NBsUse= 1225 1.00D-06 EigRej= 9.16D-07 NBFU= 1225 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= 1340 1327 1333 1339 1340 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -2045.42231852824 -2045.50638246595 -0.084063937711 -2045.50631038059 0.000072085359 -2045.50692073968 -0.000610359089 -2045.50697035814 -0.000049618466 -2045.50697711243 -0.000006754288 -2045.50697776702 -0.000000654588 -2045.50697779687 -0.000000029851 -2045.50697780112 -0.000000004244 -2045.50697780147 -0.000000000357 -2045.50697780131 0.000000000165 -2045.50697780151 -0.000000000201 -2045.50697780 12 2.038136879011e+03 -1.018820457071e+04 3.403611546478e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1411673026 LenY= 1409731184 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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1.22684 1.22841 1.23521 1.24151 1.24739 1.24965 1.25180 1.25706 1.26481 1.26630 1.26810 1.27295 1.27703 1.27976 1.28626 1.28859 1.29026 1.29215 1.29392 1.29815 1.30293 1.30758 1.30993 1.31187 1.31592 1.31985 1.32155 1.32697 1.33026 1.33441 1.33969 1.34141 1.34201 1.35276 1.35986 1.36312 1.36565 1.36850 1.37434 1.37696 1.37805 1.38726 1.39214 1.39479 1.39601 1.39727 1.40541 1.41117 1.41751 1.42323 1.42547 1.42743 1.43296 1.43586 1.44351 1.44913 1.45287 1.45895 1.46020 1.46738 1.47334 1.48151 1.48444 1.48755 1.49034 1.49444 1.50233 1.50552 1.50963 1.51699 1.52201 1.52655 1.52990 1.53372 1.53773 1.54440 1.55075 1.55406 1.56410 1.56853 1.57000 1.58612 1.59134 1.59314 1.59755 1.60493 1.61199 1.61358 1.62270 1.62795 1.63487 1.64031 1.64084 1.65085 1.65486 1.65581 1.65915 1.66727 1.67109 1.67618 1.68461 1.69177 1.69417 1.70615 1.70800 1.71917 1.72567 1.73468 1.74530 1.74572 1.75551 1.76625 1.76995 1.77964 1.78347 1.79188 1.79736 1.81211 1.81781 1.82748 1.83090 1.84310 1.84572 1.85459 1.86552 1.87241 1.87875 1.88662 1.89635 1.90072 1.91668 1.92303 1.92748 1.93498 1.93972 1.94502 1.96178 1.96455 1.96942 1.97801 1.99188 1.99552 1.99779 2.00174 2.00458 2.01572 2.02163 2.02893 2.03626 2.04076 2.04887 2.05727 2.06351 2.06853 2.08196 2.08452 2.08807 2.09411 2.10015 2.10176 2.11359 2.11888 2.12177 2.12679 2.13161 2.14171 2.15596 2.15912 2.16941 2.18053 2.18642 2.19076 2.19347 2.19986 2.20663 2.21444 2.22138 2.22571 2.23022 2.24954 2.25454 2.25957 2.26391 2.26944 2.28339 2.28667 2.29838 2.30823 2.32203 2.33255 2.33669 2.34388 2.34928 2.35058 2.36276 2.36675 2.37410 2.37967 2.39445 2.40004 2.40082 2.40740 2.41774 2.43758 2.43970 2.44344 2.44491 2.45825 2.47157 2.48034 2.49505 2.50509 2.50990 2.52457 2.53204 2.54070 2.54669 2.55272 2.56072 2.58144 2.61295 2.61536 2.62902 2.63126 2.64482 2.64843 2.66606 2.67301 2.68248 2.69370 2.70426 2.71187 2.71628 2.72015 2.74631 2.75134 2.76317 2.77378 2.78613 2.79113 2.79228 2.80121 2.80771 2.81339 2.81455 2.82200 2.82341 2.83355 2.84101 2.84383 2.84791 2.84987 2.85557 2.86322 2.86590 2.87665 2.88130 2.88292 2.88928 2.89709 2.90722 2.91673 2.92448 2.93326 2.93456 2.93854 2.94036 2.94505 2.95084 2.95472 2.96197 2.96662 2.97646 2.97979 2.98658 2.99460 2.99930 3.00466 3.01629 3.02114 3.02380 3.02939 3.04279 3.05290 3.05428 3.06452 3.07181 3.07685 3.08172 3.09026 3.09757 3.11577 3.12197 3.12826 3.13390 3.14264 3.14961 3.15687 3.16330 3.16690 3.17148 3.17522 3.18077 3.18808 3.19357 3.20861 3.21157 3.22116 3.22293 3.23265 3.23753 3.24196 3.24857 3.25816 3.26127 3.26759 3.27011 3.27487 3.27851 3.28868 3.30282 3.31348 3.32044 3.32423 3.33105 3.33493 3.34685 3.35076 3.35776 3.36037 3.36575 3.36662 3.37246 3.37449 3.38297 3.38874 3.39119 3.39430 3.40893 3.41353 3.42101 3.42296 3.43287 3.44066 3.46010 3.46178 3.46605 3.47341 3.49280 3.50031 3.50498 3.51628 3.52621 3.53275 3.53952 3.54618 3.55192 3.56109 3.57637 3.58051 3.59017 3.59291 3.60163 3.60878 3.61337 3.62567 3.63813 3.64471 3.65236 3.66571 3.67044 3.67604 3.67931 3.68658 3.69718 3.70828 3.72365 3.72629 3.72847 3.73798 3.75087 3.76732 3.77181 3.78105 3.79019 3.79404 3.80034 3.81637 3.83434 3.83779 3.84094 3.85680 3.86435 3.87117 3.87630 3.88748 3.89382 3.90373 3.91612 3.92218 3.92597 3.93182 3.94037 3.95927 3.97350 3.98447 3.99043 3.99826 4.01218 4.02766 4.03007 4.03783 4.04717 4.06608 4.07386 4.08497 4.09333 4.11356 4.12861 4.13553 4.15314 4.15870 4.17161 4.17426 4.17712 4.19604 4.20475 4.20948 4.21984 4.22493 4.23479 4.24982 4.26030 4.26853 4.28201 4.28397 4.29112 4.30238 4.30866 4.31362 4.31613 4.32025 4.32535 4.32801 4.33346 4.34043 4.34552 4.35850 4.36320 4.36766 4.37332 4.37642 4.38478 4.39037 4.39188 4.40798 4.41650 4.42580 4.42808 4.44294 4.45101 4.46867 4.47799 4.48447 4.49030 4.51082 4.51320 4.51851 4.53522 4.53720 4.54271 4.54743 4.55594 4.57453 4.57638 4.58292 4.59273 4.59357 4.60914 4.62004 4.62181 4.63035 4.64134 4.64441 4.65666 4.67055 4.68000 4.70544 4.71734 4.72892 4.75203 4.76639 4.76904 4.77950 4.78766 4.81038 4.82144 4.83287 4.83506 4.85300 4.86909 4.90727 4.91665 4.94020 4.95067 4.97852 4.98857 5.00276 5.02366 5.05009 5.07611 5.09559 5.11752 5.14555 5.14780 5.17809 5.18947 5.21505 5.23286 5.24121 5.26069 5.26360 5.27862 5.28180 5.29651 5.32306 5.32353 5.34572 5.37965 5.38819 5.41279 5.43125 5.43667 5.45366 5.46743 5.49613 5.52434 5.53439 5.53939 5.54320 5.54966 5.59753 5.60611 5.61792 5.62691 5.64333 5.68348 5.73477 5.74026 5.74124 5.75763 5.76745 5.79253 5.79867 5.80760 5.82227 5.83035 5.84142 5.84968 5.86291 5.86672 5.88232 5.91364 5.92878 5.96256 5.97356 5.97562 5.98492 6.02151 6.05889 6.10495 6.12845 6.14694 6.16634 6.18239 6.21328 6.32160 6.38311 6.40569 6.46428 6.48855 6.55757 6.61414 6.63196 6.64835 6.67225 6.71157 6.74072 6.82131 7.06796 7.10672 7.10817 7.11064 7.12232 7.14033 7.15576 7.17698 7.18370 7.19145 7.22265 7.22987 7.24739 7.25652 7.27235 7.28253 7.29157 7.29309 7.30546 7.31309 7.32231 7.32328 7.32828 7.33622 7.34952 7.36770 7.38184 7.40151 7.42033 7.42214 7.43558 7.45290 7.46206 7.47186 7.48826 7.52364 7.52710 7.52870 7.53912 7.55625 7.57051 7.60530 7.61460 7.62178 7.62890 7.64454 7.66156 7.67692 7.70280 7.75569 7.79775 7.81314 7.83579 7.84021 7.84144 7.85417 7.86589 7.87035 7.88195 7.90418 7.92128 7.92249 7.93841 7.94963 7.97462 7.98198 7.99619 8.03196 8.05229 8.09852 8.11955 8.13456 8.14727 8.16182 8.20800 8.25639 8.27010 8.27483 8.28697 8.31799 8.32624 8.40984 8.41445 8.42725 8.44325 8.45578 8.52589 8.56884 8.63686 8.69332 8.70695 8.77346 8.88141 9.36238 9.36747 10.01722 10.08461 10.13450 10.33957 10.43405 10.47242 10.48753 10.56405 10.61539 10.71877 10.74890 10.93339 10.96166 11.17019 11.22037 11.47297 12.27989 14.44290 14.50749 14.51033 14.51892 14.54821 14.59481 14.61695 14.62035 14.69420 14.90010 14.94356 15.02531 15.03382 15.11713 15.29043 23.88731 24.12194 24.30467 24.38804 24.45784 24.49427 24.55538 24.91509 24.94005 24.96270 24.97242 24.98421 25.09024 25.33026 25.37682 25.39221 25.41485 25.77357 25.79939 26.02527 26.20008 27.05061 27.18619 28.08003 28.42457 36.09348 36.21723 36.30041 50.29618 50.35327 50.37494 216.02750 216.10846 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 Cl Cl O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.533714 -0.313029 -0.683003 -0.654793 -0.795228 -0.394490 -0.512426 -0.724890 1.224738 0.156488 -0.275507 -0.127766 0.178728 -0.557363 0.698038 -0.138404 0.028231 -0.716973 0.240231 0.622355 0.643320 0.341233 -0.003857 0.021120 -0.701939 -0.731409 1.331980 0.150003 0.202259 0.207855 0.172084 0.169807 0.179182 0.156601 0.162659 0.182969 0.156625 0.191401 0.285610 0.241247 0.166308 0.166107 0.168632 0.168545 0.250435 1.00000 23.4032 9.1278 -5.0531 25.6234 -30.3782 -158.7024 -143.6034 48.7123 -32.5596 -1.0609 80.5164 -47.8077 -32.7087 48.7123 -32.5596 -1.0609 1184.5286 52.2436 -10.0146 107.6405 225.4902 -182.1291 59.0315 31.5123 -12.8156 -52.3796 -12636.3150 -2394.3677 -1187.2246 1678.4459 -1382.6366 232.7009 -45.4094 -38.3179 -9.8796 -3160.8163 -2699.0803 -577.4792 -226.2932 -110.0411 149.6137 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON35 APULGAR 2024-11-07T00:00:00.000 0 Single Point difenoconazole_RR CONF94 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.5069778 RMSD=3.668e-09 Dipole=-9.2691179,-1.5519347,-3.6471628 Quadrupole=60.7722014,-35.2738109,-25.4983905,13.5287327,39.9571385,-6.6258031 PG=C01 [X(C19H18Cl2N3O3)] 0 -1.797591983 2.3247125365 2.0322201542 0 7.6306109129 -1.5583586167 -1.2543714268 0 -2.5039933567 -1.236261727 -0.7904162543 0 -3.2251270671 -0.2235702831 1.0978929239 0 3.0187759618 1.2361685392 1.1612124862 0 -4.446702788 0.7772882288 -1.2231031743 0 -5.4653794134 1.2939603752 -0.4730993943 0 -6.2282294766 -0.1079384203 -1.9790400523 0 -2.4297420343 -0.0228963334 -0.0518967814 0 -3.0113693013 -2.2942489912 0.0751277383 0 -3.0521413976 1.0851419085 -0.919346277 0 -3.0609957054 -1.6082444264 1.4396619533 0 -0.9735084763 0.3214058024 0.2882321689 0 -2.1235902774 -3.5172504596 0.0002254613 0 -0.6010942405 1.3331434366 1.1878326552 0 0.0628681092 -0.379797431 -0.3328264201 0 0.7284165808 1.6173682022 1.4650095151 0 1.4047431924 -0.1159148136 -0.0792031384 0 1.7324849272 0.8879690357 0.8285852046 0 -4.9003647832 -0.0732915429 -2.128625955 0 -6.5436401932 0.7426435511 -0.9560458287 0 4.0787820052 0.5515811801 0.5679751925 0 4.5906309194 -0.5794866706 1.1925020822 0 4.6377308308 1.0504037397 -0.6025302607 0 5.686734255 -1.2321802826 0.6330196783 0 5.7340062812 0.4020365552 -1.1670544594 0 6.2420386602 -0.7326157001 -0.5413805952 0 -4.0238165747 -2.5274957444 -0.2687169578 0 -2.5011552845 1.1506191543 -1.8561072842 0 -3.0358120354 2.047967049 -0.4171719349 0 -3.9109358075 -1.9081954378 2.0504327835 0 -2.1292405293 -1.7541485868 1.9978243095 0 -1.1086348769 -3.2808818481 0.3287252715 0 -2.084671939 -3.9042405982 -1.0209130157 0 -2.526378324 -4.3030142412 0.6466906671 0 -0.1933119306 -1.1619756418 -1.0341143286 0 0.9987171082 2.3957782344 2.1666078885 0 2.1746691483 -0.6873216691 -0.5799024669 0 -4.312235099 -0.6248743958 -2.8424543443 0 -7.5484677813 0.9240856978 -0.6118184316 0 4.13552071 -0.9429791939 2.1059675732 0 4.2180278087 1.9357080986 -1.0647685965 0 6.100809447 -2.1129020747 1.1071312442 0 6.1841025462 0.7772867245 -2.0774057772 0 -6.8738383202 -0.6594584291 -2.5364099312