Gaussian 16 GINC-ESTREMERA APULGAR Optimization isopyrazam_anti CONF15 octanol EM64L-G16RevC.01 24-Jul-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 49 49 95 95 710 (5D, 7F) 6-311+G(d,p) 141 141 C1[X(C20H23F2N3O)] C1[X(C20H23F2N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 336.23030639999973 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9051,-1.2174,-2.3407;-2.8317,.7383,-2.5888;-.8823,.3078,1.8058;-.7813,1.0031,-.3476;-4.7195,-.9413,.9162;-4.6345,-1.01,-.4036;3.2546,-.7686,-.0287;1.8885,-.469,.6362;3.9017,.5367,.4925;2.3024,-.2808,2.1178;3.6861,.403,2.0182;1.6369,.9115,.0919;2.888,1.5355,.0084;3.9386,-2.0823,.3433;.4998,1.589,-.3158;3.0288,2.8247,-.4622;5.3264,-2.1581,-.2859;3.0898,-3.2734,-.0909;.64,2.8924,-.8063;1.8824,3.4994,-.8796;-1.389,.3982,.6999;-2.7345,-.1524,.4478;-3.4456,-.5361,-.7138;-3.6103,-.4459,1.4727;-3.0665,-.5384,-2.1478;-5.9154,-1.3762,1.6023;3.1593,-.7354,-1.1209;1.0943,-1.1951,.4763;4.9291,.7424,.1944;2.3685,-1.2464,2.6224;1.573,.314,2.6628;3.7167,1.3729,2.5155;4.4715,-.2075,2.4672;4.0624,-2.1424,1.4291;4.0016,3.2959,-.5296;5.8184,-3.1012,-.0403;5.2716,-2.0904,-1.3754;5.9795,-1.3556,.0611;3.5849,-4.2164,.1489;2.1177,-3.2862,.4046;2.9104,-3.2614,-1.1691;-.2396,3.431,-1.1391;1.9577,4.5059,-1.2706;-1.3516,1.2564,-1.1392;-3.5087,-.3229,2.539;-3.8463,-.9747,-2.772;-5.6793,-2.1705,2.3071;-6.3707,-.5451,2.137;-6.6174,-1.752,.865; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4016953/Gau-33166.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4016953/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isopyrazam_anti/octano #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 isopyrazam_anti CONF15 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 19 19 16 14 14 14 12 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 1 1 1 1 1 18.9984033 18.9984033 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 2 2 2 0 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 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 4 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 14 15 16 16 17 17 17 18 18 18 19 19 20 21 22 22 23 24 25 26 26 26 25 25 21 15 21 44 6 24 26 23 8 9 14 27 10 12 28 11 13 29 11 30 31 32 33 13 15 16 17 18 34 19 20 35 36 37 38 39 40 41 20 42 43 22 23 24 25 45 46 47 48 49 1.3591 1.371 1.2198 1.409 1.3538 1.0079 1.3244 1.3362 1.4457 1.3169 1.5486 1.5473 1.5271 1.0969 1.5498 1.5051 1.0879 1.5467 1.5032 1.0894 1.5467 1.0915 1.0876 1.0904 1.0914 1.4006 1.385 1.3796 1.5257 1.5256 1.0945 1.3997 1.3941 1.083 1.0917 1.093 1.0913 1.0917 1.0912 1.093 1.3846 1.0837 1.0825 1.4755 1.415 1.3797 1.4832 1.0782 1.09 1.0879 1.0881 1.0852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 15 15 21 6 6 24 5 8 8 8 9 9 14 7 7 7 10 10 12 7 7 7 11 11 13 8 8 8 11 11 30 9 9 9 10 10 32 8 8 13 9 9 12 7 7 7 17 17 18 4 4 12 13 13 20 14 14 14 36 36 37 14 14 14 39 39 40 15 15 20 16 16 19 3 3 4 21 21 23 6 6 22 5 5 22 1 1 1 2 2 23 5 5 5 47 47 48 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 21 44 44 24 26 26 23 9 14 27 14 27 27 10 12 28 12 28 28 11 13 29 13 29 29 11 30 31 30 31 31 10 32 33 32 33 33 13 15 15 12 16 16 17 18 34 18 34 34 12 19 19 20 35 35 36 37 38 37 38 38 39 40 41 40 41 41 20 42 42 19 43 43 4 22 22 23 24 24 22 25 25 22 45 45 2 23 46 23 46 46 47 48 49 48 49 49 125.2036 115.3183 117.775 112.3925 120.6948 126.9126 105.9057 93.5039 117.1938 110.1826 117.1542 110.2515 107.9085 101.4387 99.7665 116.8598 106.201 114.6138 115.9125 101.597 99.7938 117.4889 106.326 114.6851 114.9894 103.3624 110.5334 111.4937 111.5118 112.9818 107.0193 103.0835 111.6571 110.7223 112.8942 111.7172 106.8476 106.3144 133.815 119.8628 106.687 131.45 121.859 110.4675 110.6761 109.845 110.4832 107.6704 107.6069 123.3496 118.0578 118.4495 118.0622 121.2949 120.6277 111.1031 111.2499 112.1319 107.4843 107.0926 107.543 111.0705 112.0616 111.3171 107.0997 107.4913 107.5668 121.1068 119.281 119.6112 120.6535 120.061 119.2847 123.2443 120.4014 116.3516 134.407 122.0918 103.4813 110.9708 117.254 131.7297 107.2457 122.1691 130.5822 105.8583 110.885 109.2771 110.6861 108.1198 111.8019 110.3385 110.4591 108.4717 109.2775 109.1326 109.133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 21 21 44 44 15 15 44 44 24 26 6 6 26 26 6 6 6 24 24 24 5 5 9 9 9 14 14 14 27 27 27 8 8 8 14 14 14 27 27 27 8 8 8 9 9 9 27 27 27 7 7 7 12 12 12 28 28 28 7 7 10 10 28 28 7 7 7 13 13 13 29 29 29 7 7 11 11 29 29 8 8 8 30 30 30 31 31 31 8 8 15 15 8 8 13 13 9 9 12 12 7 7 7 18 18 18 34 34 34 7 7 7 17 17 17 34 34 34 4 4 12 12 13 13 35 35 15 15 42 42 3 3 4 4 21 21 24 24 21 21 23 23 6 6 6 22 22 22 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 15 15 15 15 21 21 21 21 6 6 24 24 24 24 26 26 26 26 26 26 23 23 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 12 19 12 19 3 22 3 22 23 23 22 45 22 45 47 48 49 47 48 49 22 25 10 12 28 10 12 28 10 12 28 11 13 29 11 13 29 11 13 29 17 18 34 17 18 34 17 18 34 11 30 31 11 30 31 11 30 31 13 15 13 15 13 15 10 32 33 10 32 33 10 32 33 12 16 12 16 12 16 9 32 33 9 32 33 9 32 33 9 16 9 16 4 19 4 19 20 35 20 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 20 42 20 42 19 43 19 43 16 43 16 43 23 24 23 24 6 25 6 25 5 45 5 45 1 2 46 1 2 46 54.6715 -129.752 -140.6025 34.974 0.7039 -179.8982 -163.6829 15.715 -0.5793 179.4835 0.6791 -179.8866 -179.3884 0.046 121.097 -117.9665 1.6013 -58.8305 62.1061 -178.3261 0.2503 178.0835 -55.918 52.9674 178.7156 67.1425 176.0279 -58.224 -168.996 -60.1106 65.6375 56.3341 -52.7302 -177.6952 -66.7575 -175.8218 59.2132 169.3524 60.2881 -64.6768 -174.3974 62.9133 -55.7672 -64.4743 172.8364 54.1558 60.5959 -62.0934 179.2261 35.4152 -84.0199 157.0724 -68.4134 172.1516 53.2438 162.266 42.831 -76.0768 -34.9722 143.9738 70.0723 -110.9817 -161.3655 17.5804 -36.0998 -157.5675 83.5097 67.849 -53.6187 -172.5415 -163.9001 74.6322 -44.2906 34.4658 -144.7911 -70.7902 109.9528 161.1381 -18.1189 0.3697 120.9955 -118.5504 119.129 -120.2452 0.2089 -120.281 0.3448 120.7989 0.3315 179.6758 -178.7915 0.5528 -3.1873 -178.7474 175.6462 0.0861 178.2064 -0.386 -0.9557 -179.5481 -179.0493 -59.339 61.1447 -56.2474 63.4629 -176.0534 61.0037 -179.2859 -58.8022 178.5409 -61.714 58.7988 55.8608 175.6059 -63.8813 -61.4295 58.3156 178.8284 -176.091 3.5447 -0.2933 179.3425 0.7373 -178.9395 179.3395 -0.3373 -0.1242 179.5551 -179.7588 -0.0795 -159.9482 18.135 20.6356 -161.2812 178.4714 1.0528 0.1413 -177.2773 -179.0659 1.5645 -0.474 -179.8435 -123.7866 119.0386 -1.5645 53.5019 -63.6729 175.724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 736 A 710 A 1120 736 2412.6367097600 49 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= 710 RedAO= T EigKep= 1.07D-06 NBF= 710 NBsUse= 706 1.00D-06 EigRej= 4.61D-07 NBFU= 706 Berny optimization. local minimum Step number 30 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00349 0.00414 0.00427 0.00444 0.00470 0.00764 0.00950 0.01092 0.01452 0.01589 0.01672 0.01872 0.01999 0.02033 0.02109 0.02160 0.02176 0.02229 0.02246 0.02293 0.02349 0.02422 0.02635 0.02832 0.03069 0.03255 0.03518 0.03773 0.04284 0.04373 0.04497 0.04641 0.04798 0.04848 0.05055 0.05129 0.05173 0.05310 0.05471 0.05478 0.05522 0.05590 0.05592 0.06762 0.06790 0.06964 0.07726 0.07755 0.07942 0.08218 0.09031 0.09534 0.10604 0.11635 0.11797 0.12589 0.15217 0.15531 0.15882 0.15994 0.15997 0.16000 0.16000 0.16003 0.16004 0.16009 0.16025 0.16098 0.16421 0.16533 0.16662 0.16755 0.17461 0.18190 0.22088 0.22652 0.22759 0.22933 0.23418 0.23550 0.23954 0.24214 0.24408 0.24881 0.25013 0.25722 0.25753 0.27029 0.27703 0.28101 0.28478 0.29616 0.29822 0.29850 0.30484 0.32156 0.32482 0.33579 0.34033 0.34468 0.34478 0.34513 0.34605 0.34613 0.34634 0.34665 0.34686 0.34715 0.34755 0.34796 0.34877 0.35060 0.35095 0.35209 0.35284 0.35452 0.35552 0.35633 0.35703 0.36055 0.36234 0.38705 0.39044 0.39702 0.42903 0.44894 0.45116 0.45443 0.46691 0.47180 0.48165 0.49312 0.50447 0.52087 0.54330 0.55654 0.58700 0.61318 0.94605 1.92089 -5.45238593e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 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 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 2.60966 2.63375 2.33250 2.69179 2.57077 1.91128 2.54236 2.54442 2.75417 2.51738 2.95349 2.95347 2.90201 2.07274 2.95290 2.85612 2.05549 2.95115 2.85926 2.05777 2.94654 2.06451 2.05762 2.06314 2.06470 2.65938 2.62454 2.61956 2.90069 2.90070 2.06879 2.65419 2.65031 2.05041 2.06879 2.07159 2.06670 2.06884 2.06637 2.07154 2.63189 2.05020 2.04978 2.79780 2.68498 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-0.00016 -0.00019 0.00009 0.00006 0.00025 0.00025 0.00001 0.00000 0.00009 -0.00010 -0.00009 0.00005 0.00012 0.00026 0.00017 0.00015 0.00018 -0.00005 -0.00007 -0.00004 -0.00006 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00009 -0.00008 -0.00008 -0.00008 -0.00008 -0.00007 -0.00008 -0.00007 -0.00007 0.00002 0.00000 0.00002 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00000 0.00003 0.00001 0.00005 0.00003 0.00002 0.00003 0.00003 0.00001 0.00003 0.00002 0.00000 0.00002 -0.00000 -0.00007 -0.00000 -0.00007 0.00000 -0.00006 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00005 -0.00004 0.00002 -0.00008 -0.00005 -0.00004 -0.00000 0.00005 0.00006 -0.00002 -0.00002 -0.00004 -0.00005 -0.00004 -0.00005 -0.00006 -0.00005 -0.00005 -0.00005 -0.00005 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00016 0.00018 0.00016 0.00019 0.00003 -0.00003 0.00001 -0.00004 0.00003 -0.00012 0.00004 -0.00011 -0.00045 -0.00044 -0.00045 -0.00039 -0.00038 -0.00039 2.60968 2.63375 2.33251 2.69179 2.57076 1.91128 2.54237 2.54442 2.75416 2.51738 2.95348 2.95348 2.90201 2.07274 2.95292 2.85612 2.05548 2.95115 2.85926 2.05776 2.94652 2.06451 2.05762 2.06314 2.06470 2.65937 2.62454 2.61956 2.90069 2.90070 2.06879 2.65418 2.65031 2.05041 2.06879 2.07159 2.06670 2.06884 2.06637 2.07154 2.63189 2.05020 2.04978 2.79778 2.68495 2.62272 2.80924 2.03728 2.05810 2.05714 2.06118 2.06100 2.17191 2.03188 2.06675 1.95860 2.09460 2.22998 1.83935 1.62847 2.05267 1.91784 2.05549 1.91785 1.87955 1.77197 1.73775 2.04781 1.85688 2.00091 2.01360 1.77262 1.73982 2.04718 1.85939 2.00122 2.00959 1.80172 1.92285 1.93743 1.94628 1.97477 1.88080 1.80092 1.94378 1.92626 1.96708 1.94773 1.87856 1.86452 2.32214 2.09645 1.85775 2.30742 2.11799 1.92972 1.92989 1.91337 1.92837 1.88027 1.88085 2.12590 2.08141 2.07411 2.06470 2.11439 2.10388 1.93481 1.93395 1.95241 1.87988 1.87843 1.88153 1.93471 1.95213 1.93405 1.87881 1.88014 1.88118 2.10494 2.07880 2.09944 2.10797 2.09294 2.08227 2.14364 2.10458 2.03497 2.32790 2.14512 1.80934 1.94196 2.04586 2.29454 1.87547 2.13370 2.27399 1.83470 1.94156 1.89663 1.93654 1.88172 1.96691 1.89319 1.91329 1.91090 1.91549 1.91505 1.91576 1.01829 -2.18795 -2.29679 0.78015 0.07443 -3.07052 -2.89047 0.24777 -0.01015 3.13481 0.01097 -3.13586 -3.13430 0.00205 3.12116 -1.07070 1.03179 -0.01649 2.07483 -2.10587 0.00537 3.10824 -0.98034 0.92298 3.10787 1.18108 3.08440 -1.01389 -2.94438 -1.04105 1.14384 0.98177 -0.92492 -3.10594 -1.17743 -3.08413 1.01804 2.94579 1.03909 -1.14192 -3.04325 1.09855 -0.97275 -1.11604 3.02576 0.95445 1.06302 -1.07836 3.13352 0.62508 -1.45518 2.74604 -1.18476 3.01817 0.93620 2.85079 0.77053 -1.31144 -0.60790 2.51973 1.22673 -1.92882 -2.81624 0.31139 -0.62710 -2.74168 1.45604 1.18592 -0.92867 -3.01413 -2.85267 1.31593 -0.76954 0.60922 -2.52413 -1.22749 1.92235 2.81599 -0.31735 0.00113 2.09983 -2.06711 2.06512 -2.11937 -0.00312 -2.09442 0.00428 2.12053 -0.00066 3.13378 -3.13046 0.00398 -0.03684 -3.11404 3.08930 0.01210 3.11408 -0.00563 -0.01825 -3.13796 -3.12134 -1.03501 1.06509 -0.97907 1.10726 -3.07582 1.07133 -3.12553 -1.02542 3.11631 -1.06990 1.02965 0.97414 3.07112 -1.11252 -1.07590 1.02107 3.12062 -3.09256 0.04596 -0.01368 3.12484 0.01661 -3.12142 3.13645 -0.00158 -0.00077 3.13728 -3.13926 -0.00121 -2.72475 0.36569 0.42011 -2.77263 3.09834 0.00271 0.00094 -3.09469 -3.11026 0.03714 -0.00692 3.14048 -2.14901 2.09822 -0.01390 0.94442 -1.09153 3.07952 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000014 0.001276 0.000242 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.694986e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 4 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 14 15 16 16 17 17 17 18 18 18 19 19 20 21 22 22 23 24 25 26 26 26 25 25 21 15 21 44 6 24 26 23 8 9 14 27 10 12 28 11 13 29 11 30 31 32 33 13 15 16 17 18 34 19 20 35 36 37 38 39 40 41 20 42 43 22 23 24 25 45 46 47 48 49 1.381 1.3937 1.2343 1.4244 1.3604 1.0114 1.3454 1.3464 1.4574 1.3321 1.5629 1.5629 1.5357 1.0968 1.5626 1.5114 1.0877 1.5617 1.5131 1.0889 1.5592 1.0925 1.0888 1.0918 1.0926 1.4073 1.3888 1.3862 1.535 1.535 1.0948 1.4045 1.4025 1.085 1.0948 1.0962 1.0936 1.0948 1.0935 1.0962 1.3927 1.0849 1.0847 1.4805 1.4208 1.3879 1.4866 1.0781 1.0891 1.0886 1.0907 1.0906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 15 15 21 6 6 24 5 8 8 8 9 9 14 7 7 7 10 10 12 7 7 7 11 11 13 8 8 8 11 11 30 9 9 9 10 10 32 8 8 13 9 9 12 7 7 7 17 17 18 4 4 12 13 13 20 14 14 14 36 36 37 14 14 14 39 39 40 15 15 20 16 16 19 3 3 4 21 21 23 6 6 22 5 5 22 1 1 1 2 2 23 5 5 5 47 47 48 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 21 44 44 24 26 26 23 9 14 27 14 27 27 10 12 28 12 28 28 11 13 29 13 29 29 11 30 31 30 31 31 10 32 33 32 33 33 13 15 15 12 16 16 17 18 34 18 34 34 12 19 19 20 35 35 36 37 38 37 38 38 39 40 41 40 41 41 20 42 42 19 43 43 4 22 22 23 24 24 22 25 25 22 45 45 2 23 46 23 46 46 47 48 49 48 49 49 124.4386 116.4184 118.4161 112.2193 120.0135 127.7668 105.3872 93.304 117.6095 109.8839 117.7705 109.8847 107.6906 101.5266 99.5658 117.3314 106.3918 114.6434 115.3704 101.5628 99.6847 117.2942 106.5365 114.661 115.1408 103.2307 110.1713 111.0076 111.5128 113.146 107.762 103.1853 111.3698 110.3671 112.7048 111.5964 107.634 106.8292 133.0482 120.118 106.4409 132.2062 121.3513 110.5648 110.5752 109.6281 110.4876 107.7316 107.7646 121.8038 119.2574 118.8376 118.299 121.1461 120.5428 110.8563 110.8071 111.8649 107.7092 107.6262 107.8036 110.8507 111.8491 110.8133 107.6477 107.7241 107.7836 120.6039 119.1069 120.289 120.7782 119.9159 119.3056 122.8212 120.5819 116.5966 133.3782 122.9077 103.667 111.2658 117.2206 131.466 107.4571 122.2503 130.2917 105.1211 111.2435 108.6682 110.9549 107.8147 112.6958 108.4731 109.6236 109.4854 109.7497 109.7246 109.764 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 21 21 44 44 15 15 44 44 24 26 6 6 26 26 6 6 6 24 24 24 5 5 9 9 9 14 14 14 27 27 27 8 8 8 14 14 14 27 27 27 8 8 8 9 9 9 27 27 27 7 7 7 12 12 12 28 28 28 7 7 10 10 28 28 7 7 7 13 13 13 29 29 29 7 7 11 11 29 29 8 8 8 30 30 30 31 31 31 8 8 15 15 8 8 13 13 9 9 12 12 7 7 7 18 18 18 34 34 34 7 7 7 17 17 17 34 34 34 4 4 12 12 13 13 35 35 15 15 42 42 3 3 4 4 21 21 24 24 21 21 23 23 6 6 6 22 22 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 15 15 15 15 21 21 21 21 6 6 24 24 24 24 26 26 26 26 26 26 23 23 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 12 19 12 19 3 22 3 22 23 23 22 45 22 45 47 48 49 47 48 49 22 25 10 12 28 10 12 28 10 12 28 11 13 29 11 13 29 11 13 29 17 18 34 17 18 34 17 18 34 11 30 31 11 30 31 11 30 31 13 15 13 15 13 15 10 32 33 10 32 33 10 32 33 12 16 12 16 12 16 9 32 33 9 32 33 9 32 33 9 16 9 16 4 19 4 19 20 35 20 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 20 42 20 42 19 43 19 43 16 43 16 43 23 24 23 24 6 25 6 25 5 45 5 45 1 2 46 1 2 58.3529 -125.3495 -131.6014 44.6961 4.2498 -175.942 -165.6123 14.1959 -0.5868 179.6167 0.6337 -179.6742 -179.5892 0.1029 178.8196 -61.3555 59.1065 -0.9421 118.8828 -120.6552 0.3115 178.0899 -56.1698 52.8831 178.0675 67.6701 176.723 -58.0926 -168.7002 -59.6473 65.5371 56.2524 -52.9944 -177.9572 -67.4612 -176.708 58.3292 168.7821 59.5353 -65.4275 -174.3604 62.9471 -55.7301 -63.9398 173.3677 54.6905 60.9111 -61.7814 179.5413 35.8134 -83.3757 157.3357 -67.8829 172.928 53.6394 163.3378 44.1487 -75.1399 -34.8305 144.3675 70.2869 -110.5151 -161.359 17.8389 -35.9319 -157.0881 83.4228 67.9466 -53.2095 -172.6986 -163.4469 75.397 -44.0921 34.9058 -144.618 -70.3295 110.1467 161.3444 -18.1794 0.0664 120.3125 -118.4353 118.3235 -121.4304 -0.1782 -120.0006 0.2455 121.4976 -0.0373 179.5496 -179.3598 0.2272 -2.1063 -178.4189 177.0062 0.6936 178.4207 -0.3258 -1.0445 -179.791 -178.8373 -59.2991 61.0277 -56.0937 63.4445 -176.2287 61.3853 -179.0765 -58.7497 178.5519 -61.3002 58.9947 55.8144 175.9623 -63.7428 -61.6443 58.5036 178.7986 -177.1918 2.6327 -0.7836 179.0409 0.9511 -178.8448 179.7055 -0.0904 -0.0446 179.7525 -179.8671 -0.0699 -156.126 20.9421 24.0612 -158.8707 177.52 0.1567 0.053 -177.3104 -178.2061 2.1353 -0.3989 179.9425 -123.103 120.2446 -0.7706 54.1337 -62.5186 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0540098827 PCM SMD-Coulomb. 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2.494406 7.600665 2.509562 3.120865 3.745007 0.000000 4.638470 6.548210 5.094038 5.200765 7.106898 6.849826 2.802524 2.854283 4.247792 3.503568 4.365694 4.253351 4.923703 2.191164 5.195668 6.265257 3.486464 1.093474 6.481714 6.930435 5.129415 5.674030 5.971817 6.484532 5.861707 8.245188 3.147257 2.358701 4.939959 3.063399 4.321913 5.403287 4.436636 2.488244 6.943960 3.745184 3.822241 4.345745 1.766373 0.000000 4.814838 6.648642 6.204740 5.691581 8.166978 7.665149 2.769745 3.502262 4.284405 4.519001 4.959080 4.555039 4.953828 2.180287 5.492994 6.141455 2.806072 1.096212 6.578863 6.853892 6.011375 6.598749 6.672748 7.623523 6.171099 9.398393 2.537421 3.244420 4.702669 4.365819 5.445586 6.013043 5.040849 3.061679 6.697373 3.128084 2.642590 3.823475 1.769445 1.769060 0.000000 5.316480 4.251262 4.275893 2.645404 6.696187 6.461215 5.599226 4.792658 5.340554 5.577755 5.910250 3.384685 3.857398 7.105275 2.152266 3.413213 7.973464 7.574268 1.084919 2.154288 3.732590 4.721680 5.280635 5.807075 5.206169 8.038083 5.390741 5.064137 6.017200 6.565651 5.257643 5.792951 6.992622 7.530316 4.309906 9.015521 7.829608 7.985347 8.666223 7.288550 7.398716 0.000000 7.144285 6.426677 5.857273 4.582776 8.989885 8.786429 5.601011 5.348837 4.788421 5.913868 5.575679 3.868120 3.381038 7.106598 3.406730 2.158917 7.575790 7.978079 2.143632 1.084695 5.658099 6.895661 7.541523 7.984959 7.349851 10.348492 5.393224 6.029557 5.053540 6.995918 5.798321 5.256721 6.561967 7.528409 2.494852 8.667229 7.407750 7.283779 9.019199 7.992820 7.833989 2.470869 0.000000 2.862713 2.104366 3.155695 1.011406 4.549174 4.087399 5.080361 3.988418 5.529582 5.075571 5.985886 3.229000 4.416063 6.335294 2.081812 4.759613 7.475755 6.292635 2.702237 4.041128 2.045270 2.556026 2.809900 3.874072 2.695533 5.981999 4.852058 3.674730 6.435537 5.771708 4.847966 6.251681 6.969629 6.800350 5.824129 8.373927 7.342398 7.825089 7.342343 5.762590 6.066280 2.588085 4.764527 0.000000 5.242573 5.304291 2.851140 4.204690 2.127057 3.249741 7.343767 5.798804 7.794616 5.859829 7.277202 5.887320 7.173725 8.080740 5.315302 7.874172 9.582135 7.846265 6.230012 7.446122 2.920118 2.241357 3.273068 1.078084 4.726480 2.824590 7.724346 5.215030 8.879219 6.004185 5.118124 7.411883 8.015486 7.967531 8.901564 10.201140 9.904597 9.961258 8.601604 6.864106 8.145956 6.172521 8.223539 4.565592 0.000000 2.013966 2.014292 5.602245 4.372778 3.833580 2.522607 7.259234 6.350360 8.299353 7.554062 8.755097 6.309640 7.581827 7.984421 5.595402 8.178097 9.133292 7.197776 6.363315 7.617079 4.463146 3.519612 2.155332 4.315019 1.089101 4.905705 6.873915 5.488683 9.189924 7.810208 7.504234 9.307393 9.523398 8.541859 9.206351 9.757660 8.868274 9.844361 7.983776 6.518788 6.745372 6.162110 8.310365 3.728843 5.391942 0.000000 6.378836 6.404902 5.285284 6.299962 2.077162 3.309916 9.478379 7.992091 10.115163 8.140609 9.625478 8.194835 9.537361 10.055614 7.572124 10.254189 11.570987 9.543627 8.459396 9.753154 5.132925 3.954318 4.199218 2.627253 5.605904 1.088592 9.779923 7.234721 11.203401 8.119222 7.483362 9.835083 10.289559 9.963215 11.304151 12.084852 11.853178 12.076778 10.172397 8.491660 9.777584 8.258751 10.489546 6.396622 2.488747 5.830171 0.000000 6.121867 5.780735 6.081342 6.484018 2.093221 2.738374 10.061343 8.634981 10.774813 9.064880 10.520097 8.676548 10.049593 10.737889 7.865468 10.656156 12.200297 10.132134 8.624102 9.992594 5.576164 4.190283 3.904052 3.202924 5.077385 1.090727 10.176515 7.826136 11.844775 9.151882 8.481128 10.768022 11.266216 10.815026 11.732808 12.764465 12.330338 12.761990 10.816204 9.127912 10.178208 8.256589 10.647427 6.298024 3.554555 5.041464 1.782459 0.000000 5.776119 6.094731 5.959656 6.601345 2.091425 2.721267 9.524218 8.164934 10.402431 8.545225 10.075950 8.514462 9.910808 9.965072 7.956310 10.722145 11.440681 9.203565 8.947118 10.271685 5.572864 4.196043 3.898235 3.210399 5.049869 1.090636 9.704738 7.249181 11.472740 8.432057 8.085279 10.459577 10.690190 9.985052 11.792644 11.877160 11.631440 12.085726 9.753420 8.155238 9.320294 8.783267 11.060628 6.560033 3.568687 4.990170 1.782110 1.784287 0.000000 C20H23F2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.23030639999973 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8716,-.9943,2.2419;2.756,1.0079,2.4921;.9244,.433,-1.9314;.8234,1.2466,.1952;4.8198,-.7169,-.953;4.6949,-.7761,.3852;-3.0457,-.878,.3328;-1.7091,-.5658,-.4145;-3.8242,.2664,-.393;-2.1531,-.6778,-1.9085;-3.6044,-.108,-1.8932;-1.5922,.9107,-.1138;-2.9007,1.4284,-.0994;-3.6052,-2.3041,.2248;-.5102,1.744,.1389;-3.1433,2.7685,.1595;-4.9825,-2.3953,.8963;-2.6338,-3.3136,.8522;-.75,3.0988,.4211;-2.0486,3.602,.4313;1.4439,.5916,-.823;2.8004,.0676,-.5449;3.4787,-.3004,.6481;3.7139,-.2295,-1.5466;3.046,-.2884,2.0702;6.0534,-1.1597,-1.5904;-2.9415,-.6407,1.3986;-.8394,-1.1648,-.1537;-4.8647,.4197,-.1107;-2.1361,-1.722,-2.2293;-1.481,-.1197,-2.5584;-3.7223,.7623,-2.5418;-4.334,-.8574,-2.2089;-3.7298,-2.5714,-.8294;-4.1538,3.1634,.1731;-5.3767,-3.4151,.8401;-4.9182,-2.1205,1.9556;-5.7114,-1.7319,.4223;-3.0398,-4.329,.8006;-1.6659,-3.3173,.3433;-2.4559,-3.0786,1.908;.0909,3.7503,.6346;-2.2099,4.6508,.6559;1.3772,1.533,.9915;3.6368,-.1175,-2.616;3.7996,-.6967,2.7422;5.9435,-1.0505,-2.6679;6.8863,-.5481,-1.2411;6.2353,-2.2063,-1.3431; 0.3285778 0.1207017 0.1113274 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= 726 726 726 726 726 MxSgAt= 49 MxSgA2= 49. 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= 710 RedAO= T EigKep= 1.14D-06 NBF= 710 NBsUse= 706 1.00D-06 EigRej= 5.28D-07 NBFU= 706 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= 726 726 726 726 726 MxSgAt= 49 MxSgA2= 49. 1 1.69039669e+00 -5.57256703e-01 -3.70439449e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 9 9 8 7 7 7 6 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 1 1 1 1 1 0.013265795 -0.007769686 -0.003935392 0.003151163 0.013949098 -0.006198577 0.009411674 -0.001319922 0.018355197 -0.001980677 -0.000611288 -0.003549828 -0.006984180 -0.002161196 0.010899097 -0.012390437 -0.006423199 -0.014386721 0.001681666 -0.003549872 -0.003920394 -0.007372931 -0.004364098 -0.001641147 0.007152721 0.003436008 -0.002203228 -0.003462061 -0.002057731 0.007578868 0.004414991 0.001959242 0.006627979 -0.002469328 -0.001333109 -0.000293031 0.003067696 0.001816420 -0.000802998 0.000730393 -0.001414372 0.001546141 0.003236576 0.002612970 -0.000571395 0.004281076 0.002069128 -0.000230902 0.004401401 -0.000247870 -0.000553732 -0.002610004 -0.003577837 0.000048124 -0.003899018 0.003590769 -0.002059692 0.000502770 0.004900997 -0.001603782 -0.009189186 -0.001313427 -0.010579299 0.004440242 0.001549702 0.000154980 0.009196279 0.003339593 -0.005929863 0.004121254 0.003065207 0.009974561 -0.013917009 -0.005080269 0.005678270 -0.007273961 -0.002749739 0.003985339 0.000025189 -0.000069515 -0.000146166 -0.000421957 0.000975821 -0.000005379 -0.000176059 -0.000089186 -0.000156117 0.000155128 -0.001115403 -0.000147664 -0.001031264 0.000858095 -0.000139117 -0.000425038 0.001359602 0.000041312 0.000793665 -0.000968328 -0.000002102 -0.000097935 0.000141697 0.000091336 0.001381294 0.000366590 0.000080809 0.000560165 -0.002140685 0.000473711 -0.000697494 0.000147888 -0.002189608 0.000630797 0.001583943 0.000669416 0.001446434 -0.001704501 0.000372352 -0.001543996 0.000432381 0.000752589 -0.000031488 0.000560646 -0.002204121 -0.001429183 -0.000146332 -0.000339842 0.000132125 0.001514365 -0.000574826 -0.001720068 0.000163164 -0.002517035 0.000334314 0.000003700 -0.000051099 0.000315341 -0.000384760 -0.000813598 0.001316889 -0.001528844 0.001380867 -0.000303609 0.002233397 0.000879714 -0.000720152 -0.000509253 -0.001844007 0.018355197 0.004416344 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1215.55657092869 -1215.55657273256 -0.000001803876 -1215.55657274746 -0.000000014894 -1215.55657275155 -0.000000004095 -1215.55657275184 -0.000000000292 -1215.55657275195 -0.000000000108 -1215.55657275187 0.000000000079 -1215.55657275 7 1.210491961835e+03 -7.659113547196e+03 2.823320663566e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323523334 LenY= 11322980902 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) PT156895.400S 2022-07-24T10:06:54.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 F F O N N N C 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 H H H H H -0.098088 -0.122988 -0.387081 0.105432 0.138794 -0.198753 -0.130998 0.178929 0.522078 -0.506223 -0.527681 -0.121906 -0.282520 0.103492 -0.100935 -0.063700 -0.597356 -0.577821 -0.084935 -0.183421 -0.664097 1.018513 -0.856437 0.043504 -0.136892 -0.318492 0.144403 0.157669 0.143030 0.156776 0.159816 0.149287 0.158769 0.142441 0.140504 0.145849 0.146606 0.144093 0.146258 0.145402 0.147688 0.146337 0.154953 0.320557 0.179511 0.235578 0.192547 0.193716 0.197792 -0.00000 -24.70279 -24.69981 -19.10048 -14.41584 -14.35705 -14.34992 -10.35068 -10.29320 -10.22693 -10.22632 -10.21669 -10.21203 -10.19751 -10.17385 -10.17321 -10.17284 -10.17256 -10.17100 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0.53247 0.53491 0.53705 0.54991 0.55680 0.55810 0.56467 0.57156 0.57641 0.58394 0.58757 0.59237 0.59539 0.60240 0.60986 0.61356 0.61562 0.62129 0.62435 0.62960 0.63672 0.64547 0.64731 0.65031 0.66309 0.66719 0.66961 0.67151 0.67551 0.67994 0.68328 0.68684 0.69386 0.69975 0.70262 0.70411 0.70934 0.71201 0.71381 0.71911 0.71990 0.72447 0.72521 0.72993 0.73473 0.73628 0.73928 0.74941 0.75478 0.75661 0.75775 0.76331 0.77015 0.77439 0.77856 0.78050 0.78478 0.79623 0.79654 0.80315 0.80500 0.81538 0.81902 0.82341 0.83034 0.83479 0.84158 0.84754 0.85631 0.86266 0.86652 0.87360 0.87595 0.88675 0.88817 0.89247 0.90114 0.90485 0.91077 0.91938 0.93752 0.94024 0.94800 0.95652 0.96041 0.97178 0.98644 0.99072 0.99947 1.00530 1.01110 1.01535 1.02558 1.03156 1.03516 1.05078 1.05490 1.07459 1.07775 1.07982 1.08529 1.09745 1.10818 1.11646 1.12178 1.12985 1.14933 1.15365 1.15856 1.17109 1.18793 1.19243 1.19842 1.21572 1.22726 1.22918 1.23046 1.25791 1.26188 1.28916 1.29842 1.30688 1.31240 1.31952 1.32866 1.34753 1.35095 1.36236 1.37093 1.37566 1.38139 1.39378 1.41438 1.42999 1.43613 1.44034 1.44639 1.45006 1.45398 1.46584 1.47027 1.48220 1.48920 1.50015 1.50615 1.50964 1.51765 1.52106 1.52390 1.53240 1.53898 1.54319 1.54897 1.55228 1.55661 1.56249 1.56941 1.57397 1.57696 1.58285 1.59065 1.59651 1.60030 1.61040 1.61500 1.62391 1.63005 1.63301 1.63715 1.64425 1.65355 1.65648 1.66265 1.66427 1.66801 1.68242 1.68744 1.69563 1.70731 1.71015 1.72284 1.72711 1.72970 1.73218 1.73830 1.75196 1.75731 1.76746 1.76806 1.78115 1.78516 1.78899 1.79658 1.79988 1.82039 1.82219 1.82553 1.83562 1.84114 1.84166 1.85047 1.85538 1.86501 1.87397 1.88169 1.89377 1.89889 1.90574 1.91483 1.92258 1.92647 1.94088 1.94487 1.94567 1.95506 1.95705 1.96905 1.97686 1.98240 1.99746 1.99969 2.00867 2.01139 2.01230 2.03353 2.04187 2.04634 2.05916 2.06053 2.06854 2.07164 2.08463 2.09688 2.10312 2.11568 2.13027 2.13635 2.16106 2.16565 2.16920 2.17167 2.18146 2.18882 2.19959 2.20643 2.21815 2.23360 2.25137 2.26126 2.27570 2.28820 2.29255 2.30298 2.31462 2.33524 2.33728 2.34683 2.35253 2.37327 2.38100 2.39252 2.40418 2.42167 2.43488 2.44645 2.45316 2.45670 2.46866 2.47360 2.47857 2.47947 2.49110 2.51023 2.51610 2.51783 2.53528 2.53906 2.54582 2.55869 2.56497 2.58011 2.58456 2.58757 2.59948 2.60851 2.61901 2.62328 2.62922 2.64589 2.65458 2.65780 2.68730 2.69410 2.70745 2.71631 2.71929 2.72474 2.73174 2.74354 2.74409 2.74876 2.75122 2.76617 2.77241 2.77991 2.78205 2.78549 2.79269 2.79831 2.81195 2.81845 2.82905 2.84651 2.85785 2.86353 2.87719 2.88086 2.90103 2.90554 2.91475 2.91987 2.93284 2.93479 2.95431 2.96396 2.96913 2.97639 2.99705 3.00092 3.00645 3.02574 3.03117 3.04233 3.04438 3.05934 3.06536 3.07016 3.07891 3.08811 3.09160 3.14282 3.15539 3.17032 3.17693 3.18634 3.21404 3.21949 3.23843 3.27818 3.29734 3.30144 3.33081 3.36436 3.36895 3.39598 3.40381 3.41882 3.44166 3.46086 3.49129 3.50935 3.56377 3.58301 3.60502 3.63097 3.67576 3.67867 3.68899 3.69758 3.72709 3.74666 3.77049 3.77437 3.79673 3.80231 3.81471 3.82060 3.83070 3.84719 3.84862 3.85370 3.85772 3.89615 3.93179 3.97597 3.98679 3.99372 4.00364 4.00864 4.04599 4.06159 4.07573 4.07650 4.11146 4.13420 4.13715 4.17902 4.21596 4.25881 4.28727 4.30729 4.33666 4.36803 4.37458 4.39036 4.44185 4.59877 4.76556 4.86656 4.87473 4.89847 4.98848 5.11136 5.13383 5.30367 5.44159 5.82689 6.35789 6.38855 6.41039 6.46662 6.56732 6.66666 23.62040 23.67101 23.76124 23.85139 23.86999 23.89449 23.89466 23.92731 23.95287 23.95800 23.97012 23.98616 23.99632 24.00031 24.02604 24.09892 24.10870 24.11330 24.14592 24.20972 35.50345 35.57208 35.66388 50.04523 66.76676 66.83037 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 F F O N N N C 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 H H H H H -0.102150 -0.136265 -0.393713 0.086290 0.078674 -0.161109 0.024892 0.137680 0.429712 -0.590084 -0.482429 -0.061261 -0.280333 0.073322 -0.164198 -0.088413 -0.591228 -0.576917 -0.104447 -0.138184 -0.637684 1.192485 -0.936688 0.033404 -0.222172 -0.289180 0.144325 0.165177 0.144819 0.157353 0.165205 0.150433 0.158502 0.141490 0.143341 0.146879 0.147296 0.145123 0.147216 0.147583 0.148600 0.148470 0.157485 0.327838 0.183827 0.244427 0.183198 0.200184 0.201222 -0.00000 1.80922459e+00 -4.98897637e-01 -3.33299964e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5986 -1.2681 -0.8472 4.8449 -109.9264 -149.3589 -157.2279 -5.0495 -14.6729 6.1701 28.9113 -10.5212 -18.3901 -5.0495 -14.6729 6.1701 241.6509 18.3863 21.9869 14.1096 -36.8897 -99.0170 66.9137 -21.3583 8.8979 9.6430 -8308.5645 -2677.6681 -1563.0159 -305.8599 -507.9406 -46.8314 73.2330 -0.4250 -3.8783 -2000.0731 -1659.5423 -767.1153 104.3870 -8.8818 -43.2843 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1215.5565728 6.542E-9 9.09E-6 21.6496709,-8.6510356,-12.9986353,4.4946829,-9.9569322,-5.798484 C01 [X(C20H23F2N3O1)] -1.7856957 -0.5712012 0.3439498 -0.000016817 0.000003056 0.000001465 -0.000040886 -0.000032520 -0.000021333 0.000003400 0.000006542 -0.000001572 0.000003679 0.000007987 0.000008960 -0.000021616 -0.000016715 -0.000004573 0.000020271 0.000010628 -0.000013671 -0.000004202 0.000009213 -0.000009929 -0.000003328 -0.000007814 0.000006050 0.000009181 -0.000005189 0.000007795 0.000007688 0.000004078 -0.000002518 -0.000008906 0.000001730 0.000002992 0.000002783 0.000002994 0.000001205 -0.000008690 0.000001254 -0.000006042 0.000001701 -0.000012713 0.000006781 0.000013145 -0.000002198 0.000000592 0.000004277 -0.000002425 -0.000007183 0.000004463 -0.000000796 0.000001990 -0.000003578 -0.000001363 0.000006788 0.000001666 0.000002444 -0.000006282 0.000001642 -0.000004789 -0.000006580 -0.000005152 -0.000018131 0.000013087 0.000006198 0.000011192 -0.000017515 -0.000019364 -0.000008206 0.000009878 0.000020915 0.000031440 0.000002172 0.000033953 0.000005410 -0.000013831 -0.000000619 0.000007613 0.000005787 0.000000036 -0.000004828 0.000003007 0.000000045 0.000002426 0.000000867 -0.000001884 -0.000001332 -0.000002017 -0.000001666 0.000002755 -0.000000424 -0.000000327 0.000008123 0.000000905 -0.000000820 0.000003277 -0.000002756 0.000000194 0.000003096 -0.000001163 -0.000000520 0.000000329 0.000000984 0.000001041 -0.000003251 -0.000004273 -0.000001734 -0.000003609 0.000004770 -0.000001496 -0.000005699 0.000004177 -0.000002962 -0.000002956 0.000003407 -0.000000830 -0.000001669 0.000006281 -0.000000477 0.000000926 0.000005044 0.000000332 -0.000002412 0.000005202 0.000000659 -0.000004387 -0.000006111 0.000001465 -0.000002757 -0.000006931 0.000012237 0.000005316 0.000014593 -0.000005257 0.000000026 0.000000490 0.000000644 -0.000003373 0.000000630 -0.000002167 0.000005198 0.000002804 0.000001227 0.000005582 0.000003129 0.000000455 0.000006497 0.000002872 336.23030639999973 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6144,-1.4383,-2.0881;-2.6121,.4516,-2.6234;-.9131,.5746,1.8877;-.7844,1.1123,-.3233;-4.6904,-.9486,.9575;-4.5126,-1.1713,-.3573;3.2121,-.7498,-.071;1.8318,-.4337,.5906;3.8903,.5279,.5207;2.2264,-.3224,2.0984;3.6389,.3361,2.05;1.6343,.9808,.0959;2.9077,1.5783,.0512;3.8549,-2.1097,.2388;.5126,1.7006,-.2945;3.0757,2.887,-.3739;5.2591,-2.1946,-.3754;2.9722,-3.254,-.2785;.6777,3.0207,-.7448;1.942,3.6037,-.7837;-1.4,.5541,.7537;-2.71,-.0905,.508;-3.3196,-.6535,-.6454;-3.6397,-.3163,1.5135;-2.8361,-.796,-2.0439;-5.9167,-1.3869,1.6119;3.1328,-.6592,-1.1612;1.0114,-1.1179,.3857;4.929,.7125,.2506;2.2627,-1.3154,2.5526;1.4973,.2688,2.6501;3.6783,1.2886,2.5822;4.4017,-.3161,2.4819;3.957,-2.23,1.3221;4.0595,3.3433,-.4103;5.7138,-3.1701,-.1749;5.2171,-2.0635,-1.4629;5.9272,-1.4286,.0283;3.4386,-4.2249,-.0828;1.9883,-3.2566,.1987;2.8192,-3.1693,-1.3607;-.1936,3.5818,-1.0657;2.0458,4.6233,-1.139;-1.3252,1.2563,-1.1658;-3.6094,-.0625,2.5608;-3.5374,-1.3367,-2.6779;-5.8537,-1.1327,2.6685;-6.7726,-.8822,1.1618;-6.0237,-2.4663,1.4987; Gaussian 16 GINC-ESTREMERA APULGAR Optimization isopyrazam_anti CONF15 octanol EM64L-G16RevC.01 141 C1[X(C20H23F2N3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.23030639999973 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6144,-1.4383,-2.0881;-2.6121,.4516,-2.6234;-.9131,.5746,1.8877;-.7844,1.1123,-.3233;-4.6904,-.9486,.9575;-4.5126,-1.1713,-.3573;3.2121,-.7498,-.071;1.8318,-.4337,.5906;3.8903,.5279,.5207;2.2264,-.3224,2.0984;3.6389,.3361,2.05;1.6343,.9808,.0959;2.9077,1.5783,.0512;3.8549,-2.1097,.2388;.5126,1.7006,-.2945;3.0757,2.887,-.3739;5.2591,-2.1946,-.3754;2.9722,-3.254,-.2785;.6777,3.0207,-.7448;1.942,3.6037,-.7837;-1.4,.5541,.7537;-2.71,-.0905,.508;-3.3196,-.6535,-.6454;-3.6397,-.3163,1.5135;-2.8361,-.796,-2.0439;-5.9167,-1.3869,1.6119;3.1328,-.6592,-1.1612;1.0114,-1.1179,.3857;4.929,.7125,.2506;2.2627,-1.3154,2.5526;1.4973,.2688,2.6501;3.6783,1.2886,2.5822;4.4017,-.3161,2.4819;3.957,-2.23,1.3221;4.0595,3.3433,-.4103;5.7138,-3.1701,-.1749;5.2171,-2.0635,-1.4629;5.9272,-1.4286,.0283;3.4386,-4.2249,-.0828;1.9884,-3.2566,.1987;2.8192,-3.1693,-1.3607;-.1936,3.5818,-1.0657;2.0458,4.6233,-1.139;-1.3252,1.2563,-1.1658;-3.6094,-.0625,2.5608;-3.5374,-1.3367,-2.6779;-5.8537,-1.1327,2.6685;-6.7726,-.8822,1.1618;-6.0237,-2.4663,1.4987; Optimization isopyrazam_anti CONF15 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 19 19 16 14 14 14 12 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 1 1 1 1 1 18.9984033 18.9984033 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 2 2 2 0 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 1 1 1 1 1 6.7500000 6.7500000 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C2/isopyrazam_anti/octanol/CONF15/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 4 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 14 15 16 16 17 17 17 18 18 18 19 19 20 21 22 22 23 24 25 26 26 26 25 25 21 15 21 44 6 24 26 23 8 9 14 27 10 12 28 11 13 29 11 30 31 32 33 13 15 16 17 18 34 19 20 35 36 37 38 39 40 41 20 42 43 22 23 24 25 45 46 47 48 49 1.381 1.3937 1.2343 1.4244 1.3604 1.0114 1.3454 1.3464 1.4574 1.3321 1.5629 1.5629 1.5357 1.0968 1.5626 1.5114 1.0877 1.5617 1.5131 1.0889 1.5592 1.0925 1.0888 1.0918 1.0926 1.4073 1.3888 1.3862 1.535 1.535 1.0948 1.4045 1.4025 1.085 1.0948 1.0962 1.0936 1.0948 1.0935 1.0962 1.3927 1.0849 1.0847 1.4805 1.4208 1.3879 1.4866 1.0781 1.0891 1.0886 1.0907 1.0906 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 15 15 21 6 6 24 5 8 8 8 9 9 14 7 7 7 10 10 12 7 7 7 11 11 13 8 8 8 11 11 30 9 9 9 10 10 32 8 8 13 9 9 12 7 7 7 17 17 18 4 4 12 13 13 20 14 14 14 36 36 37 14 14 14 39 39 40 15 15 20 16 16 19 3 3 4 21 21 23 6 6 22 5 5 22 1 1 1 2 2 23 5 5 5 47 47 48 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 21 44 44 24 26 26 23 9 14 27 14 27 27 10 12 28 12 28 28 11 13 29 13 29 29 11 30 31 30 31 31 10 32 33 32 33 33 13 15 15 12 16 16 17 18 34 18 34 34 12 19 19 20 35 35 36 37 38 37 38 38 39 40 41 40 41 41 20 42 42 19 43 43 4 22 22 23 24 24 22 25 25 22 45 45 2 23 46 23 46 46 47 48 49 48 49 49 124.4386 116.4184 118.4161 112.2193 120.0135 127.7668 105.3872 93.304 117.6095 109.8839 117.7705 109.8847 107.6906 101.5266 99.5658 117.3314 106.3918 114.6434 115.3704 101.5628 99.6847 117.2942 106.5365 114.661 115.1408 103.2307 110.1713 111.0076 111.5128 113.146 107.762 103.1853 111.3698 110.3671 112.7048 111.5964 107.634 106.8292 133.0482 120.118 106.4409 132.2062 121.3513 110.5648 110.5752 109.6281 110.4876 107.7316 107.7646 121.8038 119.2574 118.8376 118.299 121.1461 120.5428 110.8563 110.8071 111.8649 107.7092 107.6262 107.8036 110.8507 111.8491 110.8133 107.6477 107.7241 107.7836 120.6039 119.1069 120.289 120.7782 119.9159 119.3056 122.8212 120.5819 116.5966 133.3782 122.9077 103.667 111.2658 117.2206 131.466 107.4571 122.2503 130.2917 105.1211 111.2435 108.6682 110.9549 107.8147 112.6958 108.4731 109.6236 109.4854 109.7497 109.7246 109.764 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 21 21 44 44 15 15 44 44 24 26 6 6 26 26 6 6 6 24 24 24 5 5 9 9 9 14 14 14 27 27 27 8 8 8 14 14 14 27 27 27 8 8 8 9 9 9 27 27 27 7 7 7 12 12 12 28 28 28 7 7 10 10 28 28 7 7 7 13 13 13 29 29 29 7 7 11 11 29 29 8 8 8 30 30 30 31 31 31 8 8 15 15 8 8 13 13 9 9 12 12 7 7 7 18 18 18 34 34 34 7 7 7 17 17 17 34 34 34 4 4 12 12 13 13 35 35 15 15 42 42 3 3 4 4 21 21 24 24 21 21 23 23 6 6 6 22 22 22 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 15 15 15 15 21 21 21 21 6 6 24 24 24 24 26 26 26 26 26 26 23 23 8 8 8 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67.6701 176.723 -58.0926 -168.7002 -59.6473 65.5371 56.2524 -52.9944 -177.9572 -67.4612 -176.708 58.3292 168.7821 59.5353 -65.4275 -174.3604 62.9471 -55.7301 -63.9398 173.3677 54.6905 60.9111 -61.7814 179.5413 35.8134 -83.3757 157.3357 -67.8829 172.928 53.6394 163.3378 44.1487 -75.1399 -34.8305 144.3675 70.2869 -110.5151 -161.359 17.8389 -35.9319 -157.0881 83.4228 67.9466 -53.2095 -172.6986 -163.4469 75.397 -44.0921 34.9058 -144.618 -70.3295 110.1467 161.3444 -18.1794 0.0664 120.3125 -118.4353 118.3235 -121.4304 -0.1782 -120.0006 0.2455 121.4976 -0.0373 179.5496 -179.3598 0.2272 -2.1063 -178.4189 177.0062 0.6936 178.4207 -0.3258 -1.0445 -179.791 -178.8373 -59.2991 61.0277 -56.0937 63.4445 -176.2287 61.3853 -179.0765 -58.7497 178.5519 -61.3002 58.9947 55.8144 175.9623 -63.7428 -61.6443 58.5036 178.7986 -177.1918 2.6327 -0.7836 179.0409 0.9511 -178.8448 179.7055 -0.0904 -0.0446 179.7525 -179.8671 -0.0699 -156.126 20.9421 24.0612 -158.8707 177.52 0.1567 0.053 -177.3104 -178.2061 2.1353 -0.3989 179.9425 -123.103 120.2446 -0.7706 54.1337 -62.5186 176.4661 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00058 0.00132 0.00308 0.00315 0.00319 0.00379 0.00510 0.00599 0.00744 0.00914 0.01022 0.01285 0.01391 0.01462 0.01707 0.01798 0.01847 0.01933 0.01982 0.02048 0.02135 0.02306 0.02598 0.02634 0.02793 0.02917 0.03212 0.03619 0.03676 0.03763 0.03936 0.03976 0.04230 0.04241 0.04529 0.04537 0.04583 0.04687 0.04710 0.04806 0.04821 0.05005 0.05059 0.05510 0.05750 0.05801 0.05902 0.05963 0.06855 0.07033 0.07742 0.08460 0.08889 0.09030 0.10391 0.10639 0.10798 0.11446 0.11644 0.11839 0.12120 0.12186 0.12322 0.13171 0.13246 0.13695 0.13746 0.14200 0.14372 0.14932 0.15706 0.16117 0.16582 0.17265 0.17777 0.17994 0.18231 0.18581 0.18848 0.19257 0.19381 0.19546 0.19771 0.20215 0.20417 0.21638 0.21723 0.22036 0.23104 0.23402 0.23986 0.24880 0.25045 0.25270 0.27679 0.28144 0.28462 0.28954 0.29744 0.30981 0.31011 0.32404 0.32556 0.32623 0.32775 0.32892 0.32948 0.32987 0.33199 0.33298 0.33731 0.33849 0.33943 0.33951 0.34011 0.34215 0.34401 0.34414 0.34510 0.34559 0.34788 0.35038 0.35451 0.35571 0.35921 0.36681 0.37432 0.37657 0.39117 0.41244 0.42327 0.42757 0.44476 0.44952 0.45733 0.47080 0.47852 0.49834 0.51365 0.55862 0.74480 Angle between quadratic step and forces= 79.49 degrees. 1 2 3 0.00125777 0.00000136 0.00000000 0.00000112 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 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 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 2.60966 2.63375 2.33250 2.69179 2.57077 1.91128 2.54236 2.54442 2.75417 2.51738 2.95349 2.95347 2.90201 2.07274 2.95290 2.85612 2.05549 2.95115 2.85926 2.05777 2.94654 2.06451 2.05762 2.06314 2.06470 2.65938 2.62454 2.61956 2.90069 2.90070 2.06879 2.65419 2.65031 2.05041 2.06879 2.07159 2.06670 2.06884 2.06637 2.07154 2.63189 2.05020 2.04978 2.79780 2.68498 2.62272 2.80924 2.03728 2.05810 2.05714 2.06117 2.06100 2.17186 2.03189 2.06675 1.95860 2.09463 2.22995 1.83935 1.62846 2.05267 1.91784 2.05548 1.91785 1.87956 1.77197 1.73775 2.04782 1.85689 2.00091 2.01359 1.77261 1.73983 2.04717 1.85941 2.00121 2.00959 1.80171 1.92285 1.93745 1.94627 1.97477 1.88080 1.80092 1.94377 1.92627 1.96707 1.94772 1.87857 1.86452 2.32213 2.09646 1.85774 2.30743 2.11798 1.92972 1.92990 1.91337 1.92837 1.88027 1.88085 2.12588 2.08143 2.07411 2.06471 2.11440 2.10387 1.93481 1.93395 1.95241 1.87988 1.87843 1.88153 1.93471 1.95214 1.93406 1.87881 1.88014 1.88118 2.10494 2.07881 2.09944 2.10798 2.09293 2.08228 2.14363 2.10455 2.03499 2.32789 2.14514 1.80933 1.94195 2.04588 2.29451 1.87548 2.13367 2.27402 1.83471 1.94157 1.89662 1.93653 1.88172 1.96691 1.89321 1.91329 1.91088 1.91549 1.91505 1.91574 1.01845 -2.18776 -2.29688 0.78009 0.07417 -3.07077 -2.89048 0.24777 -0.01024 3.13490 0.01106 -3.13591 -3.13442 0.00180 3.12099 -1.07086 1.03160 -0.01644 2.07490 -2.10583 0.00544 3.10825 -0.98035 0.92298 3.10786 1.18107 3.08440 -1.01391 -2.94437 -1.04104 1.14384 0.98179 -0.92493 -3.10594 -1.17742 -3.08414 1.01804 2.94580 1.03909 -1.14193 -3.04316 1.09863 -0.97267 -1.11596 3.02584 0.95453 1.06310 -1.07829 3.13359 0.62506 -1.45518 2.74603 -1.18478 3.01816 0.93618 2.85078 0.77054 -1.31144 -0.60791 2.51969 1.22674 -1.92885 -2.81625 0.31135 -0.62713 -2.74170 1.45600 1.18589 -0.92868 -3.01416 -2.85269 1.31593 -0.76955 0.60922 -2.52406 -1.22748 1.92242 2.81599 -0.31729 0.00116 2.09985 -2.06709 2.06514 -2.11936 -0.00311 -2.09441 0.00428 2.12053 -0.00065 3.13373 -3.13042 0.00397 -0.03676 -3.11400 3.08934 0.01211 3.11403 -0.00569 -0.01823 -3.13794 -3.12130 -1.03496 1.06513 -0.97902 1.10732 -3.07577 1.07138 -3.12547 -1.02538 3.11632 -1.06989 1.02965 0.97414 3.07112 -1.11252 -1.07590 1.02108 3.12062 -3.09258 0.04595 -0.01368 3.12485 0.01660 -3.12143 3.13645 -0.00158 -0.00078 3.13727 -3.13927 -0.00122 -2.72491 0.36551 0.41995 -2.77282 3.09831 0.00273 0.00092 -3.09465 -3.11028 0.03727 -0.00696 3.14059 -2.14855 2.09866 -0.01345 0.94481 -1.09116 3.07991 -0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00006 0.00000 0.00003 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00004 -0.00003 0.00007 0.00011 -0.00010 -0.00002 -0.00001 -0.00007 0.00009 0.00002 -0.00002 -0.00000 0.00001 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0.97411 3.07110 -1.11254 -1.07595 1.02104 3.12058 -3.09248 0.04601 -0.01365 3.12484 0.01658 -3.12145 3.13645 -0.00159 -0.00078 3.13727 -3.13924 -0.00118 -2.72291 0.36694 0.42205 -2.77129 3.09779 0.00215 0.00090 -3.09474 -3.10983 0.03752 -0.00694 3.14042 -2.15113 2.09591 -0.01608 0.94230 -1.09385 3.07735 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000014 0.010410 0.001258 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.046029e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 736 A 710 A 710 1120 736 95 95 2409.7989040948 49 49 49 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 -0.0541096296 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.203111 0.000000 4.511146 4.822045 0.000000 3.210766 3.011238 2.279132 0.000000 4.356243 4.370739 4.177755 4.598407 0.000000 3.386185 3.373613 4.587496 4.372207 1.345359 0.000000 5.276184 6.471449 4.754744 4.416223 7.971614 7.741510 0.000000 4.478952 5.555342 3.199017 3.173294 6.552795 6.457136 1.562921 0.000000 6.401098 7.223069 4.994355 4.786089 8.717784 8.617882 1.562909 2.273098 0.000000 5.789991 6.804868 3.271931 4.121691 7.038181 7.222598 2.420844 1.562606 2.445597 0.000000 6.918831 7.805763 4.561155 5.079475 8.498345 8.632242 2.420743 2.447090 1.561682 1.559239 0.000000 4.601733 5.070181 3.140822 2.458273 6.668356 6.528535 2.347791 1.511392 2.339886 2.461507 2.872755 0.000000 5.841698 6.236223 4.356410 3.740108 8.058368 7.923878 2.351096 2.344427 1.513056 2.875435 2.464402 1.407281 0.000000 5.981532 7.521599 5.714747 5.676287 8.653736 8.441076 1.535675 2.650598 2.652841 3.050355 3.051078 3.808170 3.812265 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8716,-.9943,2.2419;2.756,1.0079,2.4921;.9244,.433,-1.9314;.8234,1.2466,.1952;4.8198,-.7169,-.953;4.6949,-.7761,.3852;-3.0457,-.878,.3328;-1.7091,-.5658,-.4145;-3.8242,.2664,-.393;-2.1531,-.6778,-1.9085;-3.6044,-.108,-1.8932;-1.5922,.9107,-.1138;-2.9007,1.4284,-.0994;-3.6052,-2.3041,.2248;-.5102,1.744,.1389;-3.1433,2.7685,.1595;-4.9825,-2.3953,.8963;-2.6338,-3.3136,.8522;-.75,3.0988,.4211;-2.0486,3.602,.4313;1.4439,.5916,-.823;2.8004,.0676,-.5449;3.4787,-.3004,.6481;3.7139,-.2295,-1.5466;3.046,-.2884,2.0702;6.0534,-1.1597,-1.5904;-2.9415,-.6407,1.3986;-.8394,-1.1648,-.1537;-4.8647,.4197,-.1107;-2.1361,-1.722,-2.2293;-1.481,-.1197,-2.5584;-3.7223,.7623,-2.5418;-4.334,-.8574,-2.2089;-3.7298,-2.5714,-.8294;-4.1538,3.1634,.1731;-5.3767,-3.4151,.8401;-4.9182,-2.1205,1.9556;-5.7114,-1.7319,.4223;-3.0398,-4.329,.8006;-1.6659,-3.3173,.3433;-2.4559,-3.0786,1.908;.0909,3.7503,.6346;-2.2099,4.6508,.6559;1.3772,1.533,.9915;3.6368,-.1175,-2.616;3.7996,-.6967,2.7422;5.9435,-1.0505,-2.6679;6.8863,-.5481,-1.2411;6.2353,-2.2063,-1.3431; 0.3285778 0.1207017 0.1113274 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= 710 RedAO= T EigKep= 1.14D-06 NBF= 710 NBsUse= 706 1.00D-06 EigRej= 5.28D-07 NBFU= 706 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= 726 726 726 726 726 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1215.55657275184 -1215.55657275185 -0.000000000012 -1215.55657275 2 1.210491961918e+03 -7.659113550178e+03 2.823320666465e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323523334 LenY= 11322980902 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= 49. Will process 50 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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. 15219 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 147 IRICut= 367 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 5.80D-14 1.00D-09 XBig12= 2.84D+02 6.46D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 5.80D-14 1.00D-09 XBig12= 5.45D+01 1.58D+00. 147 vectors produced by pass 2 Test12= 5.80D-14 1.00D-09 XBig12= 5.69D-01 8.89D-02. 147 vectors produced by pass 3 Test12= 5.80D-14 1.00D-09 XBig12= 2.55D-03 5.75D-03. 147 vectors produced by pass 4 Test12= 5.80D-14 1.00D-09 XBig12= 6.40D-06 2.13D-04. 126 vectors produced by pass 5 Test12= 5.80D-14 1.00D-09 XBig12= 9.98D-09 6.53D-06. 45 vectors produced by pass 6 Test12= 5.80D-14 1.00D-09 XBig12= 1.38D-11 2.30D-07. 3 vectors produced by pass 7 Test12= 5.80D-14 1.00D-09 XBig12= 1.78D-14 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 909 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 350.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 403.709 -26.271 341.189 -5.208 22.285 305.895 422.626 -27.274 366.225 1.063 26.160 349.170 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT69253.100S 2022-07-24T12:31:34.000 -24.70279 -24.69981 -19.10048 -14.41584 -14.35705 -14.34992 -10.35068 -10.29320 -10.22693 -10.22632 -10.21669 -10.21203 -10.19751 -10.17385 -10.17321 -10.17284 -10.17256 -10.17100 -10.17094 -10.17028 -10.16565 -10.16416 -10.15833 -10.15545 -10.14797 -10.14742 -1.26546 -1.20868 -1.08090 -1.05119 -0.94358 -0.88968 -0.87431 -0.83423 -0.81645 -0.78513 -0.76151 -0.75519 -0.73762 -0.71188 -0.69827 -0.68945 -0.67373 -0.65445 -0.62208 -0.60956 -0.60250 -0.59544 -0.57377 -0.56983 -0.56041 -0.54850 -0.54555 -0.53798 -0.52274 -0.50768 -0.49935 -0.49460 -0.48656 -0.47689 -0.45967 -0.45009 -0.44611 -0.44044 -0.43777 -0.43328 -0.43093 -0.42678 -0.42361 -0.42109 -0.41757 -0.41068 -0.40155 -0.39191 -0.39096 -0.37626 -0.37099 -0.36787 -0.36658 -0.35331 -0.35013 -0.33996 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0.88675 0.88817 0.89247 0.90114 0.90485 0.91077 0.91938 0.93752 0.94024 0.94800 0.95652 0.96041 0.97178 0.98644 0.99072 0.99947 1.00530 1.01110 1.01535 1.02558 1.03156 1.03516 1.05078 1.05490 1.07459 1.07775 1.07982 1.08529 1.09745 1.10818 1.11646 1.12178 1.12985 1.14933 1.15365 1.15856 1.17109 1.18793 1.19243 1.19842 1.21572 1.22726 1.22918 1.23046 1.25791 1.26188 1.28916 1.29842 1.30688 1.31240 1.31952 1.32866 1.34753 1.35095 1.36236 1.37093 1.37566 1.38139 1.39378 1.41438 1.42999 1.43613 1.44034 1.44639 1.45006 1.45398 1.46584 1.47027 1.48220 1.48920 1.50015 1.50615 1.50964 1.51765 1.52106 1.52390 1.53240 1.53898 1.54319 1.54897 1.55228 1.55661 1.56249 1.56941 1.57397 1.57696 1.58285 1.59065 1.59651 1.60030 1.61040 1.61500 1.62391 1.63005 1.63301 1.63715 1.64425 1.65355 1.65648 1.66265 1.66427 1.66801 1.68242 1.68744 1.69563 1.70731 1.71015 1.72284 1.72711 1.72970 1.73218 1.73830 1.75196 1.75731 1.76746 1.76806 1.78115 1.78516 1.78899 1.79658 1.79988 1.82039 1.82219 1.82553 1.83562 1.84114 1.84166 1.85047 1.85538 1.86501 1.87397 1.88169 1.89377 1.89889 1.90574 1.91483 1.92258 1.92647 1.94088 1.94487 1.94567 1.95506 1.95705 1.96905 1.97686 1.98240 1.99746 1.99969 2.00867 2.01139 2.01230 2.03353 2.04187 2.04634 2.05916 2.06053 2.06854 2.07164 2.08463 2.09688 2.10312 2.11568 2.13027 2.13635 2.16106 2.16565 2.16920 2.17167 2.18146 2.18882 2.19959 2.20643 2.21815 2.23360 2.25137 2.26126 2.27570 2.28820 2.29255 2.30298 2.31462 2.33524 2.33728 2.34683 2.35253 2.37327 2.38100 2.39252 2.40418 2.42167 2.43488 2.44645 2.45316 2.45670 2.46866 2.47360 2.47857 2.47947 2.49110 2.51023 2.51610 2.51783 2.53528 2.53906 2.54582 2.55869 2.56497 2.58011 2.58456 2.58757 2.59948 2.60851 2.61901 2.62328 2.62922 2.64589 2.65458 2.65780 2.68730 2.69410 2.70745 2.71631 2.71929 2.72474 2.73174 2.74354 2.74409 2.74876 2.75122 2.76617 2.77241 2.77991 2.78205 2.78549 2.79269 2.79831 2.81195 2.81845 2.82905 2.84651 2.85785 2.86353 2.87719 2.88086 2.90103 2.90554 2.91475 2.91987 2.93284 2.93479 2.95431 2.96396 2.96913 2.97639 2.99705 3.00092 3.00645 3.02574 3.03117 3.04233 3.04438 3.05934 3.06536 3.07016 3.07891 3.08811 3.09160 3.14282 3.15539 3.17032 3.17693 3.18634 3.21404 3.21949 3.23843 3.27818 3.29734 3.30144 3.33081 3.36436 3.36895 3.39598 3.40381 3.41882 3.44166 3.46086 3.49129 3.50935 3.56377 3.58301 3.60502 3.63097 3.67576 3.67867 3.68899 3.69758 3.72709 3.74666 3.77049 3.77437 3.79673 3.80231 3.81471 3.82060 3.83070 3.84719 3.84862 3.85370 3.85772 3.89615 3.93179 3.97597 3.98679 3.99372 4.00364 4.00864 4.04599 4.06159 4.07573 4.07650 4.11146 4.13420 4.13715 4.17902 4.21596 4.25881 4.28727 4.30729 4.33666 4.36803 4.37458 4.39036 4.44185 4.59877 4.76556 4.86656 4.87473 4.89847 4.98848 5.11136 5.13383 5.30367 5.44159 5.82689 6.35789 6.38855 6.41039 6.46662 6.56732 6.66666 23.62040 23.67101 23.76124 23.85139 23.86999 23.89449 23.89466 23.92731 23.95287 23.95800 23.97012 23.98616 23.99632 24.00031 24.02604 24.09892 24.10870 24.11330 24.14592 24.20972 35.50345 35.57208 35.66388 50.04523 66.76676 66.83037 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 F F O N N N C 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 H H H H H -0.102150 -0.136265 -0.393713 0.086290 0.078674 -0.161109 0.024892 0.137680 0.429712 -0.590084 -0.482429 -0.061261 -0.280333 0.073322 -0.164198 -0.088413 -0.591228 -0.576917 -0.104447 -0.138184 -0.637684 1.192485 -0.936688 0.033404 -0.222172 -0.289180 0.144326 0.165177 0.144819 0.157353 0.165205 0.150433 0.158502 0.141490 0.143341 0.146879 0.147296 0.145123 0.147216 0.147583 0.148600 0.148470 0.157485 0.327838 0.183827 0.244427 0.183198 0.200184 0.201222 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 F F O N N N C C C C C C C C C C C C C C C C C C C C -0.102150 -0.136265 -0.393713 0.414128 0.078674 -0.161109 0.169217 0.302857 0.574531 -0.267526 -0.173494 -0.061261 -0.280333 0.214812 -0.164198 0.054928 -0.151930 -0.133518 0.044022 0.019301 -0.637684 1.192485 -0.936688 0.217231 0.022255 0.295425 0.00000 1.80922420e+00 -4.98897084e-01 -3.33300096e-01 4.03708823e+02 -2.62710684e+01 3.41188995e+02 -5.20771222e+00 2.22852947e+01 3.05895292e+02 -10.3285 -6.1083 -0.0008 0.0002 0.0009 4.0893 16.0364 21.8319 36.8802 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.7113 21.7565 36.8644 51.0358 66.4748 80.7267 87.9043 89.7221 101.5750 122.1680 142.0006 163.7409 168.1860 197.3081 203.5975 218.8344 230.7518 247.4528 250.2280 261.9365 278.0123 297.2132 316.4794 358.4102 390.4515 409.2124 420.1961 438.7997 448.6085 461.2095 497.0351 512.4247 547.9135 563.7163 567.7748 577.0285 594.6229 618.7836 635.7049 680.2094 720.4009 724.6733 737.7720 769.9436 771.7188 793.8382 806.5035 816.2464 840.3781 847.1897 868.9381 875.6875 877.4774 881.2256 890.6210 898.8024 918.9327 939.4340 947.7029 956.2818 974.5094 980.5840 986.5693 1007.7581 1023.4347 1030.1149 1058.9991 1068.1714 1078.8933 1091.0072 1124.1187 1131.7024 1144.5381 1149.2848 1150.5103 1159.9584 1177.8527 1186.1634 1191.0438 1193.4422 1195.3584 1215.9739 1240.7577 1260.1475 1269.2361 1278.0528 1288.6723 1303.9876 1315.1712 1319.8946 1323.3342 1328.4491 1345.9768 1352.7361 1360.8002 1377.1837 1399.9316 1408.9777 1418.0148 1424.6164 1447.7013 1457.3635 1467.9682 1474.4159 1478.0687 1485.3672 1488.2025 1491.9906 1498.7653 1499.8137 1505.4843 1506.3138 1518.0117 1550.1295 1572.6428 1626.2411 1647.7465 1658.9434 3007.8010 3010.6814 3014.1021 3032.1401 3044.7773 3056.9121 3059.5215 3065.8646 3073.4395 3081.5506 3083.4820 3085.2328 3109.1885 3120.7323 3123.5499 3133.1904 3141.5278 3160.5277 3161.2186 3170.1548 3183.4372 3267.4710 3586.7989 6.9147 4.8141 3.3986 3.8549 7.2064 3.0772 3.1029 1.6802 5.3217 4.1730 5.0212 7.3498 3.8137 4.5177 3.0926 3.7604 1.1687 3.1694 1.3105 3.0674 3.8089 2.4359 2.8020 7.4102 3.4723 5.7425 3.3809 5.4975 2.7286 3.7236 4.0545 3.5805 1.4848 3.6776 5.1035 4.7091 4.5580 4.6410 4.1627 3.4531 7.6489 5.7630 4.3228 2.2107 2.3052 3.8961 5.1152 3.2775 3.7704 1.6850 1.6279 2.3693 2.1867 2.8386 2.9338 2.9650 1.8880 1.2017 6.3011 3.1177 1.5764 1.8446 1.6609 1.8416 6.3610 1.8264 6.1377 2.5939 2.0178 1.6124 1.8214 1.2287 1.7179 2.0180 1.4186 1.8264 1.8233 1.6306 1.6310 1.9776 1.7462 1.6437 1.2610 2.9236 1.4242 2.0393 1.8608 1.5799 1.7716 1.5647 2.6086 1.5373 1.3681 1.1398 1.9281 3.8151 1.2461 1.3694 1.2573 3.1577 1.7481 2.4845 1.0368 1.5181 1.0486 1.0439 1.0779 1.0685 2.3635 1.0505 3.7644 1.1401 2.1062 2.4685 4.8710 5.5950 6.5184 6.7128 1.0368 1.0544 1.0658 1.0833 1.0620 1.0676 1.0325 1.1013 1.0994 1.1008 1.1004 1.1048 1.0885 1.0992 1.0890 1.1070 1.0905 1.0870 1.1054 1.0915 1.0968 1.1005 1.0780 0.0010 0.0013 0.0027 0.0059 0.0188 0.0118 0.0141 0.0080 0.0323 0.0367 0.0597 0.1161 0.0636 0.1036 0.0755 0.1061 0.0367 0.1143 0.0483 0.1240 0.1735 0.1268 0.1653 0.5608 0.3119 0.5666 0.3517 0.6237 0.3235 0.4667 0.5902 0.5539 0.2626 0.6885 0.9693 0.9238 0.9495 1.0470 0.9911 0.9413 2.3388 1.7831 1.3863 0.7721 0.8089 1.4466 1.9603 1.2866 1.5689 0.7126 0.7242 1.0705 0.9920 1.2987 1.3711 1.4113 0.9393 0.6248 3.3344 1.6798 0.8820 1.0450 0.9525 1.1019 3.9255 1.1419 4.0555 1.7438 1.3838 1.1308 1.3561 0.9272 1.3259 1.5705 1.1064 1.4478 1.4904 1.3517 1.3632 1.6595 1.4700 1.4319 1.1438 2.7353 1.3518 1.9626 1.8207 1.5828 1.8054 1.6060 2.6915 1.5984 1.4603 1.2289 2.1036 4.2632 1.4389 1.6017 1.4895 3.7758 2.1586 3.1090 1.3163 1.9444 1.3498 1.3570 1.4065 1.4013 3.1280 1.3922 5.0269 1.5241 2.8595 3.4948 7.0979 8.7181 10.4274 10.8847 5.5264 5.6310 5.7050 5.8679 5.8006 5.8778 5.6944 6.0989 6.1187 6.1590 6.1643 6.1962 6.1998 6.3072 6.2600 6.4029 6.3408 6.3974 6.5086 6.4633 6.5491 6.9227 8.1713 0.6316 2.1964 1.7996 0.7363 1.6788 4.0613 0.9312 3.2680 5.2950 2.1748 5.2964 7.6251 0.6326 7.6966 4.6155 5.6281 0.8567 10.9381 0.3605 4.9727 4.1613 2.0446 2.8344 28.3796 0.9666 4.5398 1.1132 7.8832 0.1702 13.1117 2.4486 33.5078 80.9021 2.9925 8.1929 32.6803 16.8625 5.0849 4.2236 8.5564 7.3005 3.0832 27.5254 56.2686 45.8540 69.8596 35.3706 34.8850 16.8725 6.3643 15.7392 2.6496 2.6980 2.5525 5.6619 4.6344 3.2552 3.4218 269.5708 47.4339 0.1181 9.3829 7.2486 3.1821 138.0639 1.2479 52.5910 11.4942 6.8333 69.5875 3.7468 38.2466 3.1975 55.2838 12.2690 12.3221 4.7711 2.9413 43.2573 120.0795 19.8056 1.4030 0.1489 1.6609 3.5000 75.8019 137.7238 3.1214 69.3454 6.2052 47.2589 34.1123 8.7135 8.4391 18.0092 16.2779 12.9471 1.4287 4.9749 17.8321 41.9852 32.7461 20.3863 43.2544 0.9858 5.8141 0.4418 6.5824 51.6112 14.1274 61.4877 38.5859 58.4994 376.4348 398.7399 15.4817 33.5742 470.1729 40.6021 19.3800 65.1504 33.3631 52.2844 67.9442 33.8423 1.4972 168.7077 37.7045 83.7555 39.4844 85.5145 42.4990 37.3803 9.0915 13.2102 1.3726 4.2406 23.4498 25.1627 8.6818 178.9041 0.18 0.16 0.18 0.13 0.21 -0.07 -0.03 -0.09 0.05 -0.02 -0.06 0.04 -0.02 -0.06 -0.02 0.05 0.05 -0.01 -0.05 -0.03 -0.06 -0.04 -0.02 -0.04 -0.03 0.01 -0.03 -0.03 0.03 -0.05 -0.02 0.06 -0.04 -0.02 -0.03 0.01 -0.01 -0.01 0.02 -0.08 -0.01 -0.11 -0.01 -0.05 0.05 0.00 -0.02 0.06 -0.08 -0.01 -0.13 -0.10 -0.05 -0.14 0.00 -0.06 0.09 0.01 -0.04 0.10 -0.02 -0.07 0.04 -0.00 -0.04 0.02 0.06 0.06 0.02 -0.05 -0.11 -0.00 0.15 0.18 0.04 -0.05 -0.10 -0.05 -0.06 -0.06 -0.05 -0.06 -0.05 -0.05 -0.03 0.02 -0.03 -0.05 0.04 -0.08 -0.02 0.04 -0.02 -0.00 0.08 -0.01 -0.04 0.08 -0.07 -0.07 0.03 -0.13 0.01 -0.01 0.07 -0.10 -0.00 -0.17 -0.09 -0.05 -0.12 -0.07 0.02 -0.11 -0.12 -0.04 -0.18 -0.10 -0.05 -0.14 -0.10 -0.09 -0.13 0.01 -0.08 0.12 0.02 -0.05 0.14 -0.00 -0.02 0.02 -0.11 -0.20 -0.01 0.20 0.27 0.04 -0.10 -0.17 -0.05 -0.03 -0.08 -0.13 -0.04 -0.09 0.00 0.12 -0.11 -0.01 -0.00 -0.07 0.03 0.00 -0.07 0.03 -0.01 -0.09 0.04 0.07 0.13 -0.02 0.09 0.09 -0.02 -0.08 0.02 0.01 -0.05 -0.04 0.04 -0.03 0.02 -0.03 -0.02 -0.06 0.03 -0.00 -0.02 -0.02 -0.02 -0.04 0.01 -0.00 0.00 -0.04 -0.12 0.03 0.03 -0.00 -0.06 0.01 0.03 0.01 -0.07 -0.16 0.10 -0.04 -0.19 0.02 0.12 0.03 -0.05 -0.02 0.04 -0.01 -0.06 0.00 -0.06 0.03 0.03 -0.00 0.01 0.06 0.02 -0.00 0.04 0.07 -0.00 0.07 -0.04 -0.00 0.10 0.21 -0.04 -0.10 0.04 0.01 -0.08 -0.06 0.07 -0.03 0.06 -0.06 -0.04 -0.07 0.05 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Gaussian 16 24-Jul-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C20H23F2N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.23030639999973 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isopyrazam_anti/oct #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 isopyrazam_anti CONF15 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 19 19 16 14 14 14 12 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 1 1 1 1 1 18.9984033 18.9984033 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 2 2 2 0 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 1 1 1 1 1 6.7500000 6.7500000 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 736 A 710 A 710 1120 736 95 95 2409.7989040948 49 49 49 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 -0.0541096296 PCM SMD-Coulomb. 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8.432057 8.085279 10.459577 10.690190 9.985052 11.792644 11.877160 11.631440 12.085726 9.753420 8.155238 9.320294 8.783267 11.060628 6.560033 3.568687 4.990170 1.782110 1.784287 0.000000 C20H23F2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.23030639999973 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8716,-.9943,2.2419;2.756,1.0079,2.4921;.9244,.433,-1.9314;.8234,1.2466,.1952;4.8198,-.7169,-.953;4.6949,-.7761,.3852;-3.0457,-.878,.3328;-1.7091,-.5658,-.4145;-3.8242,.2664,-.393;-2.1531,-.6778,-1.9085;-3.6044,-.108,-1.8932;-1.5922,.9107,-.1138;-2.9007,1.4284,-.0994;-3.6052,-2.3041,.2248;-.5102,1.744,.1389;-3.1433,2.7685,.1595;-4.9825,-2.3953,.8963;-2.6338,-3.3136,.8522;-.75,3.0988,.4211;-2.0486,3.602,.4313;1.4439,.5916,-.823;2.8004,.0676,-.5449;3.4787,-.3004,.6481;3.7139,-.2295,-1.5466;3.046,-.2884,2.0702;6.0534,-1.1597,-1.5904;-2.9415,-.6407,1.3986;-.8394,-1.1648,-.1537;-4.8647,.4197,-.1107;-2.1361,-1.722,-2.2293;-1.481,-.1197,-2.5584;-3.7223,.7623,-2.5418;-4.334,-.8574,-2.2089;-3.7298,-2.5714,-.8294;-4.1538,3.1634,.1731;-5.3767,-3.4151,.8401;-4.9182,-2.1205,1.9556;-5.7114,-1.7319,.4223;-3.0398,-4.329,.8006;-1.6659,-3.3173,.3433;-2.4559,-3.0786,1.908;.0909,3.7503,.6346;-2.2099,4.6508,.6559;1.3772,1.533,.9915;3.6368,-.1175,-2.616;3.7996,-.6967,2.7422;5.9435,-1.0505,-2.6679;6.8863,-.5481,-1.2411;6.2353,-2.2063,-1.3431; 0.3285778 0.1207017 0.1113274 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= 710 RedAO= T EigKep= 1.14D-06 NBF= 710 NBsUse= 706 1.00D-06 EigRej= 5.28D-07 NBFU= 706 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= 726 726 726 726 726 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1215.55657275196 -1215.55657275194 0.000000000019 -1215.55657275 2 1.210491961912e+03 -7.659113546238e+03 2.823320662531e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323523334 LenY= 11322980902 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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2.01230 2.03353 2.04187 2.04634 2.05916 2.06053 2.06854 2.07164 2.08463 2.09688 2.10312 2.11568 2.13027 2.13635 2.16106 2.16565 2.16920 2.17167 2.18146 2.18882 2.19959 2.20643 2.21815 2.23360 2.25137 2.26126 2.27570 2.28820 2.29255 2.30298 2.31462 2.33524 2.33728 2.34683 2.35253 2.37327 2.38100 2.39252 2.40418 2.42167 2.43488 2.44645 2.45316 2.45670 2.46866 2.47360 2.47857 2.47947 2.49110 2.51023 2.51610 2.51783 2.53528 2.53906 2.54582 2.55869 2.56497 2.58011 2.58456 2.58757 2.59948 2.60851 2.61901 2.62328 2.62922 2.64589 2.65458 2.65780 2.68730 2.69410 2.70745 2.71631 2.71929 2.72474 2.73174 2.74354 2.74409 2.74876 2.75122 2.76617 2.77241 2.77991 2.78205 2.78549 2.79269 2.79831 2.81195 2.81845 2.82905 2.84651 2.85785 2.86353 2.87719 2.88086 2.90103 2.90554 2.91475 2.91987 2.93284 2.93479 2.95431 2.96396 2.96913 2.97639 2.99705 3.00092 3.00645 3.02574 3.03117 3.04233 3.04438 3.05934 3.06536 3.07016 3.07891 3.08811 3.09160 3.14282 3.15539 3.17032 3.17693 3.18634 3.21404 3.21949 3.23843 3.27818 3.29734 3.30144 3.33081 3.36436 3.36895 3.39598 3.40381 3.41882 3.44166 3.46086 3.49129 3.50935 3.56377 3.58301 3.60502 3.63097 3.67576 3.67867 3.68899 3.69758 3.72709 3.74666 3.77049 3.77437 3.79673 3.80231 3.81471 3.82060 3.83070 3.84719 3.84862 3.85370 3.85772 3.89615 3.93179 3.97597 3.98679 3.99372 4.00364 4.00864 4.04599 4.06159 4.07573 4.07650 4.11146 4.13420 4.13715 4.17902 4.21596 4.25881 4.28727 4.30729 4.33666 4.36803 4.37458 4.39036 4.44185 4.59877 4.76556 4.86656 4.87473 4.89847 4.98848 5.11136 5.13383 5.30367 5.44159 5.82689 6.35789 6.38855 6.41039 6.46662 6.56732 6.66666 23.62040 23.67101 23.76124 23.85139 23.86999 23.89449 23.89466 23.92731 23.95287 23.95800 23.97012 23.98616 23.99632 24.00031 24.02604 24.09892 24.10870 24.11330 24.14592 24.20972 35.50345 35.57208 35.66388 50.04523 66.76676 66.83037 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 F F O N N N C 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 H H H H H -0.102150 -0.136265 -0.393713 0.086290 0.078674 -0.161109 0.024892 0.137680 0.429712 -0.590084 -0.482429 -0.061261 -0.280333 0.073322 -0.164198 -0.088413 -0.591228 -0.576917 -0.104447 -0.138184 -0.637684 1.192485 -0.936688 0.033404 -0.222172 -0.289180 0.144326 0.165177 0.144819 0.157353 0.165205 0.150433 0.158502 0.141490 0.143341 0.146879 0.147296 0.145123 0.147216 0.147583 0.148600 0.148470 0.157485 0.327838 0.183827 0.244427 0.183198 0.200184 0.201222 -0.00000 4.5986 -1.2681 -0.8472 4.8449 -109.9264 -149.3589 -157.2278 -5.0495 -14.6729 6.1701 28.9113 -10.5212 -18.3901 -5.0495 -14.6729 6.1701 241.6509 18.3863 21.9869 14.1096 -36.8897 -99.0170 66.9137 -21.3583 8.8979 9.6430 -8308.5644 -2677.6680 -1563.0159 -305.8599 -507.9406 -46.8314 73.2330 -0.4250 -3.8783 -2000.0730 -1659.5423 -767.1153 104.3870 -8.8818 -43.2843 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2022-07-24T00:00:00.000 0 Wavefunction isopyrazam_anti CONF15 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1215.5565728 RMSD=4.781e-10 Dipole=-1.7856953,-0.5712006,0.3439499 Quadrupole=21.6496705,-8.6510335,-12.998637,4.4946847,-9.9569334,-5.7984851 PG=C01 [X(C20H23F2N3O1)] 0 -1.6144343951 -1.4383098691 -2.0880534979 0 -2.6120813931 0.4516010057 -2.6234354546 0 -0.9130777725 0.5746231662 1.8877026567 0 -0.784359047 1.1123367895 -0.3233461304 0 -4.6903886778 -0.9486426063 0.9575308259 0 -4.512622158 -1.1713221523 -0.3573087358 0 3.2120990827 -0.7498244574 -0.0709553995 0 1.8318248144 -0.433670976 0.5905672831 0 3.8903272794 0.5279224654 0.5206986136 0 2.2264160647 -0.3224289252 2.0984339325 0 3.6389426994 0.3360947811 2.0500309259 0 1.6343234762 0.9807553255 0.0958976685 0 2.9076669829 1.5782783401 0.0511581741 0 3.8549345656 -2.1096558228 0.2387523811 0 0.5126049582 1.7006134024 -0.2945436432 0 3.0757139847 2.88695777 -0.3739393133 0 5.2591468886 -2.19461757 -0.3753579719 0 2.9722068583 -3.253962052 -0.2784897761 0 0.6777374233 3.0207265674 -0.7448222018 0 1.9419922817 3.6037085962 -0.7836985228 0 -1.4000403606 0.5541429665 0.7537015228 0 -2.7100267825 -0.0904866034 0.5080002214 0 -3.3195519284 -0.6534551746 -0.6453847915 0 -3.6397015114 -0.316253047 1.5134640195 0 -2.8361298088 -0.7959704505 -2.0439309145 0 -5.9167241156 -1.3868810228 1.6118898171 0 3.132764957 -0.6592234036 -1.1611703758 0 1.0114355353 -1.1178679309 0.3857201913 0 4.9289564195 0.7124580427 0.2506088995 0 2.2626589144 -1.3153807041 2.5526003865 0 1.4972520578 0.2687678499 2.6501451311 0 3.6783097841 1.2885599845 2.5822123102 0 4.4017276005 -0.3161326067 2.4819061198 0 3.9569651879 -2.2299872037 1.3220820953 0 4.0594533157 3.3432772423 -0.4102989892 0 5.7138491587 -3.1700914691 -0.1749012539 0 5.2171320236 -2.0634559984 -1.46290928 0 5.9272434548 -1.4285917431 0.0282755052 0 3.438593984 -4.2249047038 -0.0827870243 0 1.9883498252 -3.2565892669 0.1986934779 0 2.8192218969 -3.169282789 -1.3606664143 0 -0.1936419562 3.5817663756 -1.0657297325 0 2.045792482 4.6232823667 -1.1390273166 0 -1.3251739173 1.2562982837 -1.1658046617 0 -3.6093566803 -0.0625409877 2.5608294187 0 -3.5374080022 -1.3367432611 -2.677898851 0 -5.8536804508 -1.1327163499 2.6685156333 0 -6.7725554042 -0.8822113369 1.161838488 0 -6.0237268615 -2.4663377186 1.4987064095 Gaussian 16 24-Jul-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C20H23F2N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.23030639999973 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6144,-1.4383,-2.0881;-2.6121,.4516,-2.6234;-.9131,.5746,1.8877;-.7844,1.1123,-.3233;-4.6904,-.9486,.9575;-4.5126,-1.1713,-.3573;3.2121,-.7498,-.071;1.8318,-.4337,.5906;3.8903,.5279,.5207;2.2264,-.3224,2.0984;3.6389,.3361,2.05;1.6343,.9808,.0959;2.9077,1.5783,.0512;3.8549,-2.1097,.2388;.5126,1.7006,-.2945;3.0757,2.887,-.3739;5.2591,-2.1946,-.3754;2.9722,-3.254,-.2785;.6777,3.0207,-.7448;1.942,3.6037,-.7837;-1.4,.5541,.7537;-2.71,-.0905,.508;-3.3196,-.6535,-.6454;-3.6397,-.3163,1.5135;-2.8361,-.796,-2.0439;-5.9167,-1.3869,1.6119;3.1328,-.6592,-1.1612;1.0114,-1.1179,.3857;4.929,.7125,.2506;2.2627,-1.3154,2.5526;1.4973,.2688,2.6501;3.6783,1.2886,2.5822;4.4017,-.3161,2.4819;3.957,-2.23,1.3221;4.0595,3.3433,-.4103;5.7138,-3.1701,-.1749;5.2171,-2.0635,-1.4629;5.9272,-1.4286,.0283;3.4386,-4.2249,-.0828;1.9884,-3.2566,.1987;2.8192,-3.1693,-1.3607;-.1936,3.5818,-1.0657;2.0458,4.6233,-1.139;-1.3252,1.2563,-1.1658;-3.6094,-.0625,2.5608;-3.5374,-1.3367,-2.6779;-5.8537,-1.1327,2.6685;-6.7726,-.8822,1.1618;-6.0237,-2.4663,1.4987; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isopyrazam_anti/oct #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 isopyrazam_anti CONF15 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 19 19 16 14 14 14 12 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 1 1 1 1 1 18.9984033 18.9984033 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 2 2 2 0 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 1 1 1 1 1 6.7500000 6.7500000 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 736 A 710 A 710 1120 736 95 95 2409.7989040948 49 49 49 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 -0.0541096296 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.203111 0.000000 4.511146 4.822045 0.000000 3.210766 3.011238 2.279132 0.000000 4.356243 4.370739 4.177755 4.598407 0.000000 3.386185 3.373613 4.587496 4.372207 1.345359 0.000000 5.276184 6.471449 4.754744 4.416223 7.971614 7.741510 0.000000 4.478952 5.555342 3.199017 3.173294 6.552795 6.457136 1.562921 0.000000 6.401098 7.223069 4.994355 4.786089 8.717784 8.617882 1.562909 2.273098 0.000000 5.789991 6.804868 3.271931 4.121691 7.038181 7.222598 2.420844 1.562606 2.445597 0.000000 6.918831 7.805763 4.561155 5.079475 8.498345 8.632242 2.420743 2.447090 1.561682 1.559239 0.000000 4.601733 5.070181 3.140822 2.458273 6.668356 6.528535 2.347791 1.511392 2.339886 2.461507 2.872755 0.000000 5.841698 6.236223 4.356410 3.740108 8.058368 7.923878 2.351096 2.344427 1.513056 2.875435 2.464402 1.407281 0.000000 5.981532 7.521599 5.714747 5.676287 8.653736 8.441076 1.535675 2.650598 2.652841 3.050355 3.051078 3.808170 3.812265 0.000000 4.194498 4.092363 2.839476 1.424435 5.971381 5.788338 3.652657 2.660626 3.667265 3.571581 4.139194 1.388846 2.422973 5.096442 0.000000 6.606332 6.583480 5.135404 4.248765 8.763389 8.605391 3.651929 3.674794 2.651230 4.139336 3.563672 2.435562 1.386214 5.093989 2.825464 0.000000 7.124005 8.603055 7.133477 6.889312 10.115449 9.825219 2.523984 3.972465 3.176289 4.338455 3.861616 4.841944 4.466108 1.534980 6.140767 5.530804 0.000000 5.254369 7.100299 5.869062 5.760066 8.096766 7.769573 2.524148 3.163823 3.972946 3.847058 4.330710 4.456785 4.843901 1.534987 5.531520 6.142534 2.522239 0.000000 5.190504 4.577390 3.929924 2.440762 6.889897 6.683059 4.592836 3.879181 4.258679 4.653945 4.877211 2.404860 2.772513 6.114150 1.404535 2.430173 6.951664 6.697296 0.000000 6.306462 5.836095 4.946025 3.721807 8.230690 8.040197 4.590689 4.266284 3.867547 4.878744 4.646177 2.783565 2.394135 6.111243 2.429854 1.402483 6.692596 6.953001 1.392738 0.000000 3.477270 3.589514 1.234306 1.360395 3.623024 3.728235 4.863355 3.383392 5.295561 3.965838 5.207626 3.134018 4.483164 5.914031 2.464026 5.171651 7.292135 5.889281 3.556230 4.778350 0.000000 3.123531 3.179519 2.361139 2.417875 2.204618 2.272953 5.986776 4.555547 6.629273 5.191507 6.547461 4.493414 5.878092 6.873737 3.773257 6.566414 8.289476 6.550872 4.767196 6.079214 1.480534 0.000000 2.367428 2.373678 3.703488 3.106273 2.129711 1.332138 6.557570 5.302128 7.398497 6.196441 7.527624 5.268873 6.651621 7.373973 4.511115 7.314891 8.720216 6.817879 5.430269 6.769522 2.664631 1.420828 0.000000 4.281547 4.331228 2.892783 3.683439 1.346448 2.234485 7.045959 5.550056 7.641960 5.895215 7.327491 5.613115 6.971056 7.810938 4.957650 7.675914 9.288994 7.453762 5.905554 7.197108 2.520101 1.387884 2.208354 0.000000 1.380973 1.393721 4.586327 3.288132 3.531339 2.407532 6.362062 5.372303 7.319511 6.558414 7.743943 5.265033 6.558785 7.190741 4.528500 7.162592 8.382950 6.549449 5.348095 6.616329 3.422266 2.650653 1.486586 3.678439 0.000000 5.674674 5.677910 5.381454 6.027636 1.457442 2.428108 9.304473 7.873482 10.051638 8.226817 9.719639 8.057435 9.439170 9.894100 7.382641 10.152495 11.379881 9.277533 8.274540 9.612713 4.990440 3.630719 3.518310 2.518087 4.817080 0.000000 4.899183 6.031203 5.214101 4.379981 8.110141 7.704569 1.096846 2.193605 2.193604 3.399988 3.399807 2.552465 2.554765 2.141277 3.631131 3.632959 2.737962 2.745464 4.443258 4.442186 5.068068 6.103098 6.472902 7.289554 6.035368 9.492766 0.000000 3.621800 4.964688 2.970560 2.949825 5.732923 5.574062 2.277483 1.087716 3.318865 2.245504 3.433327 2.208213 3.313130 3.015084 2.942011 4.569131 4.447660 2.974676 4.303190 4.952450 2.957405 3.862609 4.476194 4.852573 4.561862 7.040970 2.665195 0.000000 7.274002 8.074369 6.068644 5.755980 9.787277 9.646844 2.277998 3.319851 1.088923 3.433536 2.245819 3.309158 2.207948 3.019601 4.558267 2.924554 2.991981 4.454358 4.938811 4.283816 6.350934 7.685378 8.408711 8.722095 8.236312 11.130548 2.664758 4.326120 0.000000 6.048358 7.326436 3.754931 4.842437 7.143082 7.375145 2.846811 2.193765 3.189937 1.092490 2.207737 3.420882 3.878983 2.918922 4.501682 5.185108 4.280764 3.503802 5.673341 5.952408 4.488488 5.514377 6.467328 6.075847 6.884441 8.233611 3.870364 2.509968 4.064534 0.000000 5.920070 6.688101 2.546479 3.841745 6.529466 6.872934 3.373814 2.201640 3.213800 1.088843 2.225199 2.655164 3.234010 4.126788 3.419196 4.300180 5.419759 4.812694 4.446424 4.807380 3.474513 4.734875 5.908690 5.293636 6.476590 7.667215 4.249964 2.699333 4.210847 1.762070 0.000000 7.567056 8.207819 4.698179 5.328108 8.813613 9.043405 3.378115 3.215935 2.207569 2.222009 1.091768 3.233324 2.661590 4.131691 4.297348 3.414210 4.835162 5.414490 4.803436 4.438926 5.447243 6.856746 7.947256 7.567756 8.257384 10.008206 4.254926 4.210426 2.707838 2.964026 2.408652 0.000000 7.637933 8.709044 5.421594 6.066750 9.240691 9.394579 2.849633 3.193020 2.195517 2.208862 1.092592 3.877303 3.424842 2.923602 5.186638 4.491542 3.525313 4.277167 5.951009 5.663888 6.115929 7.384055 8.337379 8.099535 8.549855 10.410277 3.872981 4.065815 2.512898 2.362014 2.967556 1.763075 0.000000 6.579990 8.118522 5.648282 6.029819 8.749370 8.699140 2.164777 2.877167 2.872755 2.690037 2.686229 4.148139 4.149598 1.094757 5.470532 5.462254 2.139680 2.140118 6.526517 6.521230 6.063988 7.049041 7.700914 7.836348 7.715736 9.913857 3.051745 3.284772 3.278842 2.285028 3.749362 3.747766 2.281632 0.000000 7.607328 7.600601 6.137778 5.333589 9.841304 9.688390 4.193643 4.497711 2.970115 4.805327 3.908094 3.423302 2.157493 5.495232 3.910483 1.085031 5.666460 6.687529 3.413495 2.165847 6.240211 7.645905 8.395168 8.738994 8.206777 11.224427 4.176430 5.461307 2.848516 5.806060 5.038234 3.649967 4.676888 5.837202 0.000000 7.769360 9.403887 7.886278 7.783825 10.698851 10.421567 3.482420 4.810827 4.181435 5.043751 4.642079 5.826267 5.520215 2.179724 7.126782 6.609631 1.094754 2.744880 8.000841 7.777011 8.083294 8.995110 9.389204 9.923905 9.068179 11.901374 3.733521 5.161261 3.983881 4.773880 6.130769 5.623581 4.114045 2.492267 6.724315 0.000000 6.888535 8.304753 7.467632 6.884923 10.259645 9.832923 2.771880 4.281737 3.522833 4.965755 4.537541 4.953142 4.570367 2.180222 6.137253 5.502556 1.096237 2.803541 6.853515 6.580625 7.453332 8.403389 8.690882 9.505526 8.173074 11.570432 2.531304 4.690357 3.274888 5.041116 6.016144 5.474212 4.390853 3.061361 5.628585 1.769275 0.000000 7.832997 9.137109 7.366161 7.185093 10.669020 10.450151 2.800461 4.251881 2.866959 4.382382 3.526746 4.923280 4.261412 2.191486 6.262144 5.188156 1.093649 3.486879 6.924697 6.470361 7.625390 8.753462 9.303649 9.745231 9.027234 11.949441 3.133021 4.938571 2.372784 4.451316 5.420337 4.354677 3.095976 2.489612 5.143124 1.766250 1.769447 0.000000 6.108952 8.058243 6.771657 6.810092 8.825900 8.521829 3.482474 4.172357 4.812237 4.632107 5.039025 5.512369 5.828959 2.179680 6.611960 7.127064 2.742640 1.094781 7.782017 8.001142 6.852109 7.432898 7.664483 8.241835 7.414569 9.922111 3.737717 3.970425 5.168161 4.097978 5.606320 6.128456 4.773235 2.494406 7.600665 2.509562 3.120865 3.745007 0.000000 4.638470 6.548210 5.094038 5.200765 7.106898 6.849826 2.802524 2.854283 4.247792 3.503568 4.365694 4.253351 4.923703 2.191164 5.195668 6.265257 3.486464 1.093474 6.481714 6.930435 5.129415 5.674030 5.971817 6.484532 5.861707 8.245188 3.147257 2.358701 4.939959 3.063399 4.321913 5.403287 4.436636 2.488244 6.943960 3.745184 3.822241 4.345745 1.766373 0.000000 4.814838 6.648642 6.204740 5.691581 8.166978 7.665149 2.769745 3.502262 4.284405 4.519001 4.959080 4.555039 4.953828 2.180287 5.492994 6.141455 2.806072 1.096212 6.578863 6.853892 6.011375 6.598749 6.672748 7.623523 6.171099 9.398393 2.537421 3.244420 4.702669 4.365819 5.445586 6.013043 5.040849 3.061679 6.697373 3.128084 2.642590 3.823475 1.769445 1.769060 0.000000 5.316480 4.251262 4.275893 2.645404 6.696187 6.461215 5.599226 4.792658 5.340554 5.577755 5.910250 3.384685 3.857398 7.105275 2.152266 3.413213 7.973464 7.574268 1.084919 2.154288 3.732590 4.721680 5.280635 5.807075 5.206169 8.038083 5.390741 5.064137 6.017200 6.565651 5.257643 5.792951 6.992622 7.530316 4.309906 9.015521 7.829608 7.985347 8.666223 7.288550 7.398716 0.000000 7.144285 6.426677 5.857273 4.582776 8.989885 8.786429 5.601011 5.348837 4.788421 5.913868 5.575679 3.868120 3.381038 7.106598 3.406730 2.158917 7.575790 7.978079 2.143632 1.084695 5.658099 6.895661 7.541523 7.984959 7.349851 10.348492 5.393224 6.029557 5.053540 6.995918 5.798321 5.256721 6.561967 7.528409 2.494852 8.667229 7.407750 7.283779 9.019199 7.992820 7.833989 2.470869 0.000000 2.862713 2.104366 3.155695 1.011406 4.549174 4.087399 5.080361 3.988418 5.529582 5.075571 5.985886 3.229000 4.416063 6.335294 2.081812 4.759613 7.475755 6.292635 2.702237 4.041128 2.045270 2.556026 2.809900 3.874072 2.695533 5.981999 4.852058 3.674730 6.435537 5.771708 4.847966 6.251681 6.969629 6.800350 5.824129 8.373927 7.342398 7.825089 7.342343 5.762590 6.066280 2.588085 4.764527 0.000000 5.242573 5.304291 2.851140 4.204690 2.127057 3.249741 7.343767 5.798804 7.794616 5.859829 7.277202 5.887320 7.173725 8.080740 5.315302 7.874172 9.582135 7.846265 6.230012 7.446122 2.920118 2.241357 3.273068 1.078084 4.726480 2.824590 7.724346 5.215030 8.879219 6.004185 5.118124 7.411883 8.015486 7.967531 8.901564 10.201140 9.904597 9.961258 8.601604 6.864106 8.145956 6.172521 8.223539 4.565592 0.000000 2.013966 2.014292 5.602245 4.372778 3.833580 2.522607 7.259234 6.350360 8.299353 7.554062 8.755097 6.309640 7.581827 7.984421 5.595402 8.178097 9.133292 7.197776 6.363315 7.617079 4.463146 3.519612 2.155332 4.315019 1.089101 4.905705 6.873915 5.488683 9.189924 7.810208 7.504234 9.307393 9.523398 8.541859 9.206351 9.757660 8.868274 9.844361 7.983776 6.518788 6.745372 6.162110 8.310365 3.728843 5.391942 0.000000 6.378836 6.404902 5.285284 6.299962 2.077162 3.309916 9.478379 7.992091 10.115163 8.140609 9.625478 8.194835 9.537361 10.055614 7.572124 10.254189 11.570987 9.543627 8.459396 9.753154 5.132925 3.954318 4.199218 2.627253 5.605904 1.088592 9.779923 7.234721 11.203401 8.119222 7.483362 9.835083 10.289559 9.963215 11.304151 12.084852 11.853178 12.076778 10.172397 8.491660 9.777584 8.258751 10.489546 6.396622 2.488747 5.830171 0.000000 6.121867 5.780735 6.081342 6.484018 2.093221 2.738374 10.061343 8.634981 10.774813 9.064880 10.520097 8.676548 10.049593 10.737889 7.865468 10.656156 12.200297 10.132134 8.624102 9.992594 5.576164 4.190283 3.904052 3.202924 5.077385 1.090727 10.176515 7.826136 11.844775 9.151882 8.481128 10.768022 11.266216 10.815026 11.732808 12.764465 12.330338 12.761990 10.816204 9.127912 10.178208 8.256589 10.647427 6.298024 3.554555 5.041464 1.782459 0.000000 5.776119 6.094731 5.959656 6.601345 2.091425 2.721267 9.524218 8.164934 10.402431 8.545225 10.075950 8.514462 9.910808 9.965072 7.956310 10.722145 11.440681 9.203565 8.947118 10.271685 5.572864 4.196043 3.898235 3.210399 5.049869 1.090636 9.704738 7.249181 11.472740 8.432057 8.085279 10.459577 10.690190 9.985052 11.792644 11.877160 11.631440 12.085726 9.753420 8.155238 9.320294 8.783267 11.060628 6.560033 3.568687 4.990170 1.782110 1.784287 0.000000 C20H23F2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.23030639999973 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8716,-.9943,2.2419;2.756,1.0079,2.4921;.9244,.433,-1.9314;.8234,1.2466,.1952;4.8198,-.7169,-.953;4.6949,-.7761,.3852;-3.0457,-.878,.3328;-1.7091,-.5658,-.4145;-3.8242,.2664,-.393;-2.1531,-.6778,-1.9085;-3.6044,-.108,-1.8932;-1.5922,.9107,-.1138;-2.9007,1.4284,-.0994;-3.6052,-2.3041,.2248;-.5102,1.744,.1389;-3.1433,2.7685,.1595;-4.9825,-2.3953,.8963;-2.6338,-3.3136,.8522;-.75,3.0988,.4211;-2.0486,3.602,.4313;1.4439,.5916,-.823;2.8004,.0676,-.5449;3.4787,-.3004,.6481;3.7139,-.2295,-1.5466;3.046,-.2884,2.0702;6.0534,-1.1597,-1.5904;-2.9415,-.6407,1.3986;-.8394,-1.1648,-.1537;-4.8647,.4197,-.1107;-2.1361,-1.722,-2.2293;-1.481,-.1197,-2.5584;-3.7223,.7623,-2.5418;-4.334,-.8574,-2.2089;-3.7298,-2.5714,-.8294;-4.1538,3.1634,.1731;-5.3767,-3.4151,.8401;-4.9182,-2.1205,1.9556;-5.7114,-1.7319,.4223;-3.0398,-4.329,.8006;-1.6659,-3.3173,.3433;-2.4559,-3.0786,1.908;.0909,3.7503,.6346;-2.2099,4.6508,.6559;1.3772,1.533,.9915;3.6368,-.1175,-2.616;3.7996,-.6967,2.7422;5.9435,-1.0505,-2.6679;6.8863,-.5481,-1.2411;6.2353,-2.2063,-1.3431; 0.3285778 0.1207017 0.1113274 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= 710 RedAO= T EigKep= 1.14D-06 NBF= 710 NBsUse= 706 1.00D-06 EigRej= 5.28D-07 NBFU= 706 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= 726 726 726 726 726 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1215.55657275196 -1215.55657275206 -0.000000000095 -1215.55657275 2 1.210491961912e+03 -7.659113546238e+03 2.823320662531e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323523334 LenY= 11322980902 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 4.6230 268.19 0.2224 0.000 94 96 0.10872 95 96 0.67698 -1215.38668084 2 Singlet-A 4.7440 261.35 0.1441 0.000 94 96 0.65938 95 96 -0.14588 95 98 -0.15887 3 Singlet-A 5.0204 246.96 0.0084 0.000 91 96 0.20456 92 96 -0.41313 93 96 0.49036 4 Singlet-A 5.2401 236.61 0.0093 0.000 94 96 0.19771 94 97 -0.10173 94 98 -0.27437 94 99 0.32815 95 96 0.10988 95 98 0.38441 95 99 0.28214 5 Singlet-A 5.3385 232.25 0.0131 0.000 94 97 -0.15652 95 97 0.67473 6 Singlet-A 5.5072 225.13 0.0060 0.000 94 97 0.67627 95 97 0.16976 7 Singlet-A 5.5813 222.14 0.0057 0.000 94 98 -0.35648 94 99 -0.25871 95 98 -0.32406 95 99 0.42020 8 Singlet-A 5.6563 219.20 0.3050 0.000 92 96 0.48643 93 96 0.42962 94 98 0.14841 9 Singlet-A 5.8169 213.14 0.0043 0.000 91 96 0.53888 92 96 0.14569 93 96 -0.11846 93 97 0.38147 10 Singlet-A 5.8550 211.76 0.0015 0.000 95 100 0.64942 95 102 0.20433 PT27264.200S 2022-07-24T13:30:17.000 -24.70279 -24.69981 -19.10048 -14.41584 -14.35705 -14.34992 -10.35068 -10.29320 -10.22693 -10.22632 -10.21669 -10.21203 -10.19751 -10.17385 -10.17321 -10.17284 -10.17256 -10.17100 -10.17094 -10.17028 -10.16565 -10.16416 -10.15833 -10.15545 -10.14797 -10.14742 -1.26546 -1.20868 -1.08090 -1.05119 -0.94358 -0.88968 -0.87431 -0.83423 -0.81645 -0.78513 -0.76151 -0.75519 -0.73762 -0.71188 -0.69827 -0.68945 -0.67373 -0.65445 -0.62208 -0.60956 -0.60250 -0.59544 -0.57377 -0.56983 -0.56041 -0.54850 -0.54555 -0.53798 -0.52274 -0.50768 -0.49935 -0.49460 -0.48656 -0.47689 -0.45967 -0.45009 -0.44611 -0.44044 -0.43777 -0.43328 -0.43093 -0.42678 -0.42361 -0.42109 -0.41757 -0.41068 -0.40155 -0.39191 -0.39096 -0.37626 -0.37099 -0.36787 -0.36658 -0.35331 -0.35013 -0.33996 -0.33279 -0.33207 -0.32492 -0.32116 -0.31648 -0.30820 -0.29892 -0.29021 -0.28473 -0.28047 -0.26876 -0.23886 -0.23589 -0.04134 -0.02052 -0.00985 -0.00568 0.00344 0.01183 0.01568 0.01878 0.02538 0.02944 0.03132 0.03409 0.03994 0.04309 0.04680 0.04683 0.04968 0.05530 0.05882 0.06256 0.06331 0.06445 0.07044 0.07257 0.07750 0.07933 0.08335 0.08497 0.09068 0.09263 0.09870 0.10049 0.10280 0.10409 0.10935 0.11071 0.11329 0.11713 0.12257 0.12315 0.12495 0.12950 0.13121 0.13501 0.13754 0.14116 0.14309 0.14815 0.15047 0.15455 0.15800 0.16117 0.16369 0.16407 0.16724 0.16926 0.17259 0.17359 0.17955 0.18001 0.18224 0.18402 0.18746 0.18940 0.19073 0.19224 0.19542 0.19589 0.19762 0.19978 0.20131 0.20351 0.20716 0.21110 0.21327 0.21607 0.21871 0.22131 0.22236 0.22429 0.22499 0.23009 0.23168 0.23480 0.23639 0.23855 0.24050 0.24213 0.24393 0.24719 0.24963 0.25250 0.25365 0.25604 0.26018 0.26240 0.26567 0.26644 0.26712 0.27207 0.27483 0.27689 0.27747 0.28165 0.28507 0.28699 0.28952 0.29592 0.29614 0.29835 0.30211 0.30580 0.31011 0.31351 0.31648 0.31904 0.32018 0.32289 0.32333 0.32966 0.33231 0.33532 0.34223 0.34485 0.34780 0.35303 0.35742 0.36108 0.36445 0.36863 0.37136 0.37382 0.37548 0.38084 0.38118 0.38995 0.39305 0.39583 0.40118 0.40630 0.41641 0.41671 0.42057 0.42287 0.42816 0.43543 0.44457 0.44780 0.45402 0.45929 0.46103 0.46542 0.47832 0.48208 0.48996 0.49529 0.50063 0.50398 0.51063 0.52058 0.52292 0.52930 0.53247 0.53491 0.53705 0.54991 0.55680 0.55810 0.56467 0.57156 0.57641 0.58394 0.58757 0.59237 0.59539 0.60240 0.60986 0.61356 0.61562 0.62129 0.62435 0.62960 0.63672 0.64547 0.64731 0.65031 0.66309 0.66719 0.66961 0.67151 0.67551 0.67994 0.68328 0.68684 0.69386 0.69975 0.70262 0.70411 0.70934 0.71201 0.71381 0.71911 0.71990 0.72447 0.72521 0.72993 0.73473 0.73628 0.73928 0.74941 0.75478 0.75661 0.75775 0.76331 0.77015 0.77439 0.77856 0.78050 0.78478 0.79623 0.79654 0.80315 0.80500 0.81538 0.81902 0.82341 0.83034 0.83479 0.84158 0.84754 0.85631 0.86266 0.86652 0.87360 0.87595 0.88675 0.88817 0.89247 0.90114 0.90485 0.91077 0.91938 0.93752 0.94024 0.94800 0.95652 0.96041 0.97178 0.98644 0.99072 0.99947 1.00530 1.01110 1.01535 1.02558 1.03156 1.03516 1.05078 1.05490 1.07459 1.07775 1.07982 1.08529 1.09745 1.10818 1.11646 1.12178 1.12985 1.14933 1.15365 1.15856 1.17109 1.18793 1.19243 1.19842 1.21572 1.22726 1.22918 1.23046 1.25791 1.26188 1.28916 1.29842 1.30688 1.31240 1.31952 1.32866 1.34753 1.35095 1.36236 1.37093 1.37566 1.38139 1.39378 1.41438 1.42999 1.43613 1.44034 1.44639 1.45006 1.45398 1.46584 1.47027 1.48220 1.48920 1.50015 1.50615 1.50964 1.51765 1.52106 1.52390 1.53240 1.53898 1.54319 1.54897 1.55228 1.55661 1.56249 1.56941 1.57397 1.57696 1.58285 1.59065 1.59651 1.60030 1.61040 1.61500 1.62391 1.63005 1.63301 1.63715 1.64425 1.65355 1.65648 1.66265 1.66427 1.66801 1.68242 1.68744 1.69563 1.70731 1.71015 1.72284 1.72711 1.72970 1.73218 1.73830 1.75196 1.75731 1.76746 1.76806 1.78115 1.78516 1.78899 1.79658 1.79988 1.82039 1.82219 1.82553 1.83562 1.84114 1.84166 1.85047 1.85538 1.86501 1.87397 1.88169 1.89377 1.89889 1.90574 1.91483 1.92258 1.92647 1.94088 1.94487 1.94567 1.95506 1.95705 1.96905 1.97686 1.98240 1.99746 1.99969 2.00867 2.01139 2.01230 2.03353 2.04187 2.04634 2.05916 2.06053 2.06854 2.07164 2.08463 2.09688 2.10312 2.11568 2.13027 2.13635 2.16106 2.16565 2.16920 2.17167 2.18146 2.18882 2.19959 2.20643 2.21815 2.23360 2.25137 2.26126 2.27570 2.28820 2.29255 2.30298 2.31462 2.33524 2.33728 2.34683 2.35253 2.37327 2.38100 2.39252 2.40418 2.42167 2.43488 2.44645 2.45316 2.45670 2.46866 2.47360 2.47857 2.47947 2.49110 2.51023 2.51610 2.51783 2.53528 2.53906 2.54582 2.55869 2.56497 2.58011 2.58456 2.58757 2.59948 2.60851 2.61901 2.62328 2.62922 2.64589 2.65458 2.65780 2.68730 2.69410 2.70745 2.71631 2.71929 2.72474 2.73174 2.74354 2.74409 2.74876 2.75122 2.76617 2.77241 2.77991 2.78205 2.78549 2.79269 2.79831 2.81195 2.81845 2.82905 2.84651 2.85785 2.86353 2.87719 2.88086 2.90103 2.90554 2.91475 2.91987 2.93284 2.93479 2.95431 2.96396 2.96913 2.97639 2.99705 3.00092 3.00645 3.02574 3.03117 3.04233 3.04438 3.05934 3.06536 3.07016 3.07891 3.08811 3.09160 3.14282 3.15539 3.17032 3.17693 3.18634 3.21404 3.21949 3.23843 3.27818 3.29734 3.30144 3.33081 3.36436 3.36895 3.39598 3.40381 3.41882 3.44166 3.46086 3.49129 3.50935 3.56377 3.58301 3.60502 3.63097 3.67576 3.67867 3.68899 3.69758 3.72709 3.74666 3.77049 3.77437 3.79673 3.80231 3.81471 3.82060 3.83070 3.84719 3.84862 3.85370 3.85772 3.89615 3.93179 3.97597 3.98679 3.99372 4.00364 4.00864 4.04599 4.06159 4.07573 4.07650 4.11146 4.13420 4.13715 4.17902 4.21596 4.25881 4.28727 4.30729 4.33666 4.36803 4.37458 4.39036 4.44185 4.59877 4.76556 4.86656 4.87473 4.89847 4.98848 5.11136 5.13383 5.30367 5.44159 5.82689 6.35789 6.38855 6.41039 6.46662 6.56732 6.66666 23.62040 23.67101 23.76124 23.85139 23.86999 23.89449 23.89466 23.92731 23.95287 23.95800 23.97012 23.98616 23.99632 24.00031 24.02604 24.09892 24.10870 24.11330 24.14592 24.20972 35.50345 35.57208 35.66388 50.04523 66.76676 66.83037 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 F F O N N N C 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 H H H H H -0.102150 -0.136265 -0.393713 0.086290 0.078674 -0.161109 0.024892 0.137680 0.429712 -0.590084 -0.482429 -0.061261 -0.280333 0.073322 -0.164198 -0.088413 -0.591228 -0.576917 -0.104447 -0.138184 -0.637684 1.192485 -0.936688 0.033404 -0.222172 -0.289180 0.144326 0.165177 0.144819 0.157353 0.165205 0.150433 0.158502 0.141490 0.143341 0.146879 0.147296 0.145123 0.147216 0.147583 0.148600 0.148470 0.157485 0.327838 0.183827 0.244427 0.183198 0.200184 0.201222 -0.00000 4.5986 -1.2681 -0.8472 4.8449 -109.9264 -149.3589 -157.2278 -5.0495 -14.6729 6.1701 28.9113 -10.5212 -18.3901 -5.0495 -14.6729 6.1701 241.6509 18.3863 21.9869 14.1096 -36.8897 -99.0170 66.9137 -21.3583 8.8979 9.6430 -8308.5644 -2677.6680 -1563.0159 -305.8599 -507.9406 -46.8314 73.2330 -0.4250 -3.8783 -2000.0730 -1659.5423 -767.1153 104.3870 -8.8818 -43.2843 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2022-07-24T00:00:00.000 0 Electronic spectrum isopyrazam_anti CONF15 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1215.5565728 RMSD=4.605e-10 PG=C01 [X(C20H23F2N3O1)] 0 -1.6144343951 -1.4383098691 -2.0880534979 0 -2.6120813931 0.4516010057 -2.6234354546 0 -0.9130777725 0.5746231662 1.8877026567 0 -0.784359047 1.1123367895 -0.3233461304 0 -4.6903886778 -0.9486426063 0.9575308259 0 -4.512622158 -1.1713221523 -0.3573087358 0 3.2120990827 -0.7498244574 -0.0709553995 0 1.8318248144 -0.433670976 0.5905672831 0 3.8903272794 0.5279224654 0.5206986136 0 2.2264160647 -0.3224289252 2.0984339325 0 3.6389426994 0.3360947811 2.0500309259 0 1.6343234762 0.9807553255 0.0958976685 0 2.9076669829 1.5782783401 0.0511581741 0 3.8549345656 -2.1096558228 0.2387523811 0 0.5126049582 1.7006134024 -0.2945436432 0 3.0757139847 2.88695777 -0.3739393133 0 5.2591468886 -2.19461757 -0.3753579719 0 2.9722068583 -3.253962052 -0.2784897761 0 0.6777374233 3.0207265674 -0.7448222018 0 1.9419922817 3.6037085962 -0.7836985228 0 -1.4000403606 0.5541429665 0.7537015228 0 -2.7100267825 -0.0904866034 0.5080002214 0 -3.3195519284 -0.6534551746 -0.6453847915 0 -3.6397015114 -0.316253047 1.5134640195 0 -2.8361298088 -0.7959704505 -2.0439309145 0 -5.9167241156 -1.3868810228 1.6118898171 0 3.132764957 -0.6592234036 -1.1611703758 0 1.0114355353 -1.1178679309 0.3857201913 0 4.9289564195 0.7124580427 0.2506088995 0 2.2626589144 -1.3153807041 2.5526003865 0 1.4972520578 0.2687678499 2.6501451311 0 3.6783097841 1.2885599845 2.5822123102 0 4.4017276005 -0.3161326067 2.4819061198 0 3.9569651879 -2.2299872037 1.3220820953 0 4.0594533157 3.3432772423 -0.4102989892 0 5.7138491587 -3.1700914691 -0.1749012539 0 5.2171320236 -2.0634559984 -1.46290928 0 5.9272434548 -1.4285917431 0.0282755052 0 3.438593984 -4.2249047038 -0.0827870243 0 1.9883498252 -3.2565892669 0.1986934779 0 2.8192218969 -3.169282789 -1.3606664143 0 -0.1936419562 3.5817663756 -1.0657297325 0 2.045792482 4.6232823667 -1.1390273166 0 -1.3251739173 1.2562982837 -1.1658046617 0 -3.6093566803 -0.0625409877 2.5608294187 0 -3.5374080022 -1.3367432611 -2.677898851 0 -5.8536804508 -1.1327163499 2.6685156333 0 -6.7725554042 -0.8822113369 1.161838488 0 -6.0237268615 -2.4663377186 1.4987064095 Gaussian 16 24-Jul-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C20H23F2N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.23030639999973 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6144,-1.4383,-2.0881;-2.6121,.4516,-2.6234;-.9131,.5746,1.8877;-.7844,1.1123,-.3233;-4.6904,-.9486,.9575;-4.5126,-1.1713,-.3573;3.2121,-.7498,-.071;1.8318,-.4337,.5906;3.8903,.5279,.5207;2.2264,-.3224,2.0984;3.6389,.3361,2.05;1.6343,.9808,.0959;2.9077,1.5783,.0512;3.8549,-2.1097,.2388;.5126,1.7006,-.2945;3.0757,2.887,-.3739;5.2591,-2.1946,-.3754;2.9722,-3.254,-.2785;.6777,3.0207,-.7448;1.942,3.6037,-.7837;-1.4,.5541,.7537;-2.71,-.0905,.508;-3.3196,-.6535,-.6454;-3.6397,-.3163,1.5135;-2.8361,-.796,-2.0439;-5.9167,-1.3869,1.6119;3.1328,-.6592,-1.1612;1.0114,-1.1179,.3857;4.929,.7125,.2506;2.2627,-1.3154,2.5526;1.4973,.2688,2.6501;3.6783,1.2886,2.5822;4.4017,-.3161,2.4819;3.957,-2.23,1.3221;4.0595,3.3433,-.4103;5.7138,-3.1701,-.1749;5.2171,-2.0635,-1.4629;5.9272,-1.4286,.0283;3.4386,-4.2249,-.0828;1.9884,-3.2566,.1987;2.8192,-3.1693,-1.3607;-.1936,3.5818,-1.0657;2.0458,4.6233,-1.139;-1.3252,1.2563,-1.1658;-3.6094,-.0625,2.5608;-3.5374,-1.3367,-2.6779;-5.8537,-1.1327,2.6685;-6.7726,-.8822,1.1618;-6.0237,-2.4663,1.4987; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isopyrazam_anti/oct #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 isopyrazam_anti CONF15 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 19 19 16 14 14 14 12 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 1 1 1 1 1 18.9984033 18.9984033 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 2 2 2 0 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 1 1 1 1 1 6.7500000 6.7500000 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1377 A 1221 A 1221 1761 1377 95 95 2409.7989040948 49 49 49 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 -0.0541096296 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.203111 0.000000 4.511146 4.822045 0.000000 3.210766 3.011238 2.279132 0.000000 4.356243 4.370739 4.177755 4.598407 0.000000 3.386185 3.373613 4.587496 4.372207 1.345359 0.000000 5.276184 6.471449 4.754744 4.416223 7.971614 7.741510 0.000000 4.478952 5.555342 3.199017 3.173294 6.552795 6.457136 1.562921 0.000000 6.401098 7.223069 4.994355 4.786089 8.717784 8.617882 1.562909 2.273098 0.000000 5.789991 6.804868 3.271931 4.121691 7.038181 7.222598 2.420844 1.562606 2.445597 0.000000 6.918831 7.805763 4.561155 5.079475 8.498345 8.632242 2.420743 2.447090 1.561682 1.559239 0.000000 4.601733 5.070181 3.140822 2.458273 6.668356 6.528535 2.347791 1.511392 2.339886 2.461507 2.872755 0.000000 5.841698 6.236223 4.356410 3.740108 8.058368 7.923878 2.351096 2.344427 1.513056 2.875435 2.464402 1.407281 0.000000 5.981532 7.521599 5.714747 5.676287 8.653736 8.441076 1.535675 2.650598 2.652841 3.050355 3.051078 3.808170 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9.543627 8.459396 9.753154 5.132925 3.954318 4.199218 2.627253 5.605904 1.088592 9.779923 7.234721 11.203401 8.119222 7.483362 9.835083 10.289559 9.963215 11.304151 12.084852 11.853178 12.076778 10.172397 8.491660 9.777584 8.258751 10.489546 6.396622 2.488747 5.830171 0.000000 6.121867 5.780735 6.081342 6.484018 2.093221 2.738374 10.061343 8.634981 10.774813 9.064880 10.520097 8.676548 10.049593 10.737889 7.865468 10.656156 12.200297 10.132134 8.624102 9.992594 5.576164 4.190283 3.904052 3.202924 5.077385 1.090727 10.176515 7.826136 11.844775 9.151882 8.481128 10.768022 11.266216 10.815026 11.732808 12.764465 12.330338 12.761990 10.816204 9.127912 10.178208 8.256589 10.647427 6.298024 3.554555 5.041464 1.782459 0.000000 5.776119 6.094731 5.959656 6.601345 2.091425 2.721267 9.524218 8.164934 10.402431 8.545225 10.075950 8.514462 9.910808 9.965072 7.956310 10.722145 11.440681 9.203565 8.947118 10.271685 5.572864 4.196043 3.898235 3.210399 5.049869 1.090636 9.704738 7.249181 11.472740 8.432057 8.085279 10.459577 10.690190 9.985052 11.792644 11.877160 11.631440 12.085726 9.753420 8.155238 9.320294 8.783267 11.060628 6.560033 3.568687 4.990170 1.782110 1.784287 0.000000 C20H23F2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.23030639999973 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8716,-.9943,2.2419;2.756,1.0079,2.4921;.9244,.433,-1.9314;.8234,1.2466,.1952;4.8198,-.7169,-.953;4.6949,-.7761,.3852;-3.0457,-.878,.3328;-1.7091,-.5658,-.4145;-3.8242,.2664,-.393;-2.1531,-.6778,-1.9085;-3.6044,-.108,-1.8932;-1.5922,.9107,-.1138;-2.9007,1.4284,-.0994;-3.6052,-2.3041,.2248;-.5102,1.744,.1389;-3.1433,2.7685,.1595;-4.9825,-2.3953,.8963;-2.6338,-3.3136,.8522;-.75,3.0988,.4211;-2.0486,3.602,.4313;1.4439,.5916,-.823;2.8004,.0676,-.5449;3.4787,-.3004,.6481;3.7139,-.2295,-1.5466;3.046,-.2884,2.0702;6.0534,-1.1597,-1.5904;-2.9415,-.6407,1.3986;-.8394,-1.1648,-.1537;-4.8647,.4197,-.1107;-2.1361,-1.722,-2.2293;-1.481,-.1197,-2.5584;-3.7223,.7623,-2.5418;-4.334,-.8574,-2.2089;-3.7298,-2.5714,-.8294;-4.1538,3.1634,.1731;-5.3767,-3.4151,.8401;-4.9182,-2.1205,1.9556;-5.7114,-1.7319,.4223;-3.0398,-4.329,.8006;-1.6659,-3.3173,.3433;-2.4559,-3.0786,1.908;.0909,3.7503,.6346;-2.2099,4.6508,.6559;1.3772,1.533,.9915;3.6368,-.1175,-2.616;3.7996,-.6967,2.7422;5.9435,-1.0505,-2.6679;6.8863,-.5481,-1.2411;6.2353,-2.2063,-1.3431; 0.3285778 0.1207017 0.1113274 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= 1221 RedAO= T EigKep= 1.34D-06 NBF= 1221 NBsUse= 1214 1.00D-06 EigRej= 9.41D-07 NBFU= 1214 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= 1345 1345 1345 1345 1345 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1215.56268981448 -1215.63362355720 -0.070933742720 -1215.63366030824 -0.000036751047 -1215.63398359811 -0.000323289869 -1215.63401469578 -0.000031097670 -1215.63401844605 -0.000003750264 -1215.63401899380 -0.000000547758 -1215.63401902747 -0.000000033664 -1215.63401903071 -0.000000003240 -1215.63401903122 -0.000000000517 -1215.63401903092 0.000000000304 -1215.63401903 11 1.210136729292e+03 -7.659167743081e+03 2.823652645716e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320804882 LenY= 11318907376 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. PT23018.300S 2022-07-24T14:18:19.000 -24.70160 -24.69873 -19.09899 -14.41409 -14.35514 -14.34805 -10.34703 -10.28977 -10.22408 -10.22377 -10.21484 -10.21005 -10.19511 -10.17248 -10.17165 -10.17159 -10.17111 -10.16972 -10.16967 -10.16882 -10.16472 -10.16330 -10.15742 -10.15457 -10.14693 -10.14640 -1.26121 -1.20540 -1.07656 -1.04726 -0.94099 -0.88786 -0.87111 -0.83241 -0.81335 -0.78433 -0.75924 -0.75283 -0.73634 -0.71021 -0.69642 -0.68840 -0.67330 -0.65203 -0.62006 -0.60779 -0.60007 -0.59387 -0.57204 -0.56763 -0.55810 -0.54619 -0.54451 -0.53731 -0.52085 -0.50577 -0.49812 -0.49343 -0.48466 -0.47537 -0.45885 -0.44876 -0.44523 -0.43901 -0.43661 -0.43196 -0.42926 -0.42575 -0.42261 -0.42022 -0.41636 -0.40941 -0.40075 -0.39126 -0.39014 -0.37614 -0.37040 -0.36612 -0.36557 -0.35281 -0.34954 -0.33939 -0.33223 -0.33089 -0.32428 -0.32052 -0.31601 -0.30779 -0.29843 -0.28956 -0.28343 -0.27919 -0.26769 -0.23847 -0.23540 -0.04039 -0.01948 -0.00997 -0.00554 0.00227 0.01053 0.01455 0.01770 0.02416 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0.78802 0.79177 0.79347 0.79676 0.80344 0.80709 0.81482 0.81834 0.82576 0.82844 0.82962 0.83584 0.84338 0.85223 0.85348 0.85728 0.86191 0.86534 0.86769 0.87775 0.88492 0.88841 0.88881 0.89356 0.90065 0.91011 0.91362 0.91771 0.92454 0.92619 0.93063 0.93558 0.94049 0.94266 0.94795 0.95394 0.95943 0.96403 0.96944 0.97405 0.98485 0.98708 0.99323 0.99647 1.00463 1.00867 1.01251 1.01775 1.02281 1.02608 1.03171 1.03793 1.03914 1.04774 1.05635 1.05983 1.06631 1.07288 1.07358 1.07888 1.07983 1.08526 1.09164 1.09794 1.10016 1.10211 1.10881 1.11196 1.11336 1.12383 1.12855 1.13170 1.13805 1.13992 1.14456 1.14889 1.15089 1.15980 1.16708 1.16790 1.17257 1.17878 1.18666 1.18756 1.19009 1.19350 1.19902 1.20157 1.20761 1.21353 1.21630 1.21795 1.22066 1.22366 1.23065 1.23080 1.23512 1.24021 1.24378 1.24735 1.25345 1.25751 1.25883 1.26344 1.26958 1.27258 1.27670 1.28018 1.28308 1.28818 1.29005 1.29850 1.30277 1.31050 1.31474 1.31740 1.32118 1.32429 1.32464 1.32962 1.33444 1.33862 1.33985 1.34217 1.34689 1.34883 1.35292 1.35937 1.36337 1.36686 1.36918 1.37452 1.38259 1.39096 1.39312 1.39858 1.40613 1.40818 1.41214 1.41532 1.42096 1.42335 1.42725 1.42822 1.43251 1.43639 1.44142 1.44288 1.45090 1.45317 1.45589 1.46164 1.46510 1.47189 1.47564 1.47703 1.48130 1.48198 1.48669 1.49254 1.49600 1.49857 1.50125 1.50830 1.51343 1.51656 1.52087 1.52907 1.53277 1.53454 1.53748 1.54591 1.55168 1.55671 1.55760 1.56155 1.56244 1.57193 1.57425 1.57981 1.58185 1.58962 1.59703 1.59811 1.59934 1.61480 1.61644 1.61944 1.63540 1.63882 1.64137 1.64653 1.65491 1.65619 1.66655 1.67625 1.68269 1.68458 1.69239 1.70259 1.70332 1.70627 1.71080 1.71611 1.73343 1.73657 1.73985 1.74164 1.75315 1.75837 1.76138 1.76801 1.77438 1.77620 1.79235 1.79409 1.79637 1.80349 1.81201 1.81873 1.82611 1.83442 1.84196 1.84753 1.85493 1.86535 1.86859 1.87014 1.88618 1.89032 1.89114 1.90724 1.92106 1.92556 1.93095 1.93789 1.94000 1.94786 1.96089 1.96580 1.96944 1.97499 1.97908 1.99318 2.00063 2.01370 2.01513 2.02084 2.02282 2.02826 2.03440 2.04189 2.05248 2.06155 2.06848 2.07362 2.07712 2.08305 2.08967 2.09714 2.10543 2.10783 2.11405 2.11957 2.12609 2.13074 2.14405 2.15088 2.15600 2.16022 2.17175 2.17802 2.18256 2.19193 2.20431 2.21121 2.22046 2.23030 2.23968 2.25412 2.25540 2.26304 2.26893 2.27429 2.27765 2.29051 2.30328 2.31768 2.32062 2.32606 2.32935 2.33583 2.34838 2.35533 2.36489 2.37342 2.38854 2.39637 2.41904 2.42921 2.43299 2.45010 2.45340 2.46507 2.48061 2.48340 2.50228 2.51062 2.52990 2.53481 2.53672 2.54111 2.54872 2.55610 2.56179 2.57062 2.57485 2.58084 2.59245 2.61855 2.62609 2.64213 2.66601 2.67396 2.68302 2.69884 2.70760 2.72544 2.73689 2.74189 2.75141 2.75535 2.76032 2.76604 2.78248 2.79361 2.79903 2.80460 2.80907 2.81865 2.82786 2.83596 2.84520 2.85139 2.85619 2.86769 2.87161 2.87625 2.88635 2.89972 2.90602 2.91247 2.91666 2.91758 2.92598 2.93090 2.93937 2.94210 2.94819 2.95106 2.95619 2.95861 2.96941 2.97754 2.98381 2.99344 3.00472 3.00489 3.00979 3.01435 3.02573 3.02820 3.03092 3.04156 3.04585 3.05047 3.05432 3.05688 3.06938 3.07773 3.08266 3.09545 3.10030 3.10608 3.11969 3.12745 3.13600 3.14426 3.14914 3.15871 3.17004 3.17309 3.17542 3.18132 3.19599 3.20097 3.20159 3.20684 3.21486 3.21541 3.21899 3.22305 3.23752 3.24162 3.25605 3.25913 3.26526 3.26781 3.27897 3.28009 3.28774 3.29758 3.30860 3.31086 3.31563 3.32189 3.32300 3.33646 3.33917 3.34402 3.35543 3.36465 3.37021 3.37457 3.37999 3.38085 3.38362 3.39648 3.40776 3.41962 3.42654 3.42753 3.43167 3.43939 3.44624 3.45162 3.45810 3.46855 3.47040 3.47385 3.48044 3.49608 3.50095 3.50726 3.51068 3.51422 3.52247 3.52889 3.54300 3.55381 3.56155 3.57080 3.58081 3.58142 3.58437 3.59122 3.59767 3.60027 3.60667 3.61346 3.63086 3.63446 3.64074 3.65616 3.65833 3.66777 3.67573 3.68384 3.69840 3.71578 3.71763 3.73823 3.74292 3.74372 3.75428 3.75768 3.76603 3.76919 3.78621 3.80005 3.80889 3.81705 3.82213 3.82826 3.83192 3.83502 3.84336 3.85329 3.86762 3.87865 3.88640 3.89769 3.91087 3.92348 3.92862 3.94674 3.95976 3.96621 3.97034 3.97425 3.98329 3.99959 4.01875 4.02135 4.02931 4.03914 4.04838 4.05384 4.06138 4.07732 4.08157 4.10304 4.10876 4.11016 4.12197 4.13808 4.14197 4.15047 4.16456 4.16656 4.17282 4.18093 4.18977 4.20733 4.21505 4.21833 4.23211 4.24850 4.25230 4.25722 4.26143 4.27260 4.27806 4.29505 4.30316 4.31038 4.31210 4.31659 4.32158 4.32940 4.33301 4.33933 4.34601 4.36465 4.36854 4.37466 4.37856 4.38444 4.39379 4.39578 4.40445 4.41491 4.41695 4.42914 4.43824 4.44384 4.44853 4.45379 4.46212 4.47125 4.47356 4.48651 4.48903 4.50276 4.51138 4.51812 4.51823 4.52775 4.53167 4.53559 4.54093 4.54131 4.55371 4.56018 4.57332 4.59699 4.60500 4.61491 4.62256 4.62715 4.64136 4.64442 4.65865 4.68097 4.68875 4.69660 4.70361 4.71338 4.71496 4.72717 4.73347 4.73900 4.74933 4.75262 4.75993 4.77162 4.78170 4.79631 4.80364 4.81654 4.82077 4.82497 4.83249 4.83781 4.85427 4.85594 4.86814 4.88392 4.89070 4.89376 4.90528 4.91156 4.92744 4.92752 4.93341 4.94418 4.96985 4.97479 4.99187 5.00062 5.00422 5.03103 5.04815 5.06269 5.06397 5.09198 5.11307 5.11953 5.12353 5.13388 5.15478 5.17103 5.19200 5.23988 5.24807 5.26676 5.30090 5.30957 5.33666 5.35012 5.37361 5.42977 5.43793 5.47837 5.50526 5.50659 5.54266 5.59466 5.60220 5.63309 5.66753 5.69700 5.70930 5.73315 5.74483 5.76121 5.77235 5.79522 5.80586 5.81397 5.81945 5.82988 5.84494 5.85838 5.86094 5.87312 5.89569 5.91252 5.94528 5.99782 6.00280 6.02134 6.06695 6.13130 6.16047 6.23152 6.28118 6.31460 6.39461 6.45041 6.50014 6.52106 6.55774 6.60681 6.60900 6.61489 6.62447 6.63775 6.64062 6.67618 6.70912 6.73517 6.73830 6.77102 6.80651 6.86224 6.89575 6.90019 6.91085 6.99265 7.08921 7.11348 7.14662 7.17921 7.19154 7.19379 7.20031 7.23244 7.25925 7.26953 7.29579 7.30025 7.31321 7.31802 7.32721 7.33022 7.34032 7.34174 7.35102 7.36392 7.37167 7.37685 7.40751 7.41138 7.42896 7.43770 7.44518 7.46002 7.47973 7.48808 7.49960 7.50897 7.51695 7.52787 7.54386 7.55535 7.56464 7.56920 7.57746 7.59039 7.59715 7.61136 7.64908 7.66147 7.67074 7.69015 7.70127 7.72377 7.72869 7.73180 7.73719 7.75712 7.81065 7.81699 7.82947 7.83446 7.85272 7.85745 7.87865 7.89051 7.90053 7.90509 7.92083 7.92626 7.94656 7.95766 7.98647 8.00450 8.01928 8.03010 8.03137 8.04451 8.05702 8.09008 8.10841 8.12057 8.15279 8.17130 8.23081 8.28195 8.29153 8.31601 8.33858 8.36546 8.37892 8.40205 8.44808 8.45859 8.47312 8.50347 8.53743 8.56670 8.58358 8.59406 8.64077 8.70342 8.71616 8.78381 8.86525 8.92175 8.98616 9.06965 9.21858 9.44938 10.16433 10.45758 10.47944 10.50582 10.57791 10.69343 10.77273 10.79971 10.85001 10.95397 11.02325 11.22663 11.39936 11.45971 12.19438 14.47207 14.49291 14.69379 14.86092 15.12615 19.31165 19.34199 19.36243 19.38716 19.41138 19.42434 19.45014 19.46973 19.67444 19.77480 24.15081 24.32093 24.36667 24.39039 24.40106 24.41376 24.44381 24.47669 24.53039 24.57750 24.67383 24.77740 24.97450 25.01321 25.15895 25.24629 25.40643 25.42353 25.47781 25.80214 36.13474 36.18283 36.24177 50.46217 67.01661 67.02595 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 F F O N N N C 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 H H H H H -0.441139 -0.455365 -0.827746 -0.677584 -0.469026 -0.696770 -0.049069 -0.390587 -0.482832 -0.349364 -0.130692 0.264179 0.631811 0.129917 0.003822 -0.183140 -0.482457 -0.497404 -0.086763 -0.330176 0.490599 0.316850 0.076961 0.088913 0.946996 -0.051311 0.107571 0.148964 0.101138 0.153401 0.160602 0.139266 0.150401 0.114989 0.154074 0.146542 0.154504 0.157220 0.146428 0.169452 0.155748 0.149031 0.149458 0.298196 0.216391 0.190734 0.167977 0.159398 0.159894 -0.00000 4.5070 -1.2694 -0.7837 4.7475 -110.5713 -149.2772 -156.7529 -4.6911 -14.3586 6.1654 28.2958 -10.4101 -17.8858 -4.6911 -14.3586 6.1654 240.0969 17.2908 22.7022 15.6245 -35.9726 -97.9548 66.1820 -20.6247 8.7313 9.8847 -8325.5645 -2684.6939 -1559.9670 -298.4934 -498.2580 -43.7424 71.9677 1.6472 -2.3893 -2000.4217 -1660.5695 -764.6531 104.4502 -6.8365 -41.5152 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2022-07-24T00:00:00.000 0 Single Point isopyrazam_antiCONF15 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1215.634019 RMSD=4.893e-09 Dipole=-1.7487914,-0.5725271,0.3202944 Quadrupole=21.2112066,-8.5961706,-12.615036,4.2247838,-9.7172231,-5.747732 PG=C01 [X(C20H23F2N3O1)] 0 -1.6144343951 -1.4383098691 -2.0880534979 0 -2.6120813931 0.4516010057 -2.6234354546 0 -0.9130777725 0.5746231662 1.8877026567 0 -0.784359047 1.1123367895 -0.3233461304 0 -4.6903886778 -0.9486426063 0.9575308259 0 -4.512622158 -1.1713221523 -0.3573087358 0 3.2120990827 -0.7498244574 -0.0709553995 0 1.8318248144 -0.433670976 0.5905672831 0 3.8903272794 0.5279224654 0.5206986136 0 2.2264160647 -0.3224289252 2.0984339325 0 3.6389426994 0.3360947811 2.0500309259 0 1.6343234762 0.9807553255 0.0958976685 0 2.9076669829 1.5782783401 0.0511581741 0 3.8549345656 -2.1096558228 0.2387523811 0 0.5126049582 1.7006134024 -0.2945436432 0 3.0757139847 2.88695777 -0.3739393133 0 5.2591468886 -2.19461757 -0.3753579719 0 2.9722068583 -3.253962052 -0.2784897761 0 0.6777374233 3.0207265674 -0.7448222018 0 1.9419922817 3.6037085962 -0.7836985228 0 -1.4000403606 0.5541429665 0.7537015228 0 -2.7100267825 -0.0904866034 0.5080002214 0 -3.3195519284 -0.6534551746 -0.6453847915 0 -3.6397015114 -0.316253047 1.5134640195 0 -2.8361298088 -0.7959704505 -2.0439309145 0 -5.9167241156 -1.3868810228 1.6118898171 0 3.132764957 -0.6592234036 -1.1611703758 0 1.0114355353 -1.1178679309 0.3857201913 0 4.9289564195 0.7124580427 0.2506088995 0 2.2626589144 -1.3153807041 2.5526003865 0 1.4972520578 0.2687678499 2.6501451311 0 3.6783097841 1.2885599845 2.5822123102 0 4.4017276005 -0.3161326067 2.4819061198 0 3.9569651879 -2.2299872037 1.3220820953 0 4.0594533157 3.3432772423 -0.4102989892 0 5.7138491587 -3.1700914691 -0.1749012539 0 5.2171320236 -2.0634559984 -1.46290928 0 5.9272434548 -1.4285917431 0.0282755052 0 3.438593984 -4.2249047038 -0.0827870243 0 1.9883498252 -3.2565892669 0.1986934779 0 2.8192218969 -3.169282789 -1.3606664143 0 -0.1936419562 3.5817663756 -1.0657297325 0 2.045792482 4.6232823667 -1.1390273166 0 -1.3251739173 1.2562982837 -1.1658046617 0 -3.6093566803 -0.0625409877 2.5608294187 0 -3.5374080022 -1.3367432611 -2.677898851 0 -5.8536804508 -1.1327163499 2.6685156333 0 -6.7725554042 -0.8822113369 1.161838488 0 -6.0237268615 -2.4663377186 1.4987064095