Gaussian 16 GINC-CIBELES21 PAULAPLA Optimization difenoconazole_RR CONF49 water EM64L-G16RevC.01 5-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 44 44 105 105 712 (5D, 7F) 6-311+G(d,p) 126 126 C1[X(C19H17Cl2N3O3)] C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 389.12759999999975 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;8;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8831,-.2386,2.3911;-6.8436,-2.0653,.8376;3.4802,-1.0236,1.1901;4.0955,-.1968,-.7752;-2.1102,.3169,-1.6578;3.1117,2.4841,.2967;3.6307,2.8903,-.8654;1.7426,4.0173,-.4104;3.2294,.0242,.3008;3.8355,-2.1777,.4274;3.6129,1.3342,1;4.1317,-1.6025,-.9667;1.777,.0558,-.1755;2.7413,-3.2216,.4306;.6834,-.0511,.679;1.4976,.2717,-1.5232;-.6246,.0211,.224;.206,.3347,-2.0097;-.8582,.2032,-1.1308;1.982,3.1502,.5407;2.7802,3.8087,-1.2426;-3.1843,-.2604,-1.0253;-4.3028,.5278,-.8098;-3.1829,-1.6033,-.6729;-5.4378,-.0297,-.241;-4.3116,-2.1581,-.0924;-5.431,-1.3674,.1186;4.7396,-2.5928,.8782;4.696,1.4028,1.0944;3.1904,1.352,2.0025;5.1173,-1.8756,-1.3406;3.3838,-1.9221,-1.7006;1.821,-2.8465,-.0192;2.5184,-3.558,1.4428;3.0643,-4.0916,-.143;2.3131,.3833,-2.2231;-1.4405,-.0539,.9301;.0263,.4891,-3.0652;1.3854,2.9894,1.4252;2.9194,4.3619,-2.1579;-4.2953,1.5723,-1.0914;-2.3154,-2.2258,-.8504;-6.3133,.5829,-.0775;-4.3135,-3.2033,.1835; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2508570/Gau-17759.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2508570/" chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF49/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization difenoconazole_RR CONF49 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7339 1.7319 1.397 1.4283 1.3989 1.4191 1.3631 1.3736 1.336 1.4381 1.3339 1.3073 1.3092 1.3464 1.5337 1.5288 1.5369 1.5123 1.0922 1.0893 1.0881 1.089 1.0956 1.392 1.3932 1.0908 1.0897 1.091 1.3867 1.3816 1.0805 1.3868 1.0817 1.3864 1.0817 1.0789 1.0785 1.3852 1.3883 1.3866 1.0819 1.3852 1.0823 1.3852 1.0811 1.3867 1.081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 108.1049 106.0223 120.3374 122.212 109.6527 127.2289 102.2292 101.857 105.0712 107.7888 112.6049 109.3146 110.6032 111.22 103.2904 112.1234 107.0148 113.5629 110.9254 109.6137 111.8938 109.7864 107.5858 109.9964 109.6876 107.7757 104.0926 108.5344 111.2186 113.0818 111.5265 108.3368 123.6127 119.6744 116.6257 111.8488 111.2868 109.5765 108.4601 107.891 107.6275 121.5971 115.9972 122.384 122.3553 119.4245 118.2161 119.0999 119.5827 121.3138 119.3429 120.3559 120.3008 122.9134 116.874 120.1582 110.6553 122.9445 126.3807 115.5863 121.4183 122.9924 117.6357 121.5077 120.7768 119.7362 120.2196 120.0421 119.5376 121.0298 119.4314 119.3924 119.8122 120.7942 119.5466 119.7139 120.7376 119.537 119.4573 121.0053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 -32.594 -149.09 87.8618 14.6422 -108.0027 131.7757 37.7944 153.2391 -83.9749 -27.7356 -148.432 92.4828 -26.6293 156.0532 130.3117 -52.9139 170.9853 1.1556 -72.3155 50.1125 167.1372 95.6298 -141.9422 -24.9175 -1.5146 -179.9996 -170.7001 10.8149 -0.4736 178.9117 1.1196 179.5404 -0.3898 -179.7644 -166.6608 71.0311 -47.3448 79.6476 -42.6605 -161.0364 -42.77 -165.0781 76.5461 47.4339 -136.0789 164.6552 -18.8576 -73.6749 102.8123 7.9993 125.596 -112.0113 129.6799 -112.7234 9.6693 -106.3453 11.2514 133.644 61.6954 -59.7947 -178.7088 -54.9219 -176.412 64.674 -179.606 58.9039 -60.0102 -0.2265 178.0083 -176.8124 1.4223 -178.8193 1.9369 -2.0915 178.6646 178.4819 -0.8348 0.1547 -179.162 1.165 -179.0823 -179.5824 0.1703 -178.3895 -1.1569 0.915 178.1475 177.9155 0.5199 -1.8374 -179.233 176.5056 -2.9659 -0.2936 -179.7652 -177.0197 2.5833 -0.3458 179.2573 0.7447 -179.6513 -179.7828 -0.1788 0.5239 -179.9724 -179.0855 0.4182 179.6505 -0.569 0.0505 179.831 179.712 -0.0687 0.2135 -179.5672 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 739 A 712 A 1142 739 2796.9969947900 44 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= 712 RedAO= T EigKep= 1.62D-06 NBF= 712 NBsUse= 708 1.00D-06 EigRej= 9.99D-07 NBFU= 708 Berny optimization. local minimum Step number 30 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00155 0.00292 0.00541 0.00754 0.01179 0.01314 0.01506 0.01788 0.01949 0.02197 0.02245 0.02258 0.02261 0.02265 0.02270 0.02273 0.02276 0.02279 0.02280 0.02283 0.02288 0.02299 0.02359 0.02543 0.02644 0.02657 0.02732 0.03907 0.04013 0.04606 0.04835 0.04934 0.05524 0.05675 0.05743 0.05877 0.06067 0.06555 0.07067 0.07881 0.08952 0.09542 0.10697 0.11217 0.11874 0.13120 0.14828 0.15175 0.15826 0.15881 0.15981 0.15989 0.15999 0.15999 0.16015 0.16023 0.16035 0.16076 0.16079 0.16138 0.19653 0.20259 0.21929 0.22032 0.22495 0.23059 0.23409 0.23723 0.23906 0.24348 0.24670 0.24923 0.25024 0.25225 0.26702 0.27528 0.28164 0.28856 0.30286 0.30803 0.31451 0.32282 0.34044 0.34200 0.34571 0.34697 0.34729 0.34860 0.34943 0.34981 0.35202 0.35736 0.35771 0.35784 0.35846 0.35865 0.35880 0.35996 0.36138 0.36194 0.37438 0.39304 0.40443 0.41692 0.42164 0.42774 0.43496 0.43689 0.44080 0.45568 0.47405 0.47661 0.47868 0.48008 0.48060 0.48376 0.49210 0.49415 0.51760 0.52925 0.54158 0.56600 0.59285 0.61066 0.63801 -4.36391357e-09 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 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 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 3.34324 3.33899 2.67836 2.75239 2.67796 2.72097 2.61121 2.64023 2.57577 2.74438 2.54132 2.49590 2.50569 2.57556 2.90839 2.90677 2.91118 2.86639 2.06237 2.05680 2.05567 2.05691 2.06795 2.64253 2.64798 2.06522 2.06406 2.06779 2.63166 2.61962 2.04382 2.62957 2.04243 2.63167 2.04609 2.03786 2.03866 2.62413 2.62916 2.63453 2.04625 2.63047 2.04672 2.62822 2.04523 2.63136 2.04526 1.88834 1.84456 2.07452 2.13267 1.91017 2.22993 1.79034 1.79068 1.82978 1.86749 1.96876 1.89751 1.93557 1.95846 1.80356 1.93947 1.84974 1.99141 1.93767 1.93305 1.96803 1.90654 1.88344 1.89492 1.90299 1.90729 1.81742 1.88084 1.92322 1.97867 1.94450 1.91568 2.16933 2.07756 2.03453 1.92944 1.93095 1.91285 1.90262 1.89610 1.89111 2.13213 2.01425 2.13651 2.13706 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0.00079 0.00079 0.00087 0.00127 0.00110 0.00073 0.00055 -0.00079 -0.00090 -0.00029 -0.00039 -0.00055 -0.00049 -0.00039 -0.00032 -0.00012 -0.00009 -0.00002 0.00002 -0.00123 -0.00006 -0.00129 -0.00012 0.00142 0.00030 0.00139 0.00027 0.00053 0.00036 -0.00011 -0.00029 -0.00037 -0.00030 0.00032 0.00039 -0.00012 -0.00000 0.00006 0.00017 -0.00028 -0.00009 -0.00036 -0.00017 0.00027 0.00016 0.00015 0.00004 -0.00007 0.00005 -0.00026 -0.00015 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00004 -0.00002 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00002 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00004 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 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-0.00018 -0.00018 0.00007 0.00008 0.00008 0.00008 0.00008 0.00008 0.00008 0.00008 0.00008 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00004 0.00002 0.00003 -0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00002 -0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00004 0.00002 3.34324 3.33898 2.67837 2.75237 2.67794 2.72098 2.61117 2.64022 2.57576 2.74438 2.54132 2.49591 2.50570 2.57555 2.90839 2.90678 2.91121 2.86639 2.06236 2.05681 2.05568 2.05691 2.06795 2.64250 2.64798 2.06522 2.06406 2.06779 2.63168 2.61960 2.04381 2.62957 2.04244 2.63169 2.04609 2.03786 2.03866 2.62414 2.62915 2.63453 2.04625 2.63047 2.04672 2.62822 2.04524 2.63135 2.04526 1.88831 1.84456 2.07452 2.13267 1.91018 2.22994 1.79034 1.79069 1.82977 1.86749 1.96872 1.89755 1.93558 1.95845 1.80357 1.93947 1.84974 1.99141 1.93767 1.93305 1.96803 1.90653 1.88345 1.89494 1.90298 1.90728 1.81743 1.88083 1.92322 1.97868 1.94449 1.91567 2.16932 2.07756 2.03454 1.92945 1.93094 1.91285 1.90262 1.89610 1.89111 2.13211 2.01428 2.13651 2.13706 2.06759 2.07851 2.07610 2.09658 2.11047 2.07913 2.11447 2.08959 2.14530 2.03488 2.10251 1.92774 2.14118 2.21422 2.00562 2.12449 2.15304 2.06907 2.09239 2.12063 2.08369 2.09151 2.10799 2.08354 2.09318 2.10646 2.07617 2.10062 2.10640 2.07635 2.10101 2.10581 2.07946 2.07775 2.12598 -0.53740 -2.55070 1.57056 0.19862 -1.94434 2.23771 0.67097 2.66326 -1.45876 -0.53341 -2.63960 1.55372 -0.25852 2.91673 1.91606 -1.27495 3.01498 0.01668 -1.40478 0.70378 2.77558 1.56564 -2.60899 -0.53718 -0.02009 3.13086 -3.00821 0.14274 -0.00839 3.12427 0.01383 -3.13761 -0.00309 -3.13558 -3.02551 1.14252 -0.93392 1.29019 -0.82497 -2.90140 -0.85729 -2.97245 1.23430 0.84009 -2.36766 2.88650 -0.32125 -1.27077 1.80466 0.20279 2.24206 -1.86985 2.31084 -1.93308 0.23819 -1.77325 0.26602 2.43729 1.03856 -1.07082 3.12809 -0.99197 -3.10135 1.09755 3.08969 0.98031 -1.10397 -0.00718 3.10766 -3.08410 0.03074 -3.11104 0.03791 -0.03055 3.11840 3.10816 -0.02429 -0.00837 -3.14081 0.00793 -3.13219 -3.14106 0.00200 -3.12259 -0.01593 0.00978 3.11644 3.12495 0.01615 -0.01808 -3.12689 3.09027 -0.05218 -0.00107 3.13967 -3.09455 0.05249 -0.00387 -3.14003 0.00563 -3.14019 -3.13510 0.00227 0.00411 3.14112 3.14022 -0.00595 3.13733 -0.00543 -0.00002 3.14041 3.14095 0.00052 0.00394 -3.13649 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001737 0.000418 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.506834e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7692 1.7669 1.4173 1.4565 1.4171 1.4399 1.3818 1.3972 1.363 1.4523 1.3448 1.3208 1.326 1.3629 1.5391 1.5382 1.5405 1.5168 1.0914 1.0884 1.0878 1.0885 1.0943 1.3984 1.4012 1.0929 1.0923 1.0942 1.3926 1.3862 1.0815 1.3915 1.0808 1.3926 1.0827 1.0784 1.0788 1.3886 1.3913 1.3941 1.0828 1.392 1.0831 1.3908 1.0823 1.3925 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 108.1937 105.6856 118.8611 122.1929 109.4448 127.7656 102.5791 102.5982 104.8384 106.9992 112.8015 108.7196 110.8998 112.2117 103.3366 111.1235 105.9821 114.0996 111.0201 110.7554 112.76 109.2365 107.9134 108.571 109.0334 109.2796 104.1305 107.7642 110.1925 113.3693 111.4114 109.7603 124.2934 119.0352 116.5701 110.5489 110.6353 109.5981 109.0123 108.6387 108.3525 122.1622 115.4083 122.4132 122.4443 118.4643 119.0901 118.9513 120.1264 120.9201 119.125 121.1502 119.7247 122.915 116.591 120.4657 110.4524 122.6801 126.865 114.9139 121.7243 123.3597 118.5464 119.8876 121.5036 119.3863 119.8342 120.7795 119.3777 119.9306 120.6909 118.9555 120.3565 120.6876 118.9661 120.3793 120.654 119.1444 119.046 121.8095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 -30.7824 -146.1339 89.9947 11.3695 -111.4133 128.2001 38.4423 152.5914 -83.5841 -30.5679 -151.2428 89.0157 -14.8337 167.0951 109.8261 -73.0038 172.734 0.9551 -80.4774 40.3328 159.039 89.7018 -149.4881 -30.7818 -1.1537 179.3873 -172.3484 8.1925 -0.4776 179.0054 0.7967 -179.7725 -0.1817 -179.6553 -173.345 65.4655 -53.5053 73.9276 -47.2619 -166.2327 -49.1119 -170.3014 70.7278 48.134 -135.6562 165.3856 -18.4046 -72.8115 103.3984 11.6292 128.4702 -107.1248 132.4113 -110.7478 13.6572 -101.5891 15.2519 139.6569 59.5009 -61.3578 179.2215 -56.8402 -177.6989 62.8805 177.0215 56.1628 -63.2578 -0.4103 178.0568 -176.7052 1.7619 -178.2504 2.1718 -1.7511 178.6711 178.0842 -1.3911 -0.4792 -179.9545 0.455 -179.4605 -179.9698 0.1147 -178.9117 -0.9127 0.5593 178.5582 179.0466 0.925 -1.0367 -179.1582 177.061 -2.99 -0.0613 179.8877 -177.3059 3.0054 -0.2216 -179.9102 0.3221 -179.9203 -179.6264 0.1312 0.2352 179.9741 179.9214 -0.3397 179.7572 -0.3104 0.0004 179.9328 179.9619 0.0294 0.2238 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0557187280 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;8;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8831,-.2386,2.3911;-6.8436,-2.0653,.8376;3.4802,-1.0237,1.1901;4.0955,-.1968,-.7752;-2.1102,.3169,-1.6578;3.1117,2.4841,.2967;3.6307,2.8903,-.8654;1.7425,4.0173,-.4104;3.2294,.0242,.3008;3.8355,-2.1777,.4274;3.6129,1.3342,1;4.1317,-1.6025,-.9666;1.777,.0558,-.1755;2.7413,-3.2216,.4306;.6834,-.0511,.679;1.4976,.2717,-1.5232;-.6245,.0212,.224;.206,.3347,-2.0097;-.8582,.2032,-1.1308;1.982,3.1502,.5407;2.7802,3.8087,-1.2426;-3.1843,-.2604,-1.0253;-4.3028,.5278,-.8098;-3.1829,-1.6033,-.6729;-5.4378,-.0297,-.241;-4.3116,-2.1581,-.0924;-5.431,-1.3674,.1186;4.7396,-2.5928,.8782;4.696,1.4028,1.0944;3.1904,1.352,2.0025;5.1173,-1.8756,-1.3406;3.3838,-1.9221,-1.7006;1.821,-2.8465,-.0192;2.5184,-3.558,1.4429;3.0643,-4.0916,-.143;2.3131,.3833,-2.2231;-1.4405,-.0539,.9301;.0263,.4891,-3.0652;1.3854,2.9894,1.4252;2.9194,4.3619,-2.1579;-4.2953,1.5723,-1.0914;-2.3154,-2.2258,-.8503;-6.3133,.5829,-.0775;-4.3135,-3.2034,.1835; 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5.584240 4.028630 7.226818 4.794496 3.772848 5.299876 4.391313 5.123512 2.061809 0.000000 5.311868 4.485380 7.064371 7.284354 1.373625 6.994215 7.509778 6.553681 6.555452 7.420494 7.269548 7.438290 5.043424 6.782368 4.231676 4.738207 2.862194 3.580070 2.374134 6.385491 7.223549 0.000000 6.142181 3.986685 8.184191 8.429578 2.360282 7.747612 8.277985 6.991584 7.630207 8.665015 8.159888 8.700784 6.130963 8.075623 5.235758 5.849680 3.854180 4.669699 3.474691 6.942525 7.817933 1.385234 0.000000 5.270921 3.986962 6.942823 7.413734 2.409871 7.567557 8.164203 7.477932 6.686778 7.127296 7.590109 7.320484 5.253550 6.239582 4.380026 5.113208 3.160386 4.126373 2.979400 7.123429 8.072906 1.388302 2.411299 0.000000 6.850245 2.698752 9.086616 9.549750 3.633198 8.927599 9.547493 8.244074 8.684252 9.542299 9.236667 9.725025 7.215597 8.805511 6.189963 7.059347 4.835936 5.925651 4.671039 8.110234 9.125353 2.397255 1.386568 2.783399 0.000000 6.069423 2.698957 7.977716 8.659848 3.663623 8.763963 9.442722 8.653915 7.860229 8.163726 8.728567 8.506646 6.479136 7.151783 5.475821 6.457382 4.294628 5.504432 4.310444 8.257603 9.339147 2.396349 2.780088 1.385247 2.412580 0.000000 6.804950 1.731857 8.982003 9.639749 4.125535 9.372499 10.060408 8.985283 8.773382 9.307066 9.479911 9.627032 7.353063 8.385867 6.279553 7.306696 5.004155 6.261207 4.993835 8.691330 9.801480 2.753524 2.393009 2.395082 1.385164 1.386710 0.000000 4.764839 11.595223 2.036100 2.981563 7.862413 5.363214 5.859600 7.371375 3.076180 1.092183 4.087284 2.180335 4.111237 2.142158 4.790951 4.948010 6.002900 6.120772 6.571845 6.379684 7.022612 8.476474 9.713486 8.133270 10.554683 9.113450 10.272309 0.000000 4.348972 12.052194 2.715734 2.532745 7.421460 2.077371 2.681027 4.221684 2.163690 3.742430 1.089328 3.687562 3.456536 5.064302 4.288056 4.284962 5.565483 5.562017 6.102435 3.274972 3.862632 8.328120 9.239534 8.616022 10.321292 9.758361 10.544330 4.001774 0.000000 2.829144 10.663705 2.527372 3.306648 6.524213 2.048819 3.284079 3.875884 2.158838 3.918688 1.088073 4.293124 2.901966 4.856993 3.163085 4.057481 4.414485 5.102841 5.246753 2.613530 4.090805 7.239005 8.045814 7.517240 9.021509 8.543358 9.234314 4.384716 1.759045 0.000000 5.876570 12.159084 3.132190 2.045030 7.559426 5.070620 5.014997 6.854284 3.141282 2.204560 4.247907 1.088958 4.030577 3.254915 5.202686 4.212681 6.246176 5.427175 6.330268 6.215158 6.146821 8.463110 9.736341 8.331436 10.771580 9.515373 10.660931 2.362278 4.105490 5.030619 0.000000 5.082339 10.538630 3.028685 2.083156 5.932902 4.845466 4.890613 6.295647 2.795957 2.190417 4.236679 1.095572 2.969837 2.577583 4.056612 2.898620 4.852571 3.909882 4.778732 5.719835 5.780675 6.808580 8.116614 6.654261 9.139618 7.865223 9.017715 2.989740 4.537516 4.946750 1.771093 0.000000 3.672976 8.741838 2.745557 3.572935 5.305349 5.493767 6.074732 6.875431 3.213491 2.169084 4.661336 2.790092 2.906807 1.090844 3.097809 3.477025 3.776710 4.085389 4.208869 6.024907 6.834376 5.723017 7.036476 5.197293 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8.975579 8.051937 8.534339 8.874300 8.805072 6.641164 7.630188 5.593190 6.627015 4.364888 5.650346 4.403279 8.399815 9.840383 2.402797 2.799940 1.391985 2.432036 0.000000 6.628493 1.766916 9.000636 9.686872 4.145120 9.363825 10.304753 9.109586 8.745972 9.484090 9.374977 9.756873 7.321576 8.696618 6.186588 7.333639 4.905391 6.313705 4.991123 8.601745 10.113723 2.748871 2.399026 2.398736 1.390793 1.392453 0.000000 4.889704 11.835912 2.046411 2.962002 7.964561 5.326468 5.809431 7.372828 3.082031 1.091357 4.052606 2.184130 4.157107 2.159886 4.876546 4.983160 6.100277 6.181955 6.655397 6.383491 7.002702 8.638387 9.681614 8.540914 10.562806 9.520310 10.470810 0.000000 4.362395 11.917295 2.651515 2.542492 7.490773 2.082131 2.648770 4.248799 2.149495 3.681573 1.088414 3.684748 3.475039 5.016560 4.303050 4.329031 5.598270 5.612997 6.145871 3.317993 3.862854 8.339004 8.976393 8.835464 10.027686 9.896212 10.431724 3.867316 0.000000 2.841355 10.413459 2.562103 3.325047 6.512819 2.065003 3.308651 3.935387 2.155000 3.974149 1.087816 4.330766 2.871557 4.913900 3.135379 4.028657 4.389718 5.071142 5.214303 2.669330 4.143063 7.153525 7.655514 7.663333 8.595521 8.597053 9.010626 4.413933 1.774781 0.000000 5.976808 12.355456 3.177549 2.052890 7.572769 5.042481 5.007766 6.772467 3.171748 2.210939 4.275067 1.088471 4.052462 3.257656 5.243384 4.203314 6.276857 5.419612 6.338071 6.145889 6.103115 8.550202 9.668055 8.625877 10.753662 9.820623 10.802328 2.378944 4.118168 5.090425 0.000000 5.104141 10.723844 3.012792 2.087711 5.917432 4.841163 5.021362 6.274300 2.776934 2.191260 4.227050 1.094314 2.942268 2.600775 4.034865 2.868350 4.828745 3.887306 4.752722 5.641276 5.878871 6.875259 8.057034 6.908517 9.133684 8.131996 9.146306 3.015572 4.520497 4.926073 1.785413 0.000000 3.743517 9.066157 2.713678 3.622552 5.483692 5.622151 6.335368 7.109587 3.248955 2.158438 4.692996 2.801554 3.003510 1.092868 3.205663 3.608571 3.915973 4.253952 4.374445 6.154975 7.143234 5.972669 7.155093 5.646081 7.947654 6.613431 7.690934 3.066883 5.207763 4.867198 3.685570 2.487843 0.000000 4.004233 9.908288 2.729102 4.365450 7.027048 6.301017 7.114963 8.083464 3.887773 2.159058 5.072274 3.507118 4.162808 1.092251 4.220349 5.092021 5.139220 5.882840 5.890598 6.973419 8.091760 7.350790 8.427122 6.933217 9.070271 7.693153 8.721641 2.482313 5.350775 5.052281 4.159436 3.669112 1.779076 0.000000 5.241134 10.606269 3.392842 4.113485 7.122643 6.674305 7.199019 8.371381 4.193869 2.147447 5.609262 2.834286 4.436370 1.094225 4.887622 4.932460 5.681950 5.717678 6.044170 7.448556 8.172287 7.650807 8.879808 7.223590 9.650483 8.143841 9.302815 2.512571 5.816595 5.910275 3.237382 2.718472 1.776533 1.772843 0.000000 4.913222 10.055312 3.871172 2.348500 4.491698 3.409142 3.423019 4.095809 2.692623 4.003618 3.610490 2.954508 2.139590 4.575919 3.362837 1.081540 3.854456 2.132895 3.373457 3.815034 3.817161 5.726059 6.683765 6.260109 7.958462 7.601853 8.338250 4.924955 4.244218 4.384632 3.663614 2.561196 4.044141 5.477331 5.048744 0.000000 2.774765 5.596443 5.077220 5.837672 2.707774 5.438050 6.500311 5.710075 4.744924 5.817118 5.297363 6.127945 3.417877 5.433312 2.149054 3.853616 1.080810 3.400589 2.156394 4.894130 6.578416 2.541854 3.113988 2.906105 3.865492 3.694527 4.091866 6.794806 6.345600 4.947179 7.213211 5.779022 4.521754 5.548139 6.293901 4.935099 0.000000 5.619840 8.439859 5.726694 4.741497 2.565131 5.084927 5.243124 4.856052 4.689688 5.890245 5.528382 5.084836 3.424621 5.928557 3.854558 2.155649 3.394283 1.082743 2.146395 4.838217 5.077036 3.941695 4.895782 4.645960 6.222033 6.025138 6.677045 6.936498 6.386732 6.008898 5.862652 4.347009 5.037647 6.738667 6.355350 2.472225 4.291893 0.000000 3.557719 9.339049 4.582005 4.610544 5.214857 2.130148 3.236878 2.153310 3.606380 5.837431 2.830495 5.777401 3.235514 6.513108 3.164159 3.783879 3.705400 4.251819 4.216789 1.078388 3.156332 5.892813 6.059195 6.803399 7.105438 7.746812 7.863199 6.557833 3.756558 2.579993 6.637029 5.984266 6.057064 6.802549 7.487801 4.322322 4.186412 5.037237 0.000000 7.137922 12.516624 6.486552 4.938348 7.128982 3.134753 2.099229 2.153708 5.130679 7.203738 4.480818 6.281130 5.216280 8.281680 6.114410 4.794390 6.615025 5.395584 6.291062 3.140069 1.078810 8.325714 8.667398 9.356209 9.982044 10.583864 10.845963 7.776854 4.732033 5.190170 6.626502 6.476600 7.968545 8.981186 8.917709 4.357808 7.475000 5.481867 4.169357 0.000000 6.050476 4.888186 8.180569 8.280086 2.611518 7.243839 7.979843 6.366262 7.436447 8.898453 7.734952 8.789976 5.984104 8.624317 5.145233 5.706046 3.867498 4.602409 3.516918 6.222775 7.460550 2.144044 1.082829 3.400520 2.158974 3.882627 3.388700 9.938945 8.818199 7.527187 9.805006 8.265929 7.617538 8.917485 9.358442 6.597979 3.504710 4.817483 5.634122 8.048797 0.000000 5.394208 4.885600 6.769523 7.174281 2.642599 7.771149 8.536074 7.981564 6.544373 6.854686 7.600164 6.942686 5.141314 5.959007 4.407691 4.943203 3.318676 4.016461 3.054032 7.413834 8.608508 2.147664 3.400992 1.083075 3.882854 2.156311 3.388345 7.878777 8.563786 7.541921 7.903835 6.162166 4.889923 6.244605 6.362078 5.818503 3.174438 4.359262 6.975775 9.312608 4.284595 0.000000 7.162251 2.869780 9.722285 10.240234 4.545433 9.289360 10.189442 8.598717 9.247971 10.436165 9.572369 10.597041 7.830302 9.911854 6.720808 7.791331 5.440311 6.740169 5.461397 8.283667 9.761724 3.387276 2.154078 3.882169 1.082292 3.411170 2.154549 11.435187 10.655775 9.166355 11.655903 10.074043 8.915780 9.985777 10.639248 8.772245 4.656254 7.042679 7.509759 10.423787 2.495226 4.965144 0.000000 6.607895 2.868533 8.557390 9.359459 4.561553 9.702219 10.627277 9.854905 8.538088 8.745200 9.457107 9.111363 7.198519 7.689246 6.166104 7.244540 5.058041 6.349431 5.170567 9.210364 10.663731 3.388181 3.882225 2.152396 3.410694 1.082306 2.155707 9.684165 10.438978 9.171928 10.096949 8.421841 6.720022 7.676218 8.112196 8.195448 4.406450 6.733889 8.560965 11.427637 4.964931 2.492147 4.302193 0.000000 C19H17Cl2N3O3 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 0 389.12759999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;8;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5405,-1.064,2.2024;-7.2098,-.4525,.8722;3.088,-1.9849,.8165;3.9373,-.7743,-.8743;-2.0768,1.0373,-1.6544;3.5149,1.6729,.8473;4.385,2.2456,-.0319;2.6677,3.6495,.4138;3.0514,-.6956,.229;3.341,-2.9579,-.2373;3.6341,.286,1.2613;3.7376,-2.0826,-1.4414;1.6402,-.2888,-.2284;2.1239,-3.8301,-.4798;.4916,-.4077,.5602;1.4791,.3121,-1.4839;-.7621,.0098,.1207;.2457,.7385,-1.9515;-.8781,.5755,-1.1453;2.4969,2.5188,1.0849;3.8352,3.426,-.253;-3.2662,.6627,-1.0243;-3.9787,1.6274,-.3244;-3.7409,-.6384,-1.1567;-5.1986,1.2879,.259;-4.9554,-.985,-.5715;-5.6675,-.0151,.1293;4.1854,-3.5588,.1048;4.6848,.0461,1.4132;3.0996,.1705,2.2017;4.672,-2.3884,-1.9083;2.9418,-2.0515,-2.192;1.2661,-3.219,-.7714;1.8694,-4.3944,.4201;2.3362,-4.5412,-1.2838;2.3515,.4394,-2.1103;-1.6256,-.099,.7616;.1438,1.1926,-2.9291;1.6793,2.2752,1.7446;4.2926,4.1511,-.9078;-3.5829,2.6315,-.2366;-3.1634,-1.371,-1.7071;-5.7676,2.0277,.8069;-5.3402,-1.9923,-.6647; 0.2978143 0.0843028 0.0756222 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= 729 729 729 729 729 MxSgAt= 44 MxSgA2= 44. 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= 712 RedAO= T EigKep= 1.70D-06 NBF= 712 NBsUse= 708 1.00D-06 EigRej= 9.42D-07 NBFU= 708 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= 723 723 723 723 723 MxSgAt= 44 MxSgA2= 44. 1 -5.48702716e-02 -1.93605965e+00 -4.89515488e-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 17 17 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000702065 -0.001608689 0.015885411 -0.012592774 -0.006241274 0.006518011 0.002204189 -0.001567031 0.015982235 0.009922460 0.008460416 -0.009715830 -0.001767999 0.006402201 -0.010840180 0.000585127 -0.004936492 0.010999756 0.014739827 -0.002343693 -0.011037469 -0.010504423 0.010493654 -0.004098078 -0.007872967 0.010361165 0.001765897 0.004163404 -0.011971454 -0.003798253 0.004883665 -0.001436578 0.007454926 0.003013641 -0.011371213 -0.006742685 -0.000722311 -0.000741438 -0.001431843 -0.003831080 -0.003527479 0.000251154 -0.001556411 0.000856976 -0.006119420 0.002795686 0.000315746 -0.004549558 -0.003793991 -0.000085834 0.003540493 0.000774951 0.001319786 -0.004597094 0.007034399 -0.001493213 0.002293679 -0.008373957 -0.002431271 0.014692852 0.000548512 0.010397137 -0.014857772 -0.006263671 -0.002743160 0.004402748 -0.000718413 0.004417379 -0.001655407 0.003082833 -0.003947077 -0.001306790 -0.003830327 0.003720240 0.000646948 0.000969341 -0.004952873 0.000973142 0.006399033 0.003212457 -0.003352245 0.000216509 0.001321299 0.000697707 0.000373485 -0.001699658 -0.001904828 -0.001132230 -0.001310248 -0.000254670 0.000875995 0.001016003 0.000400857 -0.001210806 0.001318737 0.000765619 -0.000617861 0.001957356 -0.000515834 0.000406285 0.000285199 0.002354487 0.001280674 -0.001527279 -0.001533895 0.001651712 -0.000373718 0.000819900 -0.000360558 -0.000111538 -0.001057991 -0.001531536 0.000080687 -0.000508323 0.000467299 -0.000792769 -0.000056333 0.000113257 0.000163087 -0.000548531 0.001307626 0.000698841 -0.000482101 0.001342958 0.001301455 -0.000364175 -0.001175468 0.000206389 0.000475635 -0.000594020 -0.001092232 0.000407850 0.015982235 0.005250226 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2044.96652606525 -2044.96712711840 -0.000601053150 -2044.96712751180 -0.000000393395 -2044.96713356256 -0.000006050758 -2044.96713366567 -0.000000103118 -2044.96713370636 -0.000000040688 -2044.96713370829 -0.000000001924 -2044.96713370866 -0.000000000377 -2044.96713370886 -0.000000000196 -2044.96713370904 -0.000000000182 -2044.96713370890 0.000000000136 -2044.96713371 11 2.038168418646e+03 -1.033123240883e+04 3.486469721587e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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) PT222821.300S Mon Jul 5 22:13:11 2021 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 Cl Cl O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.059219 0.312220 -0.041731 -0.148616 0.007443 0.342810 -0.351075 -0.225288 -0.194739 0.432101 -0.434021 -0.233118 0.947761 -0.690676 0.258830 -0.361710 0.044084 -0.834717 -0.911226 -0.226696 -0.040183 -0.591148 -0.191705 0.141291 -0.624591 -0.496669 0.833608 0.173014 0.237289 0.245957 0.190162 0.188271 0.168031 0.172513 0.168293 0.185913 0.204388 0.167784 0.205616 0.173248 0.172719 0.189727 0.188676 0.186940 -0.00000 -101.56030 -101.55907 -19.17811 -19.14858 -19.14221 -14.40877 -14.34782 -14.31661 -10.30248 -10.25566 -10.25166 -10.24760 -10.24468 -10.24389 -10.22909 -10.22576 -10.22513 -10.22118 -10.19885 -10.19473 -10.19456 -10.19120 -10.19096 -10.19065 -10.18963 -10.18300 -10.15726 -9.47487 -9.47408 -7.23933 -7.23859 -7.22980 -7.22945 -7.22907 -7.22839 -1.10913 -1.09383 -1.08994 -1.00982 -0.91750 -0.90416 -0.89982 -0.85757 -0.85393 -0.84081 -0.80985 -0.77488 -0.77110 -0.75519 -0.74403 -0.73111 -0.69135 -0.66131 -0.63851 -0.63686 -0.63009 -0.62468 -0.60623 -0.60086 -0.58767 -0.56132 -0.55122 -0.53252 -0.51762 -0.51194 -0.50219 -0.49820 -0.48651 -0.47954 -0.46352 -0.46109 -0.45693 -0.44553 -0.44374 -0.43889 -0.43691 -0.43285 -0.42553 -0.42371 -0.41999 -0.41470 -0.40628 -0.40144 -0.39414 -0.38964 -0.38817 -0.37072 -0.36883 -0.36235 -0.35797 -0.34524 -0.33967 -0.33830 -0.32710 -0.32404 -0.32059 -0.30796 -0.29818 -0.29037 -0.28355 -0.27772 -0.27488 -0.26409 -0.25633 -0.24172 -0.03967 -0.03106 -0.02425 -0.02178 -0.01326 0.00024 0.00298 0.00664 0.01217 0.01603 0.02061 0.02495 0.02878 0.03035 0.03394 0.03741 0.04132 0.04332 0.04743 0.04924 0.05597 0.05949 0.06073 0.06318 0.06491 0.07011 0.07064 0.07259 0.07364 0.08175 0.08363 0.08735 0.09197 0.09313 0.09693 0.10092 0.10460 0.10660 0.10893 0.11040 0.11277 0.11849 0.12009 0.12261 0.12340 0.12561 0.12740 0.12944 0.13337 0.13665 0.13933 0.14149 0.14272 0.14661 0.14918 0.15156 0.15523 0.15804 0.16012 0.16489 0.16597 0.16852 0.17074 0.17271 0.17518 0.17732 0.17996 0.18215 0.18685 0.19019 0.19126 0.19597 0.19679 0.20011 0.20288 0.20344 0.20535 0.20776 0.21245 0.21438 0.21536 0.21655 0.21767 0.21955 0.22148 0.22413 0.22664 0.22830 0.23186 0.23403 0.23778 0.23989 0.24226 0.24447 0.24737 0.24885 0.25010 0.25539 0.25591 0.25850 0.26105 0.26422 0.26582 0.27135 0.27161 0.27470 0.27812 0.27893 0.28252 0.28337 0.28513 0.29027 0.29154 0.29534 0.30112 0.30171 0.30560 0.30714 0.31079 0.31268 0.31651 0.31787 0.32048 0.32156 0.33131 0.33402 0.33525 0.33711 0.33981 0.34669 0.34804 0.35244 0.35476 0.35698 0.36213 0.37066 0.37636 0.37817 0.38132 0.38340 0.39187 0.39601 0.40307 0.40656 0.42284 0.42785 0.43259 0.43502 0.44027 0.44220 0.44432 0.44878 0.45578 0.46035 0.46204 0.46302 0.46978 0.47763 0.48253 0.48669 0.49082 0.49774 0.50895 0.50955 0.51934 0.52767 0.53275 0.53694 0.55033 0.55446 0.55865 0.56508 0.57396 0.57695 0.58418 0.59100 0.59487 0.59720 0.60365 0.60947 0.61249 0.61948 0.62212 0.62418 0.62731 0.63263 0.64081 0.64715 0.65327 0.65966 0.66317 0.66468 0.66633 0.66858 0.67820 0.68202 0.68546 0.68962 0.69609 0.70019 0.70102 0.70626 0.70827 0.71320 0.71749 0.71973 0.72493 0.72860 0.73259 0.73635 0.73894 0.74692 0.74819 0.75415 0.75843 0.76017 0.76221 0.77292 0.77966 0.78349 0.79027 0.79541 0.80634 0.81256 0.81823 0.82505 0.83171 0.83803 0.84261 0.84552 0.85223 0.85580 0.85734 0.85976 0.86607 0.87063 0.87771 0.88256 0.88283 0.89195 0.89340 0.90273 0.90528 0.91161 0.92445 0.92690 0.93515 0.94069 0.94421 0.95039 0.95642 0.95736 0.96333 0.97305 0.98319 0.98885 0.99069 0.99745 1.00082 1.00726 1.01724 1.01917 1.02657 1.03290 1.03931 1.04693 1.05030 1.06257 1.07009 1.07493 1.08070 1.08986 1.09354 1.10416 1.11133 1.12140 1.13200 1.13626 1.14621 1.15662 1.16213 1.17153 1.17874 1.18859 1.20362 1.21374 1.22184 1.22249 1.23308 1.25281 1.26439 1.27084 1.28476 1.28740 1.29068 1.29805 1.30128 1.30453 1.32225 1.32934 1.33411 1.34751 1.35676 1.35915 1.36794 1.38730 1.40330 1.41136 1.43339 1.44508 1.46040 1.46762 1.48063 1.49049 1.49769 1.50683 1.51020 1.51699 1.52170 1.53436 1.54002 1.54566 1.54908 1.55795 1.56596 1.57235 1.57595 1.59601 1.59831 1.60748 1.61210 1.61244 1.61643 1.62213 1.63233 1.64199 1.65109 1.66096 1.66552 1.67455 1.68391 1.69052 1.69669 1.70233 1.70901 1.71632 1.71750 1.72087 1.72941 1.73829 1.74774 1.75017 1.75868 1.76365 1.76930 1.77350 1.78614 1.78864 1.80997 1.81129 1.82089 1.83121 1.83489 1.84915 1.85450 1.88070 1.88292 1.89501 1.90153 1.90640 1.91149 1.92063 1.92189 1.93231 1.93549 1.93823 1.95255 1.95499 1.96689 1.96910 1.97909 1.98105 1.98501 1.99993 2.00954 2.01711 2.02795 2.04388 2.05179 2.05514 2.05865 2.07243 2.07743 2.08041 2.09175 2.10734 2.12433 2.14512 2.16033 2.17679 2.18727 2.19515 2.20831 2.22209 2.22812 2.23907 2.24352 2.25953 2.27251 2.28466 2.29316 2.30111 2.32189 2.32881 2.33121 2.34048 2.34640 2.35167 2.36473 2.37848 2.39130 2.40342 2.40475 2.41112 2.42655 2.43891 2.44904 2.46588 2.48289 2.49357 2.52102 2.52638 2.53387 2.53840 2.55290 2.56133 2.56575 2.58920 2.59835 2.61097 2.61820 2.62358 2.62950 2.63300 2.65276 2.65743 2.67389 2.67899 2.68223 2.68958 2.69616 2.71083 2.71229 2.71677 2.72814 2.73955 2.75125 2.75313 2.76257 2.77158 2.77616 2.78528 2.79322 2.79942 2.80640 2.81713 2.82875 2.83481 2.83721 2.84829 2.85636 2.86134 2.86629 2.87688 2.88548 2.89364 2.90131 2.90693 2.92066 2.92986 2.93237 2.93967 2.94909 2.95576 2.97077 3.00129 3.00714 3.01221 3.03232 3.04418 3.06902 3.08035 3.09671 3.09952 3.11193 3.12507 3.13109 3.14531 3.15567 3.16026 3.18943 3.20815 3.21102 3.22513 3.24148 3.25079 3.26908 3.31076 3.32121 3.33222 3.34610 3.37691 3.42643 3.43067 3.45751 3.47240 3.49791 3.52118 3.54601 3.57134 3.57931 3.62024 3.64682 3.66948 3.67860 3.69848 3.76267 3.78168 3.80190 3.80785 3.82517 3.84436 3.85332 3.88510 3.89324 3.95299 3.96032 3.97983 4.01630 4.07403 4.09952 4.12652 4.13495 4.13515 4.14939 4.15274 4.18561 4.21372 4.24029 4.25662 4.33466 4.33941 4.46690 4.64508 4.80678 4.82898 4.85388 5.07653 5.14738 5.17557 5.20806 5.41061 5.42952 5.43218 5.52994 5.53805 5.78253 5.87110 9.77431 9.85786 23.54704 23.58671 23.73820 23.82746 23.88810 23.90009 23.91138 23.92252 23.94126 23.95795 23.96145 23.98019 23.98923 24.04075 24.05150 24.08674 24.08926 24.17336 24.17450 25.82983 26.02808 26.12074 26.34378 26.59501 26.89650 35.48827 35.53723 35.67857 49.97078 49.98046 49.99776 215.76580 215.86450 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 Cl Cl O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.170940 0.316356 -0.063367 -0.162128 -0.023933 0.324996 -0.335341 -0.229477 -0.069192 0.451582 -0.520856 -0.245789 1.055691 -0.698769 0.215283 -0.486462 0.148435 -0.795567 -1.109807 -0.272277 -0.010651 -0.442885 -0.141392 0.013198 -0.640204 -0.532074 0.813637 0.174623 0.240136 0.247475 0.194714 0.191719 0.169175 0.173634 0.169342 0.188449 0.210663 0.168289 0.215922 0.179466 0.177598 0.184855 0.192358 0.191638 -0.00000 -2.76810472e-01 -1.98217980e+00 -6.41119716e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7036 -5.0382 -1.6296 5.3417 -192.2828 -170.4809 -166.6138 -19.0951 -1.6825 10.2646 -15.8236 5.9783 9.8454 -19.0951 -1.6825 10.2646 87.3495 -111.9476 2.8417 -8.7841 -52.8941 -7.8227 40.1380 -1.6508 -32.1743 -5.1052 -15288.4961 -3447.6878 -1391.2989 -425.2961 48.5157 -265.3469 -43.7970 -41.2960 1.5151 -2577.2035 -2524.8203 -772.0464 121.9572 -143.0887 9.9205 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2044.9671337 3.377E-9 4.819E-6 -4.743199,1.5078021,3.2353969,-16.8451907,1.0083514,8.0513459 C01 [X(C19H17Cl2N3O3)] 0.1842318 -2.0908626 -0.1051076 0.000005097 -0.000003198 0.000000386 0.000001891 0.000007598 -0.000001107 -0.000002376 -0.000007823 -0.000000924 -0.000004414 -0.000003236 0.000006704 0.000003855 0.000001395 0.000006671 0.000001031 -0.000009430 -0.000009557 0.000000261 -0.000011158 0.000004461 0.000005786 -0.000002849 -0.000006140 0.000013987 0.000001447 -0.000011148 -0.000004537 -0.000001142 0.000001116 0.000001165 0.000000577 0.000004144 -0.000000618 -0.000006064 -0.000002542 -0.000011264 -0.000005285 0.000007631 -0.000003312 -0.000001956 -0.000003672 0.000007931 -0.000000322 -0.000002025 -0.000002861 0.000001476 -0.000002952 -0.000000245 0.000004023 -0.000002999 0.000005457 0.000002862 0.000000328 -0.000014064 -0.000001203 -0.000002720 0.000005551 0.000000230 0.000016782 0.000004327 0.000010151 0.000006324 0.000008161 0.000008292 -0.000002315 -0.000001044 0.000003554 0.000004811 -0.000005851 0.000007364 -0.000002219 0.000002228 0.000005751 -0.000000075 -0.000002472 0.000007789 0.000001013 -0.000003045 0.000003990 -0.000000099 -0.000002109 -0.000005845 -0.000003413 0.000001707 -0.000005064 0.000001675 0.000001228 -0.000005274 0.000001289 -0.000002256 -0.000003614 -0.000003309 -0.000002160 -0.000002028 -0.000001958 -0.000003590 -0.000001316 -0.000002922 -0.000003713 -0.000003560 -0.000002819 -0.000003993 -0.000003832 -0.000003660 -0.000000421 -0.000000844 0.000000335 0.000001265 0.000001157 0.000001732 0.000000028 0.000002622 0.000000051 0.000002507 -0.000003836 0.000000279 0.000004855 -0.000002212 0.000002772 0.000000878 0.000005189 0.000001880 -0.000000701 0.000003333 -0.000001345 0.000000331 0.000007209 0.000001639 -0.000004480 0.000005082 -0.000002103 389.12759999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;8;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7174,-.3449,2.3841;-6.9267,-1.8083,1.1052;3.453,-1.0064,1.2275;4.0798,-.1108,-.7349;-2.1517,.077,-1.8267;3.0732,2.5399,.3097;3.8293,3.0461,-.7051;1.8329,4.1051,-.5985;3.1584,.05,.3297;3.9497,-2.1358,.4534;3.4757,1.3654,1.0631;4.1901,-1.5313,-.943;1.7102,.007,-.1868;2.9609,-3.286,.4686;.5869,-.156,.6299;1.4681,.2176,-1.5509;-.7107,-.1499,.1245;.1894,.2294,-2.0861;-.9007,.0348,-1.2415;1.8876,3.1738,.3438;3.0445,3.9808,-1.21;-3.2534,-.3762,-1.0966;-4.1836,.5544,-.6528;-3.4288,-1.7394,-.8808;-5.3209,.1157,.0237;-4.5594,-2.1831,-.2007;-5.4903,-1.2473,.2426;4.8914,-2.4292,.9204;4.5472,1.4087,1.2492;2.9453,1.379,2.0127;5.185,-1.7333,-1.3354;3.4345,-1.8679,-1.6595;2.002,-2.973,.0481;2.8025,-3.644,1.4883;3.3519,-4.114,-.1304;2.3143,.3693,-2.2072;-1.5527,-.2785,.7899;.0269,.3856,-3.1451;1.1191,2.9331,1.061;3.3569,4.5972,-2.0385;-4.019,1.6092,-.8339;-2.6863,-2.4429,-1.2368;-6.0567,.8272,.3754;-4.7124,-3.24,-.0242; Gaussian 16 GINC-CIBELES21 PAULAPLA Optimization difenoconazole_RR CONF49 water EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] 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 0 389.12759999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;8;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7174,-.3449,2.3841;-6.9267,-1.8083,1.1052;3.453,-1.0064,1.2275;4.0798,-.1108,-.7349;-2.1517,.077,-1.8267;3.0732,2.5399,.3097;3.8293,3.0461,-.7051;1.8329,4.1051,-.5985;3.1584,.05,.3297;3.9497,-2.1358,.4534;3.4757,1.3654,1.0631;4.1901,-1.5313,-.943;1.7102,.007,-.1868;2.9609,-3.286,.4686;.5869,-.156,.6299;1.4681,.2176,-1.5509;-.7107,-.1499,.1245;.1894,.2294,-2.0861;-.9007,.0348,-1.2415;1.8876,3.1738,.3438;3.0445,3.9808,-1.21;-3.2534,-.3762,-1.0966;-4.1836,.5544,-.6528;-3.4288,-1.7394,-.8808;-5.3209,.1157,.0237;-4.5594,-2.1831,-.2007;-5.4903,-1.2473,.2426;4.8914,-2.4292,.9204;4.5472,1.4087,1.2492;2.9453,1.379,2.0127;5.185,-1.7333,-1.3354;3.4345,-1.8679,-1.6595;2.002,-2.973,.0481;2.8025,-3.644,1.4883;3.3519,-4.114,-.1304;2.3143,.3693,-2.2072;-1.5527,-.2785,.7899;.0269,.3856,-3.1451;1.1191,2.9331,1.061;3.3569,4.5972,-2.0385;-4.019,1.6092,-.8339;-2.6862,-2.4429,-1.2368;-6.0567,.8272,.3754;-4.7124,-3.24,-.0242; Optimization difenoconazole_RR CONF49 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF49/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 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7692 1.7669 1.4173 1.4565 1.4171 1.4399 1.3818 1.3972 1.363 1.4523 1.3448 1.3208 1.326 1.3629 1.5391 1.5382 1.5405 1.5168 1.0914 1.0884 1.0878 1.0885 1.0943 1.3984 1.4012 1.0929 1.0923 1.0942 1.3926 1.3862 1.0815 1.3915 1.0808 1.3926 1.0827 1.0784 1.0788 1.3886 1.3913 1.3941 1.0828 1.392 1.0831 1.3908 1.0823 1.3925 1.0823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 108.1937 105.6856 118.8611 122.1929 109.4448 127.7656 102.5791 102.5982 104.8384 106.9992 112.8015 108.7196 110.8998 112.2117 103.3366 111.1235 105.9821 114.0996 111.0201 110.7554 112.76 109.2365 107.9134 108.571 109.0334 109.2796 104.1305 107.7642 110.1925 113.3693 111.4114 109.7603 124.2934 119.0352 116.5701 110.5489 110.6353 109.5981 109.0123 108.6387 108.3525 122.1622 115.4083 122.4132 122.4443 118.4643 119.0901 118.9513 120.1264 120.9201 119.125 121.1502 119.7247 122.915 116.591 120.4657 110.4524 122.6801 126.865 114.9139 121.7243 123.3597 118.5464 119.8876 121.5036 119.3863 119.8342 120.7795 119.3777 119.9306 120.6909 118.9555 120.3565 120.6876 118.9661 120.3793 120.654 119.1444 119.046 121.8095 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 -30.7824 -146.1339 89.9947 11.3695 -111.4133 128.2001 38.4423 152.5914 -83.5841 -30.5679 -151.2428 89.0157 -14.8337 167.0951 109.8261 -73.0038 172.734 0.9551 -80.4774 40.3328 159.039 89.7018 -149.4881 -30.7818 -1.1537 179.3873 -172.3484 8.1925 -0.4776 179.0054 0.7967 -179.7725 -0.1817 -179.6553 -173.345 65.4655 -53.5053 73.9276 -47.2619 -166.2327 -49.1119 -170.3014 70.7278 48.134 -135.6562 165.3856 -18.4046 -72.8115 103.3984 11.6292 128.4702 -107.1248 132.4113 -110.7478 13.6572 -101.5891 15.2519 139.6569 59.5009 -61.3578 179.2215 -56.8402 -177.6989 62.8805 177.0215 56.1628 -63.2578 -0.4103 178.0568 -176.7052 1.7619 -178.2504 2.1718 -1.7511 178.6711 178.0842 -1.3911 -0.4792 -179.9545 0.455 -179.4605 -179.9698 0.1147 -178.9117 -0.9127 0.5593 178.5582 179.0466 0.925 -1.0367 -179.1582 177.061 -2.99 -0.0613 179.8877 -177.3059 3.0054 -0.2216 -179.9102 0.3221 -179.9203 -179.6264 0.1312 0.2352 179.9741 179.9214 -0.3397 179.7572 -0.3104 0.0004 179.9328 179.9619 0.0294 0.2238 -179.7087 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00044 0.00144 0.00285 0.00308 0.00589 0.00803 0.01094 0.01202 0.01500 0.01638 0.01663 0.01742 0.01769 0.01843 0.01901 0.02135 0.02151 0.02341 0.02407 0.02539 0.02582 0.02665 0.02715 0.02771 0.02937 0.03004 0.03113 0.03648 0.03692 0.04048 0.04219 0.04244 0.04435 0.04768 0.04951 0.05129 0.05743 0.06069 0.06112 0.06830 0.07250 0.08227 0.08766 0.09264 0.10408 0.10673 0.10907 0.11068 0.11216 0.11411 0.11572 0.11743 0.11903 0.12053 0.12169 0.12288 0.12299 0.12385 0.14323 0.14891 0.15151 0.15340 0.15849 0.17480 0.17516 0.18049 0.18801 0.19325 0.19454 0.20011 0.20829 0.21319 0.21926 0.22085 0.22493 0.23123 0.24112 0.24255 0.24349 0.25095 0.25123 0.25823 0.28527 0.29124 0.29396 0.29762 0.30519 0.30733 0.32175 0.33199 0.33355 0.33561 0.33722 0.34207 0.34362 0.34598 0.34870 0.35170 0.35264 0.35980 0.36090 0.36204 0.36224 0.36296 0.36401 0.36696 0.37053 0.37340 0.37501 0.38736 0.38970 0.40622 0.41155 0.41247 0.41740 0.43374 0.44825 0.45868 0.46585 0.46758 0.48417 0.48744 0.51096 0.51856 0.54787 0.55581 Angle between quadratic step and forces= 73.87 degrees. 1 2 0.00023180 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 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 3.34324 3.33899 2.67836 2.75239 2.67796 2.72097 2.61121 2.64023 2.57577 2.74438 2.54132 2.49590 2.50569 2.57556 2.90839 2.90677 2.91118 2.86639 2.06237 2.05680 2.05567 2.05691 2.06795 2.64253 2.64798 2.06522 2.06406 2.06779 2.63166 2.61962 2.04382 2.62957 2.04243 2.63167 2.04609 2.03786 2.03866 2.62413 2.62916 2.63453 2.04625 2.63047 2.04672 2.62822 2.04523 2.63136 2.04526 1.88834 1.84456 2.07452 2.13267 1.91017 2.22993 1.79034 1.79068 1.82978 1.86749 1.96876 1.89751 1.93557 1.95846 1.80356 1.93947 1.84974 1.99141 1.93767 1.93305 1.96803 1.90654 1.88344 1.89492 1.90299 1.90729 1.81742 1.88084 1.92322 1.97867 1.94450 1.91568 2.16933 2.07756 2.03453 1.92944 1.93095 1.91285 1.90262 1.89610 1.89111 2.13213 2.01425 2.13651 2.13706 2.06759 2.07851 2.07609 2.09660 2.11045 2.07912 2.11447 2.08959 2.14527 2.03490 2.10252 1.92776 2.14117 2.21421 2.00563 2.12449 2.15303 2.06902 2.09243 2.12064 2.08368 2.09150 2.10800 2.08353 2.09318 2.10645 2.07617 2.10062 2.10640 2.07635 2.10102 2.10581 2.07946 2.07774 2.12598 -0.53725 -2.55052 1.57070 0.19844 -1.94453 2.23751 0.67095 2.66322 -1.45882 -0.53351 -2.63968 1.55362 -0.25890 2.91636 1.91683 -1.27416 3.01478 0.01667 -1.40460 0.70394 2.77575 1.56559 -2.60906 -0.53724 -0.02014 3.13090 -3.00805 0.14299 -0.00834 3.12423 0.01390 -3.13762 -0.00317 -3.13558 -3.02544 1.14259 -0.93384 1.29028 -0.82488 -2.90131 -0.85716 -2.97232 1.23443 0.84010 -2.36765 2.88652 -0.32122 -1.27080 1.80464 0.20297 2.24223 -1.86968 2.31101 -1.93291 0.23836 -1.77306 0.26620 2.43747 1.03849 -1.07090 3.12801 -0.99205 -3.10143 1.09747 3.08961 0.98023 -1.10406 -0.00716 3.10768 -3.08409 0.03075 -3.11106 0.03791 -0.03056 3.11840 3.10815 -0.02428 -0.00836 -3.14080 0.00794 -3.13218 -3.14107 0.00200 -3.12260 -0.01593 0.00976 3.11643 3.12495 0.01615 -0.01809 -3.12690 3.09030 -0.05219 -0.00107 3.13963 -3.09457 0.05245 -0.00387 -3.14003 0.00562 -3.14020 -3.13507 0.00229 0.00411 3.14114 3.14022 -0.00593 3.13735 -0.00542 0.00001 3.14042 3.14093 0.00051 0.00391 -3.13651 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00017 -0.00022 -0.00016 0.00022 0.00022 0.00022 0.00004 0.00005 0.00006 0.00010 0.00009 0.00010 0.00011 0.00011 -0.00032 -0.00035 0.00032 -0.00002 -0.00017 -0.00015 -0.00015 0.00023 0.00025 0.00025 0.00006 -0.00006 -0.00030 -0.00042 -0.00003 0.00004 -0.00007 0.00005 0.00007 -0.00001 -0.00003 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 -0.00008 -0.00009 -0.00009 -0.00001 -0.00004 -0.00002 -0.00005 0.00003 0.00000 -0.00020 -0.00020 -0.00019 -0.00019 -0.00019 -0.00018 -0.00021 -0.00021 -0.00020 0.00008 0.00008 0.00009 0.00007 0.00008 0.00008 0.00009 0.00009 0.00010 -0.00006 -0.00005 -0.00003 -0.00002 0.00004 0.00004 0.00001 0.00002 0.00002 0.00000 0.00002 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00003 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00003 0.00002 0.00003 -0.00001 0.00000 0.00000 0.00002 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00004 -0.00002 0.00002 0.00000 0.00004 0.00002 3.34324 3.33897 2.67837 2.75237 2.67792 2.72099 2.61117 2.64022 2.57575 2.74437 2.54132 2.49592 2.50571 2.57555 2.90838 2.90680 2.91121 2.86640 2.06236 2.05680 2.05568 2.05691 2.06795 2.64250 2.64799 2.06522 2.06406 2.06779 2.63168 2.61960 2.04381 2.62957 2.04244 2.63169 2.04609 2.03786 2.03866 2.62414 2.62916 2.63453 2.04625 2.63047 2.04672 2.62822 2.04524 2.63135 2.04526 1.88831 1.84457 2.07452 2.13268 1.91019 2.22995 1.79034 1.79069 1.82977 1.86749 1.96874 1.89756 1.93559 1.95843 1.80357 1.93948 1.84974 1.99141 1.93766 1.93304 1.96802 1.90654 1.88345 1.89495 1.90298 1.90729 1.81742 1.88083 1.92322 1.97869 1.94450 1.91567 2.16933 2.07755 2.03454 1.92945 1.93094 1.91285 1.90262 1.89610 1.89111 2.13212 2.01427 2.13651 2.13706 2.06759 2.07852 2.07610 2.09658 2.11047 2.07913 2.11447 2.08958 2.14529 2.03489 2.10251 1.92774 2.14118 2.21422 2.00562 2.12449 2.15304 2.06906 2.09241 2.12063 2.08369 2.09150 2.10799 2.08354 2.09318 2.10646 2.07617 2.10061 2.10640 2.07635 2.10102 2.10581 2.07947 2.07774 2.12597 -0.53743 -2.55074 1.57054 0.19866 -1.94431 2.23774 0.67098 2.66328 -1.45876 -0.53341 -2.63960 1.55372 -0.25879 2.91647 1.91650 -1.27451 3.01510 0.01665 -1.40477 0.70379 2.77560 1.56582 -2.60881 -0.53699 -0.02008 3.13084 -3.00835 0.14257 -0.00837 3.12428 0.01383 -3.13757 -0.00310 -3.13558 -3.02547 1.14255 -0.93388 1.29024 -0.82493 -2.90136 -0.85724 -2.97241 1.23434 0.84009 -2.36769 2.88651 -0.32127 -1.27077 1.80465 0.20277 2.24203 -1.86987 2.31082 -1.93310 0.23818 -1.77327 0.26599 2.43727 1.03856 -1.07081 3.12809 -0.99198 -3.10135 1.09755 3.08969 0.98032 -1.10396 -0.00722 3.10763 -3.08412 0.03073 -3.11102 0.03795 -0.03055 3.11841 3.10818 -0.02428 -0.00835 -3.14080 0.00795 -3.13217 -3.14107 0.00200 -3.12259 -0.01593 0.00979 3.11645 3.12493 0.01613 -0.01811 -3.12691 3.09027 -0.05218 -0.00107 3.13967 -3.09455 0.05249 -0.00388 -3.14002 0.00563 -3.14018 -3.13510 0.00228 0.00411 3.14113 3.14021 -0.00596 3.13733 -0.00542 -0.00003 3.14040 3.14094 0.00051 0.00394 -3.13649 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.000817 0.000232 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.097834e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7692 1.7669 1.4173 1.4565 1.4171 1.4399 1.3818 1.3972 1.363 1.4523 1.3448 1.3208 1.326 1.3629 1.5391 1.5382 1.5405 1.5168 1.0914 1.0884 1.0878 1.0885 1.0943 1.3984 1.4012 1.0929 1.0923 1.0942 1.3926 1.3862 1.0815 1.3915 1.0808 1.3926 1.0827 1.0784 1.0788 1.3886 1.3913 1.3941 1.0828 1.392 1.0831 1.3908 1.0823 1.3925 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 108.1937 105.6856 118.8611 122.1929 109.4448 127.7656 102.5791 102.5982 104.8384 106.9992 112.8015 108.7196 110.8998 112.2117 103.3366 111.1235 105.9821 114.0996 111.0201 110.7554 112.76 109.2365 107.9134 108.571 109.0334 109.2796 104.1305 107.7642 110.1925 113.3693 111.4114 109.7603 124.2934 119.0352 116.5701 110.5489 110.6353 109.5981 109.0123 108.6387 108.3525 122.1622 115.4083 122.4132 122.4443 118.4643 119.0901 118.9513 120.1264 120.9201 119.125 121.1502 119.7247 122.915 116.591 120.4657 110.4524 122.6801 126.865 114.9139 121.7243 123.3597 118.5464 119.8876 121.5036 119.3863 119.8342 120.7795 119.3777 119.9306 120.6909 118.9555 120.3565 120.6876 118.9661 120.3793 120.654 119.1444 119.046 121.8095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 -30.7824 -146.1339 89.9947 11.3695 -111.4133 128.2001 38.4423 152.5914 -83.5841 -30.5679 -151.2428 89.0157 -14.8337 167.0951 109.8261 -73.0038 172.734 0.9551 -80.4774 40.3328 159.039 89.7018 -149.4881 -30.7818 -1.1537 179.3873 -172.3484 8.1925 -0.4776 179.0054 0.7967 -179.7725 -0.1817 -179.6553 -173.345 65.4655 -53.5053 73.9276 -47.2619 -166.2327 -49.1119 -170.3014 70.7278 48.134 -135.6562 165.3856 -18.4046 -72.8115 103.3984 11.6292 128.4702 -107.1248 132.4113 -110.7478 13.6572 -101.5891 15.2519 139.6569 59.5009 -61.3578 179.2215 -56.8402 -177.6989 62.8805 177.0215 56.1628 -63.2578 -0.4103 178.0568 -176.7052 1.7619 -178.2504 2.1718 -1.7511 178.6711 178.0842 -1.3911 -0.4792 -179.9545 0.455 -179.4605 -179.9698 0.1147 -178.9117 -0.9127 0.5593 178.5582 179.0466 0.925 -1.0367 -179.1582 177.061 -2.99 -0.0613 179.8877 -177.3059 3.0054 -0.2216 -179.9102 0.3221 -179.9203 -179.6264 0.1312 0.2352 179.9741 179.9214 -0.3397 179.7572 -0.3104 0.0004 179.9328 179.9619 0.0294 0.2238 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2761.6726299891 44 44 44 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 -0.0544085929 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 7.887357 0.000000 3.042821 10.411377 0.000000 4.592251 11.287685 2.246280 0.000000 5.112870 5.911924 6.474184 6.329309 0.000000 4.263186 10.933331 3.682781 3.021779 6.158757 0.000000 5.543116 11.938820 4.505474 3.167028 6.771061 1.363039 0.000000 5.471941 10.705181 5.664445 4.779275 5.797532 2.193818 2.262441 0.000000 3.214827 10.284226 1.417329 1.417114 5.731401 2.491418 3.239967 4.365990 0.000000 4.169215 10.900836 1.456505 2.351496 6.879171 4.759348 5.311222 6.673529 2.327946 0.000000 3.504089 10.875925 2.377602 2.403507 6.455981 1.452263 2.464990 3.600759 1.539056 3.585357 0.000000 4.953440 11.307288 2.351553 1.439876 6.601980 4.403619 4.597801 6.119158 2.277009 1.540532 3.595224 0.000000 2.778350 8.919706 2.462652 2.435054 4.196279 2.918874 3.741049 4.120494 1.538199 3.164962 2.554334 3.014642 0.000000 4.165618 10.017696 2.452452 3.575179 6.535859 5.829149 6.498250 7.552404 3.344751 1.516829 4.717396 2.565597 3.582989 0.000000 1.769165 7.707828 3.048716 3.750373 3.686413 3.681327 4.748616 4.606335 2.597178 3.906261 3.293599 4.165118 1.398368 3.931729 0.000000 4.045234 9.035036 3.627266 2.755883 3.633067 3.381016 3.780396 4.019043 2.534125 3.964073 3.490090 3.291996 1.401250 4.310653 2.381562 0.000000 2.680217 6.507732 4.391693 4.867220 2.436244 4.646206 5.613811 5.009700 3.879770 5.076588 4.550127 5.202494 2.445915 4.840947 1.392616 2.772946 0.000000 4.537751 8.060752 4.812269 4.132442 2.360393 4.403876 4.805185 4.464784 3.831874 5.116959 4.691208 4.517993 2.443226 5.154225 2.771843 1.386241 2.416763 0.000000 3.988479 6.724376 5.112226 5.008366 1.381791 4.947082 5.632849 4.944993 4.352654 5.577699 5.122010 5.334580 2.816017 5.372560 2.398282 2.395889 1.391507 1.392622 0.000000 4.232400 10.153476 4.550295 4.093681 5.533321 1.344811 2.210615 1.325953 3.372378 5.697009 2.511926 5.393998 3.215795 6.549506 3.586260 3.536207 4.224453 4.178161 4.487868 0.000000 6.086436 11.760109 5.565986 4.247257 6.528539 2.094391 1.320775 1.362927 4.223093 6.403067 3.491843 5.636236 4.314892 7.458615 5.151569 4.094300 5.739820 4.795001 5.580043 2.098585 0.000000 5.280537 4.515786 7.125615 7.346951 1.397151 7.106822 7.875949 6.797051 6.582375 7.575176 7.278654 7.534123 5.060811 7.038083 4.216322 4.780314 2.829749 3.632986 2.392719 6.411459 7.659005 0.000000 5.835398 4.024608 8.018072 8.290607 2.394699 7.584835 8.391597 6.986298 7.424652 8.637798 7.890998 8.634410 5.937492 8.188437 4.990793 5.732532 3.627815 4.613363 3.375528 6.686850 8.018553 1.388632 0.000000 5.458548 4.022936 7.234759 7.684645 2.413496 7.874381 8.695577 7.869114 6.932495 7.508649 7.816112 7.621994 5.471854 6.711320 4.573340 5.315895 3.305334 4.291933 3.109571 7.341880 8.644871 1.391293 2.425516 0.000000 6.499633 2.729447 8.926911 9.434045 3.670067 8.741821 9.635655 8.214561 8.485127 9.549759 8.945580 9.700825 7.035107 8.964267 5.945060 6.969973 4.618916 5.901506 4.598461 7.836902 9.297436 2.402461 1.394134 2.799896 0.000000 6.156754 2.729464 8.223340 8.900373 3.680886 8.990226 9.898015 8.975579 8.051937 8.534339 8.874300 8.805072 6.641164 7.630188 5.593190 6.627015 4.364888 5.650346 4.403279 8.399815 9.840383 2.402797 2.799940 1.391985 2.432036 0.000000 6.628493 1.766916 9.000636 9.686872 4.145120 9.363825 10.304753 9.109586 8.745972 9.484090 9.374977 9.756873 7.321576 8.696618 6.186588 7.333639 4.905391 6.313705 4.991123 8.601745 10.113723 2.748871 2.399026 2.398736 1.390793 1.392453 0.000000 4.889704 11.835912 2.046411 2.962002 7.964561 5.326468 5.809431 7.372828 3.082031 1.091357 4.052606 2.184130 4.157107 2.159886 4.876546 4.983160 6.100277 6.181955 6.655397 6.383491 7.002702 8.638387 9.681614 8.540914 10.562806 9.520310 10.470810 0.000000 4.362395 11.917295 2.651515 2.542492 7.490773 2.082131 2.648770 4.248799 2.149495 3.681573 1.088414 3.684748 3.475039 5.016560 4.303050 4.329031 5.598270 5.612997 6.145871 3.317993 3.862854 8.339004 8.976393 8.835464 10.027686 9.896212 10.431724 3.867316 0.000000 2.841355 10.413459 2.562103 3.325047 6.512819 2.065003 3.308651 3.935387 2.155000 3.974149 1.087816 4.330766 2.871557 4.913900 3.135379 4.028657 4.389718 5.071142 5.214303 2.669330 4.143063 7.153525 7.655514 7.663333 8.595521 8.597053 9.010626 4.413933 1.774781 0.000000 5.976808 12.355456 3.177549 2.052890 7.572769 5.042481 5.007766 6.772467 3.171748 2.210939 4.275067 1.088471 4.052462 3.257656 5.243384 4.203314 6.276857 5.419612 6.338071 6.145889 6.103115 8.550202 9.668055 8.625877 10.753662 9.820623 10.802328 2.378944 4.118168 5.090425 0.000000 5.104141 10.723844 3.012792 2.087711 5.917432 4.841163 5.021362 6.274300 2.776934 2.191260 4.227050 1.094314 2.942268 2.600775 4.034865 2.868350 4.828745 3.887306 4.752722 5.641276 5.878871 6.875259 8.057034 6.908517 9.133684 8.131996 9.146306 3.015572 4.520497 4.926073 1.785413 0.000000 3.743517 9.066157 2.713678 3.622552 5.483692 5.622151 6.335368 7.109587 3.248955 2.158438 4.692996 2.801554 3.003510 1.092868 3.205663 3.608571 3.915973 4.253952 4.374445 6.154975 7.143234 5.972669 7.155093 5.646081 7.947654 6.613431 7.690934 3.066883 5.207763 4.867198 3.685570 2.487843 0.000000 4.004233 9.908288 2.729102 4.365450 7.027048 6.301017 7.114963 8.083464 3.887773 2.159058 5.072274 3.507118 4.162808 1.092251 4.220349 5.092021 5.139220 5.882840 5.890598 6.973419 8.091760 7.350790 8.427122 6.933217 9.070271 7.693153 8.721641 2.482313 5.350775 5.052281 4.159436 3.669112 1.779076 0.000000 5.241134 10.606269 3.392842 4.113485 7.122643 6.674305 7.199019 8.371381 4.193869 2.147447 5.609262 2.834286 4.436370 1.094225 4.887622 4.932460 5.681950 5.717678 6.044170 7.448556 8.172287 7.650807 8.879808 7.223590 9.650483 8.143841 9.302815 2.512571 5.816595 5.910275 3.237382 2.718472 1.776533 1.772843 0.000000 4.913222 10.055312 3.871172 2.348500 4.491698 3.409142 3.423019 4.095809 2.692623 4.003618 3.610490 2.954508 2.139590 4.575919 3.362837 1.081540 3.854456 2.132895 3.373457 3.815034 3.817161 5.726059 6.683765 6.260109 7.958462 7.601853 8.338250 4.924955 4.244218 4.384632 3.663614 2.561196 4.044141 5.477331 5.048744 0.000000 2.774765 5.596443 5.077220 5.837672 2.707774 5.438050 6.500311 5.710075 4.744924 5.817118 5.297363 6.127945 3.417877 5.433312 2.149054 3.853616 1.080810 3.400589 2.156394 4.894130 6.578416 2.541854 3.113988 2.906105 3.865492 3.694527 4.091866 6.794806 6.345600 4.947179 7.213211 5.779022 4.521754 5.548139 6.293901 4.935099 0.000000 5.619840 8.439859 5.726694 4.741497 2.565131 5.084927 5.243124 4.856052 4.689688 5.890245 5.528382 5.084836 3.424621 5.928557 3.854558 2.155649 3.394283 1.082743 2.146395 4.838217 5.077036 3.941695 4.895782 4.645960 6.222033 6.025138 6.677045 6.936498 6.386732 6.008898 5.862652 4.347009 5.037647 6.738667 6.355350 2.472225 4.291893 0.000000 3.557719 9.339049 4.582005 4.610544 5.214857 2.130148 3.236878 2.153310 3.606380 5.837431 2.830495 5.777401 3.235514 6.513108 3.164159 3.783879 3.705400 4.251819 4.216789 1.078388 3.156332 5.892813 6.059195 6.803399 7.105438 7.746812 7.863199 6.557833 3.756558 2.579993 6.637029 5.984266 6.057064 6.802549 7.487801 4.322322 4.186412 5.037237 0.000000 7.137922 12.516624 6.486552 4.938348 7.128982 3.134753 2.099229 2.153708 5.130679 7.203738 4.480818 6.281130 5.216280 8.281680 6.114410 4.794390 6.615025 5.395584 6.291062 3.140069 1.078810 8.325714 8.667398 9.356209 9.982044 10.583864 10.845963 7.776854 4.732033 5.190170 6.626502 6.476600 7.968545 8.981186 8.917709 4.357808 7.475000 5.481867 4.169357 0.000000 6.050476 4.888186 8.180569 8.280086 2.611518 7.243839 7.979843 6.366262 7.436447 8.898453 7.734952 8.789976 5.984104 8.624317 5.145233 5.706046 3.867498 4.602409 3.516918 6.222775 7.460550 2.144044 1.082829 3.400520 2.158974 3.882627 3.388700 9.938945 8.818199 7.527187 9.805006 8.265929 7.617538 8.917485 9.358442 6.597979 3.504710 4.817483 5.634122 8.048797 0.000000 5.394208 4.885600 6.769523 7.174281 2.642599 7.771149 8.536074 7.981564 6.544373 6.854686 7.600164 6.942686 5.141314 5.959007 4.407691 4.943203 3.318676 4.016461 3.054032 7.413834 8.608508 2.147664 3.400992 1.083075 3.882854 2.156311 3.388345 7.878777 8.563786 7.541921 7.903835 6.162166 4.889923 6.244605 6.362078 5.818503 3.174438 4.359262 6.975775 9.312608 4.284595 0.000000 7.162251 2.869780 9.722285 10.240234 4.545433 9.289360 10.189442 8.598717 9.247971 10.436165 9.572369 10.597041 7.830302 9.911854 6.720808 7.791331 5.440311 6.740169 5.461397 8.283667 9.761724 3.387276 2.154078 3.882169 1.082292 3.411170 2.154549 11.435187 10.655775 9.166355 11.655903 10.074043 8.915780 9.985777 10.639248 8.772245 4.656254 7.042679 7.509759 10.423787 2.495226 4.965144 0.000000 6.607895 2.868533 8.557390 9.359459 4.561553 9.702219 10.627277 9.854905 8.538088 8.745200 9.457107 9.111363 7.198519 7.689246 6.166104 7.244540 5.058041 6.349431 5.170567 9.210364 10.663731 3.388181 3.882225 2.152396 3.410694 1.082306 2.155707 9.684165 10.438978 9.171928 10.096949 8.421841 6.720022 7.676218 8.112196 8.195448 4.406450 6.733889 8.560965 11.427637 4.964931 2.492147 4.302193 0.000000 C19H17Cl2N3O3 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 0 389.12759999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;8;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5405,-1.064,2.2024;-7.2098,-.4525,.8722;3.088,-1.9849,.8165;3.9373,-.7743,-.8743;-2.0768,1.0373,-1.6544;3.5149,1.6729,.8473;4.385,2.2456,-.0319;2.6677,3.6495,.4138;3.0514,-.6956,.229;3.341,-2.9579,-.2373;3.6341,.286,1.2613;3.7376,-2.0826,-1.4414;1.6402,-.2888,-.2284;2.1239,-3.8301,-.4798;.4916,-.4077,.5602;1.4791,.3121,-1.4839;-.7621,.0098,.1207;.2457,.7385,-1.9515;-.8781,.5755,-1.1453;2.4969,2.5188,1.0849;3.8352,3.426,-.253;-3.2662,.6627,-1.0243;-3.9787,1.6274,-.3244;-3.7409,-.6384,-1.1567;-5.1986,1.2879,.259;-4.9554,-.985,-.5715;-5.6675,-.0151,.1293;4.1854,-3.5588,.1048;4.6848,.0461,1.4132;3.0996,.1705,2.2017;4.672,-2.3884,-1.9083;2.9418,-2.0515,-2.192;1.2661,-3.219,-.7714;1.8694,-4.3944,.4201;2.3362,-4.5412,-1.2838;2.3515,.4394,-2.1103;-1.6256,-.099,.7616;.1438,1.1926,-2.9291;1.6793,2.2752,1.7446;4.2926,4.1511,-.9078;-3.5829,2.6315,-.2366;-3.1634,-1.371,-1.7071;-5.7676,2.0277,.8069;-5.3402,-1.9923,-.6647; 0.2978143 0.0843028 0.0756222 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= 712 RedAO= T EigKep= 1.70D-06 NBF= 712 NBsUse= 708 1.00D-06 EigRej= 9.42D-07 NBFU= 708 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 722 722 722 722 722 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.96713370885 -2044.96713371 1 2.038168418618e+03 -1.033123240741e+04 3.486469720190e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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= 44. Will process 45 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13652 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 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= 132 IRICut= 330 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 6.33D-14 1.00D-09 XBig12= 3.15D+02 6.82D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 6.33D-14 1.00D-09 XBig12= 5.45D+01 1.05D+00. 132 vectors produced by pass 2 Test12= 6.33D-14 1.00D-09 XBig12= 4.40D-01 3.80D-02. 132 vectors produced by pass 3 Test12= 6.33D-14 1.00D-09 XBig12= 2.16D-03 2.98D-03. 132 vectors produced by pass 4 Test12= 6.33D-14 1.00D-09 XBig12= 6.43D-06 1.98D-04. 127 vectors produced by pass 5 Test12= 6.33D-14 1.00D-09 XBig12= 1.47D-08 1.02D-05. 60 vectors produced by pass 6 Test12= 6.33D-14 1.00D-09 XBig12= 2.19D-11 2.91D-07. 3 vectors produced by pass 7 Test12= 6.33D-14 1.00D-09 XBig12= 2.68D-14 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 850 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 387.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 443.420 -8.055 367.693 -44.881 -24.976 349.896 456.037 -10.155 390.902 -51.820 -32.640 384.808 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT89686.700S Mon Jul 5 23:46:42 2021 -101.56030 -101.55907 -19.17811 -19.14858 -19.14221 -14.40877 -14.34782 -14.31661 -10.30248 -10.25566 -10.25166 -10.24760 -10.24468 -10.24389 -10.22909 -10.22576 -10.22513 -10.22118 -10.19885 -10.19473 -10.19456 -10.19120 -10.19096 -10.19065 -10.18963 -10.18300 -10.15726 -9.47487 -9.47408 -7.23933 -7.23859 -7.22980 -7.22946 -7.22907 -7.22839 -1.10913 -1.09383 -1.08994 -1.00982 -0.91750 -0.90416 -0.89982 -0.85757 -0.85393 -0.84081 -0.80985 -0.77488 -0.77110 -0.75519 -0.74403 -0.73111 -0.69135 -0.66131 -0.63851 -0.63686 -0.63009 -0.62468 -0.60623 -0.60086 -0.58767 -0.56132 -0.55122 -0.53252 -0.51762 -0.51194 -0.50219 -0.49820 -0.48651 -0.47954 -0.46352 -0.46109 -0.45693 -0.44553 -0.44374 -0.43889 -0.43691 -0.43285 -0.42553 -0.42371 -0.41999 -0.41470 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26.89650 35.48827 35.53723 35.67857 49.97078 49.98046 49.99776 215.76580 215.86450 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 Cl Cl O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.170940 0.316356 -0.063367 -0.162129 -0.023933 0.324996 -0.335341 -0.229477 -0.069192 0.451582 -0.520856 -0.245789 1.055691 -0.698769 0.215283 -0.486462 0.148435 -0.795567 -1.109806 -0.272277 -0.010651 -0.442885 -0.141392 0.013197 -0.640204 -0.532074 0.813637 0.174623 0.240136 0.247475 0.194714 0.191719 0.169175 0.173634 0.169342 0.188449 0.210663 0.168289 0.215922 0.179466 0.177598 0.184855 0.192358 0.191638 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl O O O N N N C C C C C C C C C C C C C C C C C C C 0.170940 0.316356 -0.063367 -0.162129 -0.023933 0.324996 -0.335341 -0.229477 -0.069192 0.626204 -0.033246 0.140644 1.055691 -0.186618 0.215283 -0.298013 0.359098 -0.627278 -1.109806 -0.056355 0.168815 -0.442885 0.036206 0.198052 -0.447845 -0.340436 0.813637 -0.00000 -2.76810727e-01 -1.98217964e+00 -6.41119865e-01 4.43419902e+02 -8.05511252e+00 3.67692557e+02 -4.48812178e+01 -2.49758918e+01 3.49895650e+02 -0.0010 -0.0007 -0.0006 3.9933 6.1250 8.9017 10.2935 23.1544 25.6834 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.6057 22.7317 25.6407 34.0712 41.9287 49.4457 72.7323 78.6134 99.1988 120.6351 146.1772 161.3230 177.5052 187.2129 210.5985 225.7349 252.0984 266.6502 285.8352 305.7911 338.0091 346.1415 365.4742 382.4040 408.0681 415.0863 426.4233 440.1127 450.4591 458.4660 468.8671 513.0362 532.5863 575.2212 616.8408 638.5187 648.8893 659.5533 674.9649 676.5642 689.6524 705.0268 730.8691 736.5104 745.1619 784.8629 825.0476 831.4803 836.8081 854.7160 865.0348 873.1865 887.0858 895.9144 905.5189 908.3666 917.1887 926.5487 955.6250 964.8784 982.6137 984.5751 1012.1514 1024.6266 1026.4199 1036.5243 1063.4554 1071.1940 1084.8896 1087.2042 1124.2156 1126.5864 1128.3865 1161.7563 1164.4402 1176.0705 1184.8941 1201.9835 1212.6347 1238.6098 1242.1773 1256.5914 1266.8050 1285.6786 1294.7561 1312.8744 1315.3183 1321.4095 1332.2315 1346.3575 1361.7953 1380.9939 1388.8751 1399.4628 1406.0152 1420.4041 1426.4735 1464.5420 1469.8320 1479.9401 1481.3650 1503.7481 1507.3016 1513.4600 1539.4522 1601.7154 1618.8354 1624.1498 1636.8986 3029.5052 3040.3299 3071.4909 3098.5541 3109.5478 3110.6761 3132.8055 3170.0927 3195.6786 3197.6454 3197.9576 3209.5287 3210.7262 3213.3579 3215.8418 3261.6500 3271.7516 7.0567 6.9674 5.5075 5.7540 5.6295 4.6509 5.3445 4.9363 5.2615 8.4173 4.6564 5.2960 7.1039 6.7942 5.1833 4.4655 1.3983 5.8674 4.5765 6.7364 6.4731 6.5088 4.3532 3.5550 4.1007 3.0978 2.9627 6.3682 5.1557 3.4155 3.1598 4.7118 3.8019 4.9347 3.9524 5.9996 5.1091 5.2764 3.5373 3.6671 3.9697 7.7812 4.1300 4.4063 3.8048 5.8784 1.2539 3.1801 1.5578 3.4500 1.8487 1.9512 1.4583 2.7342 5.4650 1.5167 5.5704 2.1991 1.2855 1.3959 1.3555 1.3447 5.5930 5.9147 3.6727 4.8714 3.0397 3.6313 2.7113 3.0050 1.2959 2.1062 1.9355 1.3596 1.9297 2.4371 1.1617 2.8882 5.1388 2.8917 1.6675 1.3779 4.1114 2.2540 1.5592 7.0877 1.4353 4.9755 2.5930 1.6263 1.2016 1.7196 1.7104 1.3866 1.4158 3.0653 3.0721 1.3083 1.0545 1.0573 2.5287 2.4149 1.1187 2.4073 3.4788 7.5544 6.2190 7.2285 6.6145 1.0357 1.0671 1.0878 1.1014 1.0597 1.1036 1.1009 1.1084 1.0903 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Gaussian 16 5-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 389.12759999999975 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF4 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction difenoconazole_RR CONF49 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2761.6726299891 44 44 44 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 -0.0544085929 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.887357 0.000000 3.042821 10.411377 0.000000 4.592251 11.287685 2.246280 0.000000 5.112870 5.911924 6.474184 6.329309 0.000000 4.263186 10.933331 3.682781 3.021779 6.158757 0.000000 5.543116 11.938820 4.505474 3.167028 6.771061 1.363039 0.000000 5.471941 10.705181 5.664445 4.779275 5.797532 2.193818 2.262441 0.000000 3.214827 10.284226 1.417329 1.417114 5.731401 2.491418 3.239967 4.365990 0.000000 4.169215 10.900836 1.456505 2.351496 6.879171 4.759348 5.311222 6.673529 2.327946 0.000000 3.504089 10.875925 2.377602 2.403507 6.455981 1.452263 2.464990 3.600759 1.539056 3.585357 0.000000 4.953440 11.307288 2.351553 1.439876 6.601980 4.403619 4.597801 6.119158 2.277009 1.540532 3.595224 0.000000 2.778350 8.919706 2.462652 2.435054 4.196279 2.918874 3.741049 4.120494 1.538199 3.164962 2.554334 3.014642 0.000000 4.165618 10.017696 2.452452 3.575179 6.535859 5.829149 6.498250 7.552404 3.344751 1.516829 4.717396 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0.000000 6.156754 2.729464 8.223340 8.900373 3.680886 8.990226 9.898015 8.975579 8.051937 8.534339 8.874300 8.805072 6.641164 7.630188 5.593190 6.627015 4.364888 5.650346 4.403279 8.399815 9.840383 2.402797 2.799940 1.391985 2.432036 0.000000 6.628493 1.766916 9.000636 9.686872 4.145120 9.363825 10.304753 9.109586 8.745972 9.484090 9.374977 9.756873 7.321576 8.696618 6.186588 7.333639 4.905391 6.313705 4.991123 8.601745 10.113723 2.748871 2.399026 2.398736 1.390793 1.392453 0.000000 4.889704 11.835912 2.046411 2.962002 7.964561 5.326468 5.809431 7.372828 3.082031 1.091357 4.052606 2.184130 4.157107 2.159886 4.876546 4.983160 6.100277 6.181955 6.655397 6.383491 7.002702 8.638387 9.681614 8.540914 10.562806 9.520310 10.470810 0.000000 4.362395 11.917295 2.651515 2.542492 7.490773 2.082131 2.648770 4.248799 2.149495 3.681573 1.088414 3.684748 3.475039 5.016560 4.303050 4.329031 5.598270 5.612997 6.145871 3.317993 3.862854 8.339004 8.976393 8.835464 10.027686 9.896212 10.431724 3.867316 0.000000 2.841355 10.413459 2.562103 3.325047 6.512819 2.065003 3.308651 3.935387 2.155000 3.974149 1.087816 4.330766 2.871557 4.913900 3.135379 4.028657 4.389718 5.071142 5.214303 2.669330 4.143063 7.153525 7.655514 7.663333 8.595521 8.597053 9.010626 4.413933 1.774781 0.000000 5.976808 12.355456 3.177549 2.052890 7.572769 5.042481 5.007766 6.772467 3.171748 2.210939 4.275067 1.088471 4.052462 3.257656 5.243384 4.203314 6.276857 5.419612 6.338071 6.145889 6.103115 8.550202 9.668055 8.625877 10.753662 9.820623 10.802328 2.378944 4.118168 5.090425 0.000000 5.104141 10.723844 3.012792 2.087711 5.917432 4.841163 5.021362 6.274300 2.776934 2.191260 4.227050 1.094314 2.942268 2.600775 4.034865 2.868350 4.828745 3.887306 4.752722 5.641276 5.878871 6.875259 8.057034 6.908517 9.133684 8.131996 9.146306 3.015572 4.520497 4.926073 1.785413 0.000000 3.743517 9.066157 2.713678 3.622552 5.483692 5.622151 6.335368 7.109587 3.248955 2.158438 4.692996 2.801554 3.003510 1.092868 3.205663 3.608571 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11.427637 4.964931 2.492147 4.302193 0.000000 C19H17Cl2N3O3 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 0 389.12759999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;8;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5405,-1.064,2.2024;-7.2098,-.4525,.8722;3.088,-1.9849,.8165;3.9373,-.7743,-.8743;-2.0768,1.0373,-1.6544;3.5149,1.6729,.8473;4.385,2.2456,-.0319;2.6677,3.6495,.4138;3.0514,-.6956,.229;3.341,-2.9579,-.2373;3.6341,.286,1.2613;3.7376,-2.0826,-1.4414;1.6402,-.2888,-.2284;2.1239,-3.8301,-.4798;.4916,-.4077,.5602;1.4791,.3121,-1.4839;-.7621,.0098,.1207;.2457,.7385,-1.9515;-.8781,.5755,-1.1453;2.4969,2.5188,1.0849;3.8352,3.426,-.253;-3.2662,.6627,-1.0243;-3.9787,1.6274,-.3244;-3.7409,-.6384,-1.1567;-5.1986,1.2879,.259;-4.9554,-.985,-.5715;-5.6675,-.0151,.1293;4.1854,-3.5588,.1048;4.6848,.0461,1.4132;3.0996,.1705,2.2017;4.672,-2.3884,-1.9083;2.9418,-2.0515,-2.192;1.2661,-3.219,-.7714;1.8694,-4.3944,.4201;2.3362,-4.5412,-1.2838;2.3515,.4394,-2.1103;-1.6256,-.099,.7616;.1438,1.1926,-2.9291;1.6793,2.2752,1.7446;4.2926,4.1511,-.9078;-3.5829,2.6315,-.2366;-3.1634,-1.371,-1.7071;-5.7676,2.0277,.8069;-5.3402,-1.9923,-.6647; 0.2978143 0.0843028 0.0756222 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= 712 RedAO= T EigKep= 1.70D-06 NBF= 712 NBsUse= 708 1.00D-06 EigRej= 9.42D-07 NBFU= 708 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 722 722 722 722 722 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.96713370879 -2044.96713371 1 2.038168418483e+03 -1.033123240792e+04 3.486469720840e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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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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 Cl Cl O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.170940 0.316356 -0.063367 -0.162128 -0.023933 0.324997 -0.335341 -0.229477 -0.069192 0.451581 -0.520856 -0.245789 1.055691 -0.698769 0.215283 -0.486462 0.148435 -0.795567 -1.109807 -0.272277 -0.010651 -0.442885 -0.141392 0.013198 -0.640204 -0.532074 0.813637 0.174623 0.240136 0.247475 0.194714 0.191719 0.169175 0.173634 0.169342 0.188449 0.210663 0.168289 0.215922 0.179466 0.177598 0.184855 0.192358 0.191638 -0.00000 -0.7036 -5.0382 -1.6296 5.3417 -192.2828 -170.4809 -166.6138 -19.0951 -1.6825 10.2646 -15.8236 5.9783 9.8454 -19.0951 -1.6825 10.2646 87.3495 -111.9476 2.8417 -8.7842 -52.8941 -7.8227 40.1380 -1.6508 -32.1743 -5.1052 -15288.4961 -3447.6879 -1391.2989 -425.2961 48.5157 -265.3470 -43.7970 -41.2960 1.5151 -2577.2035 -2524.8203 -772.0464 121.9572 -143.0887 9.9205 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES21 PAULAPLA 2021-07-05T00:00:00.000 0 Wavefunction difenoconazole_RR CONF49 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9671337 RMSD=2.787e-09 Dipole=0.184232,-2.0908627,-0.1051073 Quadrupole=-4.743196,1.5078003,3.2353957,-16.8451903,1.0083512,8.0513469 PG=C01 [X(C19H17Cl2N3O3)] 0 0.7174330466 -0.3448898506 2.3841226554 0 -6.9267231239 -1.8083219103 1.1051973446 0 3.4530033435 -1.0063905097 1.2274762758 0 4.0798438962 -0.1108470185 -0.7348810195 0 -2.1517494677 0.076956185 -1.8267291468 0 3.0731630767 2.5399195282 0.3097151539 0 3.8293294138 3.0461173975 -0.705100973 0 1.8328581389 4.1050650601 -0.5984713351 0 3.1584340438 0.0500409941 0.3296996067 0 3.9496827353 -2.1358101528 0.4534434777 0 3.475747242 1.3654099908 1.0630555922 0 4.1900621386 -1.5313327416 -0.9430030144 0 1.7101941509 0.0070197654 -0.186832961 0 2.960922936 -3.285981273 0.4686314627 0 0.5869101756 -0.1560383261 0.6299151706 0 1.468097817 0.2175698367 -1.5508558351 0 -0.7107457588 -0.1498695724 0.124512766 0 0.1893939499 0.2294469546 -2.0860555456 0 -0.9006996849 0.0347979857 -1.2415424346 0 1.8875877548 3.1737708058 0.343784809 0 3.0445398139 3.9808042793 -1.2099903899 0 -3.2533964227 -0.3762020127 -1.0966255602 0 -4.1836235705 0.5543807144 -0.6527880373 0 -3.4288370668 -1.7394047431 -0.8807685404 0 -5.3209213928 0.1156674777 0.0237425482 0 -4.5594183784 -2.1831456042 -0.2006925418 0 -5.4903422629 -1.2473073025 0.2426059096 0 4.8914484312 -2.429199534 0.9204119483 0 4.5472430929 1.4087071346 1.2492457541 0 2.9453368296 1.3789967913 2.0126996098 0 5.1850467577 -1.733258439 -1.3354335774 0 3.4344517578 -1.8678770102 -1.6594623707 0 2.0019547424 -2.9730359569 0.0481492385 0 2.8025007105 -3.6439666325 1.4883187686 0 3.3518967339 -4.1140243456 -0.1303783288 0 2.3142516586 0.3692876202 -2.2071598081 0 -1.5526786621 -0.2784817034 0.7899135964 0 0.0269135586 0.3855836227 -3.1450901 0 1.1190583917 2.9331209771 1.0609808075 0 3.3569091687 4.5971595238 -2.0384608056 0 -4.0190146704 1.6091822115 -0.8339405689 0 -2.6862501224 -2.4428817999 -1.2367687724 0 -6.0567094317 0.8272235604 0.3753946318 0 -4.712374061 -3.2399550808 -0.0242117107 Gaussian 16 5-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;8;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7174,-.3449,2.3841;-6.9267,-1.8083,1.1052;3.453,-1.0064,1.2275;4.0798,-.1108,-.7349;-2.1517,.077,-1.8267;3.0732,2.5399,.3097;3.8293,3.0461,-.7051;1.8329,4.1051,-.5985;3.1584,.05,.3297;3.9497,-2.1358,.4534;3.4757,1.3654,1.0631;4.1901,-1.5313,-.943;1.7102,.007,-.1868;2.9609,-3.286,.4686;.5869,-.156,.6299;1.4681,.2176,-1.5509;-.7107,-.1499,.1245;.1894,.2294,-2.0861;-.9007,.0348,-1.2415;1.8876,3.1738,.3438;3.0445,3.9808,-1.21;-3.2534,-.3762,-1.0966;-4.1836,.5544,-.6528;-3.4288,-1.7394,-.8808;-5.3209,.1157,.0237;-4.5594,-2.1831,-.2007;-5.4903,-1.2473,.2426;4.8914,-2.4292,.9204;4.5472,1.4087,1.2492;2.9453,1.379,2.0127;5.185,-1.7333,-1.3354;3.4345,-1.8679,-1.6595;2.002,-2.973,.0481;2.8025,-3.644,1.4883;3.3519,-4.114,-.1304;2.3143,.3693,-2.2072;-1.5527,-.2785,.7899;.0269,.3856,-3.1451;1.1191,2.9331,1.061;3.3569,4.5972,-2.0385;-4.019,1.6092,-.8339;-2.6862,-2.4429,-1.2368;-6.0567,.8272,.3754;-4.7124,-3.24,-.0242; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF4 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum difenoconazole_RR CONF49 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2761.6726299891 44 44 44 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 -0.0544085929 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.887357 0.000000 3.042821 10.411377 0.000000 4.592251 11.287685 2.246280 0.000000 5.112870 5.911924 6.474184 6.329309 0.000000 4.263186 10.933331 3.682781 3.021779 6.158757 0.000000 5.543116 11.938820 4.505474 3.167028 6.771061 1.363039 0.000000 5.471941 10.705181 5.664445 4.779275 5.797532 2.193818 2.262441 0.000000 3.214827 10.284226 1.417329 1.417114 5.731401 2.491418 3.239967 4.365990 0.000000 4.169215 10.900836 1.456505 2.351496 6.879171 4.759348 5.311222 6.673529 2.327946 0.000000 3.504089 10.875925 2.377602 2.403507 6.455981 1.452263 2.464990 3.600759 1.539056 3.585357 0.000000 4.953440 11.307288 2.351553 1.439876 6.601980 4.403619 4.597801 6.119158 2.277009 1.540532 3.595224 0.000000 2.778350 8.919706 2.462652 2.435054 4.196279 2.918874 3.741049 4.120494 1.538199 3.164962 2.554334 3.014642 0.000000 4.165618 10.017696 2.452452 3.575179 6.535859 5.829149 6.498250 7.552404 3.344751 1.516829 4.717396 2.565597 3.582989 0.000000 1.769165 7.707828 3.048716 3.750373 3.686413 3.681327 4.748616 4.606335 2.597178 3.906261 3.293599 4.165118 1.398368 3.931729 0.000000 4.045234 9.035036 3.627266 2.755883 3.633067 3.381016 3.780396 4.019043 2.534125 3.964073 3.490090 3.291996 1.401250 4.310653 2.381562 0.000000 2.680217 6.507732 4.391693 4.867220 2.436244 4.646206 5.613811 5.009700 3.879770 5.076588 4.550127 5.202494 2.445915 4.840947 1.392616 2.772946 0.000000 4.537751 8.060752 4.812269 4.132442 2.360393 4.403876 4.805185 4.464784 3.831874 5.116959 4.691208 4.517993 2.443226 5.154225 2.771843 1.386241 2.416763 0.000000 3.988479 6.724376 5.112226 5.008366 1.381791 4.947082 5.632849 4.944993 4.352654 5.577699 5.122010 5.334580 2.816017 5.372560 2.398282 2.395889 1.391507 1.392622 0.000000 4.232400 10.153476 4.550295 4.093681 5.533321 1.344811 2.210615 1.325953 3.372378 5.697009 2.511926 5.393998 3.215795 6.549506 3.586260 3.536207 4.224453 4.178161 4.487868 0.000000 6.086436 11.760109 5.565986 4.247257 6.528539 2.094391 1.320775 1.362927 4.223093 6.403067 3.491843 5.636236 4.314892 7.458615 5.151569 4.094300 5.739820 4.795001 5.580043 2.098585 0.000000 5.280537 4.515786 7.125615 7.346951 1.397151 7.106822 7.875949 6.797051 6.582375 7.575176 7.278654 7.534123 5.060811 7.038083 4.216322 4.780314 2.829749 3.632986 2.392719 6.411459 7.659005 0.000000 5.835398 4.024608 8.018072 8.290607 2.394699 7.584835 8.391597 6.986298 7.424652 8.637798 7.890998 8.634410 5.937492 8.188437 4.990793 5.732532 3.627815 4.613363 3.375528 6.686850 8.018553 1.388632 0.000000 5.458548 4.022936 7.234759 7.684645 2.413496 7.874381 8.695577 7.869114 6.932495 7.508649 7.816112 7.621994 5.471854 6.711320 4.573340 5.315895 3.305334 4.291933 3.109571 7.341880 8.644871 1.391293 2.425516 0.000000 6.499633 2.729447 8.926911 9.434045 3.670067 8.741821 9.635655 8.214561 8.485127 9.549759 8.945580 9.700825 7.035107 8.964267 5.945060 6.969973 4.618916 5.901506 4.598461 7.836902 9.297436 2.402461 1.394134 2.799896 0.000000 6.156754 2.729464 8.223340 8.900373 3.680886 8.990226 9.898015 8.975579 8.051937 8.534339 8.874300 8.805072 6.641164 7.630188 5.593190 6.627015 4.364888 5.650346 4.403279 8.399815 9.840383 2.402797 2.799940 1.391985 2.432036 0.000000 6.628493 1.766916 9.000636 9.686872 4.145120 9.363825 10.304753 9.109586 8.745972 9.484090 9.374977 9.756873 7.321576 8.696618 6.186588 7.333639 4.905391 6.313705 4.991123 8.601745 10.113723 2.748871 2.399026 2.398736 1.390793 1.392453 0.000000 4.889704 11.835912 2.046411 2.962002 7.964561 5.326468 5.809431 7.372828 3.082031 1.091357 4.052606 2.184130 4.157107 2.159886 4.876546 4.983160 6.100277 6.181955 6.655397 6.383491 7.002702 8.638387 9.681614 8.540914 10.562806 9.520310 10.470810 0.000000 4.362395 11.917295 2.651515 2.542492 7.490773 2.082131 2.648770 4.248799 2.149495 3.681573 1.088414 3.684748 3.475039 5.016560 4.303050 4.329031 5.598270 5.612997 6.145871 3.317993 3.862854 8.339004 8.976393 8.835464 10.027686 9.896212 10.431724 3.867316 0.000000 2.841355 10.413459 2.562103 3.325047 6.512819 2.065003 3.308651 3.935387 2.155000 3.974149 1.087816 4.330766 2.871557 4.913900 3.135379 4.028657 4.389718 5.071142 5.214303 2.669330 4.143063 7.153525 7.655514 7.663333 8.595521 8.597053 9.010626 4.413933 1.774781 0.000000 5.976808 12.355456 3.177549 2.052890 7.572769 5.042481 5.007766 6.772467 3.171748 2.210939 4.275067 1.088471 4.052462 3.257656 5.243384 4.203314 6.276857 5.419612 6.338071 6.145889 6.103115 8.550202 9.668055 8.625877 10.753662 9.820623 10.802328 2.378944 4.118168 5.090425 0.000000 5.104141 10.723844 3.012792 2.087711 5.917432 4.841163 5.021362 6.274300 2.776934 2.191260 4.227050 1.094314 2.942268 2.600775 4.034865 2.868350 4.828745 3.887306 4.752722 5.641276 5.878871 6.875259 8.057034 6.908517 9.133684 8.131996 9.146306 3.015572 4.520497 4.926073 1.785413 0.000000 3.743517 9.066157 2.713678 3.622552 5.483692 5.622151 6.335368 7.109587 3.248955 2.158438 4.692996 2.801554 3.003510 1.092868 3.205663 3.608571 3.915973 4.253952 4.374445 6.154975 7.143234 5.972669 7.155093 5.646081 7.947654 6.613431 7.690934 3.066883 5.207763 4.867198 3.685570 2.487843 0.000000 4.004233 9.908288 2.729102 4.365450 7.027048 6.301017 7.114963 8.083464 3.887773 2.159058 5.072274 3.507118 4.162808 1.092251 4.220349 5.092021 5.139220 5.882840 5.890598 6.973419 8.091760 7.350790 8.427122 6.933217 9.070271 7.693153 8.721641 2.482313 5.350775 5.052281 4.159436 3.669112 1.779076 0.000000 5.241134 10.606269 3.392842 4.113485 7.122643 6.674305 7.199019 8.371381 4.193869 2.147447 5.609262 2.834286 4.436370 1.094225 4.887622 4.932460 5.681950 5.717678 6.044170 7.448556 8.172287 7.650807 8.879808 7.223590 9.650483 8.143841 9.302815 2.512571 5.816595 5.910275 3.237382 2.718472 1.776533 1.772843 0.000000 4.913222 10.055312 3.871172 2.348500 4.491698 3.409142 3.423019 4.095809 2.692623 4.003618 3.610490 2.954508 2.139590 4.575919 3.362837 1.081540 3.854456 2.132895 3.373457 3.815034 3.817161 5.726059 6.683765 6.260109 7.958462 7.601853 8.338250 4.924955 4.244218 4.384632 3.663614 2.561196 4.044141 5.477331 5.048744 0.000000 2.774765 5.596443 5.077220 5.837672 2.707774 5.438050 6.500311 5.710075 4.744924 5.817118 5.297363 6.127945 3.417877 5.433312 2.149054 3.853616 1.080810 3.400589 2.156394 4.894130 6.578416 2.541854 3.113988 2.906105 3.865492 3.694527 4.091866 6.794806 6.345600 4.947179 7.213211 5.779022 4.521754 5.548139 6.293901 4.935099 0.000000 5.619840 8.439859 5.726694 4.741497 2.565131 5.084927 5.243124 4.856052 4.689688 5.890245 5.528382 5.084836 3.424621 5.928557 3.854558 2.155649 3.394283 1.082743 2.146395 4.838217 5.077036 3.941695 4.895782 4.645960 6.222033 6.025138 6.677045 6.936498 6.386732 6.008898 5.862652 4.347009 5.037647 6.738667 6.355350 2.472225 4.291893 0.000000 3.557719 9.339049 4.582005 4.610544 5.214857 2.130148 3.236878 2.153310 3.606380 5.837431 2.830495 5.777401 3.235514 6.513108 3.164159 3.783879 3.705400 4.251819 4.216789 1.078388 3.156332 5.892813 6.059195 6.803399 7.105438 7.746812 7.863199 6.557833 3.756558 2.579993 6.637029 5.984266 6.057064 6.802549 7.487801 4.322322 4.186412 5.037237 0.000000 7.137922 12.516624 6.486552 4.938348 7.128982 3.134753 2.099229 2.153708 5.130679 7.203738 4.480818 6.281130 5.216280 8.281680 6.114410 4.794390 6.615025 5.395584 6.291062 3.140069 1.078810 8.325714 8.667398 9.356209 9.982044 10.583864 10.845963 7.776854 4.732033 5.190170 6.626502 6.476600 7.968545 8.981186 8.917709 4.357808 7.475000 5.481867 4.169357 0.000000 6.050476 4.888186 8.180569 8.280086 2.611518 7.243839 7.979843 6.366262 7.436447 8.898453 7.734952 8.789976 5.984104 8.624317 5.145233 5.706046 3.867498 4.602409 3.516918 6.222775 7.460550 2.144044 1.082829 3.400520 2.158974 3.882627 3.388700 9.938945 8.818199 7.527187 9.805006 8.265929 7.617538 8.917485 9.358442 6.597979 3.504710 4.817483 5.634122 8.048797 0.000000 5.394208 4.885600 6.769523 7.174281 2.642599 7.771149 8.536074 7.981564 6.544373 6.854686 7.600164 6.942686 5.141314 5.959007 4.407691 4.943203 3.318676 4.016461 3.054032 7.413834 8.608508 2.147664 3.400992 1.083075 3.882854 2.156311 3.388345 7.878777 8.563786 7.541921 7.903835 6.162166 4.889923 6.244605 6.362078 5.818503 3.174438 4.359262 6.975775 9.312608 4.284595 0.000000 7.162251 2.869780 9.722285 10.240234 4.545433 9.289360 10.189442 8.598717 9.247971 10.436165 9.572369 10.597041 7.830302 9.911854 6.720808 7.791331 5.440311 6.740169 5.461397 8.283667 9.761724 3.387276 2.154078 3.882169 1.082292 3.411170 2.154549 11.435187 10.655775 9.166355 11.655903 10.074043 8.915780 9.985777 10.639248 8.772245 4.656254 7.042679 7.509759 10.423787 2.495226 4.965144 0.000000 6.607895 2.868533 8.557390 9.359459 4.561553 9.702219 10.627277 9.854905 8.538088 8.745200 9.457107 9.111363 7.198519 7.689246 6.166104 7.244540 5.058041 6.349431 5.170567 9.210364 10.663731 3.388181 3.882225 2.152396 3.410694 1.082306 2.155707 9.684165 10.438978 9.171928 10.096949 8.421841 6.720022 7.676218 8.112196 8.195448 4.406450 6.733889 8.560965 11.427637 4.964931 2.492147 4.302193 0.000000 C19H17Cl2N3O3 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 0 389.12759999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;8;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5405,-1.064,2.2024;-7.2098,-.4525,.8722;3.088,-1.9849,.8165;3.9373,-.7743,-.8743;-2.0768,1.0373,-1.6544;3.5149,1.6729,.8473;4.385,2.2456,-.0319;2.6677,3.6495,.4138;3.0514,-.6956,.229;3.341,-2.9579,-.2373;3.6341,.286,1.2613;3.7376,-2.0826,-1.4414;1.6402,-.2888,-.2284;2.1239,-3.8301,-.4798;.4916,-.4077,.5602;1.4791,.3121,-1.4839;-.7621,.0098,.1207;.2457,.7385,-1.9515;-.8781,.5755,-1.1453;2.4969,2.5188,1.0849;3.8352,3.426,-.253;-3.2662,.6627,-1.0243;-3.9787,1.6274,-.3244;-3.7409,-.6384,-1.1567;-5.1986,1.2879,.259;-4.9554,-.985,-.5715;-5.6675,-.0151,.1293;4.1854,-3.5588,.1048;4.6848,.0461,1.4132;3.0996,.1705,2.2017;4.672,-2.3884,-1.9083;2.9418,-2.0515,-2.192;1.2661,-3.219,-.7714;1.8694,-4.3944,.4201;2.3362,-4.5412,-1.2838;2.3515,.4394,-2.1103;-1.6256,-.099,.7616;.1438,1.1926,-2.9291;1.6793,2.2752,1.7446;4.2926,4.1511,-.9078;-3.5829,2.6315,-.2366;-3.1634,-1.371,-1.7071;-5.7676,2.0277,.8069;-5.3402,-1.9923,-.6647; 0.2978143 0.0843028 0.0756222 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= 712 RedAO= T EigKep= 1.70D-06 NBF= 712 NBsUse= 708 1.00D-06 EigRej= 9.42D-07 NBFU= 708 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 722 722 722 722 722 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.96713370879 -2044.96713371 1 2.038168418483e+03 -1.033123240792e+04 3.486469720840e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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 4.7594 260.50 0.0342 0.000 103 107 0.14293 103 109 -0.11971 105 106 0.64352 -2044.79222808 2 Singlet-A 5.0153 247.21 0.0858 0.000 101 107 -0.15922 103 106 -0.16878 103 109 0.13496 104 106 -0.27320 105 107 0.47313 105 108 0.28108 105 109 0.11554 3 Singlet-A 5.1024 242.99 0.1124 0.000 101 107 0.16219 103 109 -0.12096 104 106 0.22821 104 109 0.10873 105 107 0.48151 105 108 -0.36782 4 Singlet-A 5.2317 236.98 0.0379 0.000 104 106 0.49514 104 108 0.12238 105 106 0.15737 105 108 0.41423 5 Singlet-A 5.3960 229.77 0.0701 0.000 103 106 0.25625 104 107 0.28416 105 109 0.57081 6 Singlet-A 5.5269 224.33 0.0076 0.000 101 107 0.12765 103 106 -0.19864 103 107 -0.18248 103 108 0.11345 104 106 -0.11660 104 107 0.27136 104 108 0.48555 105 106 0.15184 105 108 -0.17043 7 Singlet-A 5.5756 222.37 0.1293 0.000 103 106 -0.36897 103 107 0.14543 104 106 0.17312 104 108 -0.12858 104 109 -0.10245 104 110 0.11129 105 110 0.47789 8 Singlet-A 5.6043 221.23 0.0951 0.000 103 106 0.32988 103 107 -0.18389 104 106 -0.14644 104 107 -0.17985 104 109 0.14915 105 110 0.48064 9 Singlet-A 5.6897 217.91 0.0013 0.000 101 106 -0.24162 103 106 0.16354 103 108 0.16889 104 107 0.45306 104 108 -0.27571 105 109 -0.25675 10 Singlet-A 5.7431 215.88 0.0116 0.000 100 106 0.11651 102 106 0.56595 102 108 -0.18668 102 109 -0.11077 104 109 0.26140 PT37408.900S Tue Jul 6 00:26:39 2021 -101.56030 -101.55907 -19.17811 -19.14858 -19.14221 -14.40877 -14.34782 -14.31661 -10.30248 -10.25566 -10.25166 -10.24760 -10.24468 -10.24389 -10.22909 -10.22576 -10.22513 -10.22118 -10.19885 -10.19473 -10.19456 -10.19120 -10.19096 -10.19065 -10.18963 -10.18300 -10.15726 -9.47487 -9.47408 -7.23933 -7.23859 -7.22980 -7.22945 -7.22907 -7.22839 -1.10913 -1.09383 -1.08994 -1.00982 -0.91750 -0.90416 -0.89982 -0.85757 -0.85393 -0.84081 -0.80985 -0.77488 -0.77110 -0.75519 -0.74403 -0.73111 -0.69135 -0.66131 -0.63851 -0.63686 -0.63009 -0.62468 -0.60623 -0.60086 -0.58767 -0.56132 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2.69616 2.71083 2.71229 2.71677 2.72814 2.73955 2.75125 2.75313 2.76257 2.77158 2.77616 2.78528 2.79322 2.79942 2.80640 2.81713 2.82875 2.83481 2.83721 2.84829 2.85636 2.86134 2.86629 2.87688 2.88548 2.89364 2.90131 2.90693 2.92066 2.92986 2.93237 2.93967 2.94909 2.95576 2.97077 3.00129 3.00714 3.01221 3.03232 3.04418 3.06902 3.08035 3.09671 3.09952 3.11193 3.12507 3.13109 3.14531 3.15567 3.16026 3.18943 3.20815 3.21102 3.22513 3.24148 3.25079 3.26908 3.31076 3.32121 3.33222 3.34610 3.37691 3.42643 3.43067 3.45751 3.47240 3.49791 3.52118 3.54601 3.57134 3.57931 3.62024 3.64682 3.66948 3.67860 3.69848 3.76267 3.78168 3.80190 3.80785 3.82517 3.84436 3.85332 3.88510 3.89324 3.95299 3.96032 3.97983 4.01630 4.07403 4.09952 4.12652 4.13495 4.13515 4.14939 4.15274 4.18561 4.21372 4.24029 4.25662 4.33466 4.33941 4.46690 4.64508 4.80678 4.82898 4.85388 5.07653 5.14738 5.17557 5.20806 5.41061 5.42952 5.43218 5.52994 5.53805 5.78253 5.87110 9.77431 9.85786 23.54704 23.58671 23.73820 23.82746 23.88810 23.90009 23.91138 23.92252 23.94126 23.95795 23.96145 23.98019 23.98923 24.04075 24.05150 24.08674 24.08926 24.17336 24.17450 25.82983 26.02808 26.12074 26.34378 26.59501 26.89650 35.48827 35.53723 35.67857 49.97078 49.98046 49.99776 215.76580 215.86450 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 Cl Cl O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.170940 0.316356 -0.063367 -0.162128 -0.023933 0.324997 -0.335341 -0.229477 -0.069192 0.451581 -0.520856 -0.245789 1.055691 -0.698769 0.215283 -0.486462 0.148435 -0.795567 -1.109807 -0.272277 -0.010651 -0.442885 -0.141392 0.013197 -0.640204 -0.532074 0.813637 0.174623 0.240136 0.247475 0.194714 0.191719 0.169175 0.173634 0.169342 0.188449 0.210663 0.168289 0.215922 0.179466 0.177598 0.184855 0.192358 0.191638 -0.00000 -0.7036 -5.0382 -1.6296 5.3417 -192.2828 -170.4809 -166.6138 -19.0951 -1.6825 10.2646 -15.8236 5.9783 9.8454 -19.0951 -1.6825 10.2646 87.3495 -111.9476 2.8417 -8.7842 -52.8941 -7.8227 40.1380 -1.6508 -32.1743 -5.1052 -15288.4961 -3447.6879 -1391.2989 -425.2961 48.5157 -265.3470 -43.7970 -41.2960 1.5151 -2577.2035 -2524.8203 -772.0464 121.9572 -143.0887 9.9205 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES21 PAULAPLA 2021-07-06T00:00:00.000 0 Electronic spectrum difenoconazole_RR CONF49 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9671337 RMSD=3.046e-09 PG=C01 [X(C19H17Cl2N3O3)] 0 0.7174330466 -0.3448898506 2.3841226554 0 -6.9267231239 -1.8083219103 1.1051973446 0 3.4530033435 -1.0063905097 1.2274762758 0 4.0798438962 -0.1108470185 -0.7348810195 0 -2.1517494677 0.076956185 -1.8267291468 0 3.0731630767 2.5399195282 0.3097151539 0 3.8293294138 3.0461173975 -0.705100973 0 1.8328581389 4.1050650601 -0.5984713351 0 3.1584340438 0.0500409941 0.3296996067 0 3.9496827353 -2.1358101528 0.4534434777 0 3.475747242 1.3654099908 1.0630555922 0 4.1900621386 -1.5313327416 -0.9430030144 0 1.7101941509 0.0070197654 -0.186832961 0 2.960922936 -3.285981273 0.4686314627 0 0.5869101756 -0.1560383261 0.6299151706 0 1.468097817 0.2175698367 -1.5508558351 0 -0.7107457588 -0.1498695724 0.124512766 0 0.1893939499 0.2294469546 -2.0860555456 0 -0.9006996849 0.0347979857 -1.2415424346 0 1.8875877548 3.1737708058 0.343784809 0 3.0445398139 3.9808042793 -1.2099903899 0 -3.2533964227 -0.3762020127 -1.0966255602 0 -4.1836235705 0.5543807144 -0.6527880373 0 -3.4288370668 -1.7394047431 -0.8807685404 0 -5.3209213928 0.1156674777 0.0237425482 0 -4.5594183784 -2.1831456042 -0.2006925418 0 -5.4903422629 -1.2473073025 0.2426059096 0 4.8914484312 -2.429199534 0.9204119483 0 4.5472430929 1.4087071346 1.2492457541 0 2.9453368296 1.3789967913 2.0126996098 0 5.1850467577 -1.733258439 -1.3354335774 0 3.4344517578 -1.8678770102 -1.6594623707 0 2.0019547424 -2.9730359569 0.0481492385 0 2.8025007105 -3.6439666325 1.4883187686 0 3.3518967339 -4.1140243456 -0.1303783288 0 2.3142516586 0.3692876202 -2.2071598081 0 -1.5526786621 -0.2784817034 0.7899135964 0 0.0269135586 0.3855836227 -3.1450901 0 1.1190583917 2.9331209771 1.0609808075 0 3.3569091687 4.5971595238 -2.0384608056 0 -4.0190146704 1.6091822115 -0.8339405689 0 -2.6862501224 -2.4428817999 -1.2367687724 0 -6.0567094317 0.8272235604 0.3753946318 0 -4.712374061 -3.2399550808 -0.0242117107 Gaussian 16 6-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;8;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7174,-.3449,2.3841;-6.9267,-1.8083,1.1052;3.453,-1.0064,1.2275;4.0798,-.1108,-.7349;-2.1517,.077,-1.8267;3.0732,2.5399,.3097;3.8293,3.0461,-.7051;1.8329,4.1051,-.5985;3.1584,.05,.3297;3.9497,-2.1358,.4534;3.4757,1.3654,1.0631;4.1901,-1.5313,-.943;1.7102,.007,-.1868;2.9609,-3.286,.4686;.5869,-.156,.6299;1.4681,.2176,-1.5509;-.7107,-.1499,.1245;.1894,.2294,-2.0861;-.9007,.0348,-1.2415;1.8876,3.1738,.3438;3.0445,3.9808,-1.21;-3.2534,-.3762,-1.0966;-4.1836,.5544,-.6528;-3.4288,-1.7394,-.8808;-5.3209,.1157,.0237;-4.5594,-2.1831,-.2007;-5.4903,-1.2473,.2426;4.8914,-2.4292,.9204;4.5472,1.4087,1.2492;2.9453,1.379,2.0127;5.185,-1.7333,-1.3354;3.4345,-1.8679,-1.6595;2.002,-2.973,.0481;2.8025,-3.644,1.4883;3.3519,-4.114,-.1304;2.3143,.3693,-2.2072;-1.5527,-.2785,.7899;.0269,.3856,-3.1451;1.1191,2.9331,1.061;3.3569,4.5972,-2.0385;-4.019,1.6092,-.8339;-2.6862,-2.4429,-1.2368;-6.0567,.8272,.3754;-4.7124,-3.24,-.0242; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF4 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point difenoconazole_RR CONF49 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1384 A 1222 A 1222 1787 1384 105 105 2761.6726299891 44 44 44 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 -0.0544085929 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.887357 0.000000 3.042821 10.411377 0.000000 4.592251 11.287685 2.246280 0.000000 5.112870 5.911924 6.474184 6.329309 0.000000 4.263186 10.933331 3.682781 3.021779 6.158757 0.000000 5.543116 11.938820 4.505474 3.167028 6.771061 1.363039 0.000000 5.471941 10.705181 5.664445 4.779275 5.797532 2.193818 2.262441 0.000000 3.214827 10.284226 1.417329 1.417114 5.731401 2.491418 3.239967 4.365990 0.000000 4.169215 10.900836 1.456505 2.351496 6.879171 4.759348 5.311222 6.673529 2.327946 0.000000 3.504089 10.875925 2.377602 2.403507 6.455981 1.452263 2.464990 3.600759 1.539056 3.585357 0.000000 4.953440 11.307288 2.351553 1.439876 6.601980 4.403619 4.597801 6.119158 2.277009 1.540532 3.595224 0.000000 2.778350 8.919706 2.462652 2.435054 4.196279 2.918874 3.741049 4.120494 1.538199 3.164962 2.554334 3.014642 0.000000 4.165618 10.017696 2.452452 3.575179 6.535859 5.829149 6.498250 7.552404 3.344751 1.516829 4.717396 2.565597 3.582989 0.000000 1.769165 7.707828 3.048716 3.750373 3.686413 3.681327 4.748616 4.606335 2.597178 3.906261 3.293599 4.165118 1.398368 3.931729 0.000000 4.045234 9.035036 3.627266 2.755883 3.633067 3.381016 3.780396 4.019043 2.534125 3.964073 3.490090 3.291996 1.401250 4.310653 2.381562 0.000000 2.680217 6.507732 4.391693 4.867220 2.436244 4.646206 5.613811 5.009700 3.879770 5.076588 4.550127 5.202494 2.445915 4.840947 1.392616 2.772946 0.000000 4.537751 8.060752 4.812269 4.132442 2.360393 4.403876 4.805185 4.464784 3.831874 5.116959 4.691208 4.517993 2.443226 5.154225 2.771843 1.386241 2.416763 0.000000 3.988479 6.724376 5.112226 5.008366 1.381791 4.947082 5.632849 4.944993 4.352654 5.577699 5.122010 5.334580 2.816017 5.372560 2.398282 2.395889 1.391507 1.392622 0.000000 4.232400 10.153476 4.550295 4.093681 5.533321 1.344811 2.210615 1.325953 3.372378 5.697009 2.511926 5.393998 3.215795 6.549506 3.586260 3.536207 4.224453 4.178161 4.487868 0.000000 6.086436 11.760109 5.565986 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0.000000 6.156754 2.729464 8.223340 8.900373 3.680886 8.990226 9.898015 8.975579 8.051937 8.534339 8.874300 8.805072 6.641164 7.630188 5.593190 6.627015 4.364888 5.650346 4.403279 8.399815 9.840383 2.402797 2.799940 1.391985 2.432036 0.000000 6.628493 1.766916 9.000636 9.686872 4.145120 9.363825 10.304753 9.109586 8.745972 9.484090 9.374977 9.756873 7.321576 8.696618 6.186588 7.333639 4.905391 6.313705 4.991123 8.601745 10.113723 2.748871 2.399026 2.398736 1.390793 1.392453 0.000000 4.889704 11.835912 2.046411 2.962002 7.964561 5.326468 5.809431 7.372828 3.082031 1.091357 4.052606 2.184130 4.157107 2.159886 4.876546 4.983160 6.100277 6.181955 6.655397 6.383491 7.002702 8.638387 9.681614 8.540914 10.562806 9.520310 10.470810 0.000000 4.362395 11.917295 2.651515 2.542492 7.490773 2.082131 2.648770 4.248799 2.149495 3.681573 1.088414 3.684748 3.475039 5.016560 4.303050 4.329031 5.598270 5.612997 6.145871 3.317993 3.862854 8.339004 8.976393 8.835464 10.027686 9.896212 10.431724 3.867316 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11.427637 4.964931 2.492147 4.302193 0.000000 C19H17Cl2N3O3 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 0 389.12759999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;8;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5405,-1.064,2.2024;-7.2098,-.4525,.8722;3.088,-1.9849,.8165;3.9373,-.7743,-.8743;-2.0768,1.0373,-1.6544;3.5149,1.6729,.8473;4.385,2.2456,-.0319;2.6677,3.6495,.4138;3.0514,-.6956,.229;3.341,-2.9579,-.2373;3.6341,.286,1.2613;3.7376,-2.0826,-1.4414;1.6402,-.2888,-.2284;2.1239,-3.8301,-.4798;.4916,-.4077,.5602;1.4791,.3121,-1.4839;-.7621,.0098,.1207;.2457,.7385,-1.9515;-.8781,.5755,-1.1453;2.4969,2.5188,1.0849;3.8352,3.426,-.253;-3.2662,.6627,-1.0243;-3.9787,1.6274,-.3244;-3.7409,-.6384,-1.1567;-5.1986,1.2879,.259;-4.9554,-.985,-.5715;-5.6675,-.0151,.1293;4.1854,-3.5588,.1048;4.6848,.0461,1.4132;3.0996,.1705,2.2017;4.672,-2.3884,-1.9083;2.9418,-2.0515,-2.192;1.2661,-3.219,-.7714;1.8694,-4.3944,.4201;2.3362,-4.5412,-1.2838;2.3515,.4394,-2.1103;-1.6256,-.099,.7616;.1438,1.1926,-2.9291;1.6793,2.2752,1.7446;4.2926,4.1511,-.9078;-3.5829,2.6315,-.2366;-3.1634,-1.371,-1.7071;-5.7676,2.0277,.8069;-5.3402,-1.9923,-.6647; 0.2978143 0.0843028 0.0756222 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= 1222 RedAO= T EigKep= 1.09D-06 NBF= 1222 NBsUse= 1217 1.00D-06 EigRej= 7.91D-07 NBFU= 1217 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= 1346 1346 1346 1346 1346 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97197207379 -2045.05484082477 -0.082868750977 -2045.05477625674 0.000064568031 -2045.05536889479 -0.000592638056 -2045.05542084760 -0.000051952807 -2045.05542741240 -0.000006564805 -2045.05542796630 -0.000000553900 -2045.05542800520 -0.000000038892 -2045.05542801241 -0.000000007216 -2045.05542801251 -0.000000000101 -2045.05542801225 0.000000000263 -2045.05542801219 0.000000000061 -2045.05542801 12 2.037760858296e+03 -1.033138667213e+04 3.486943250929e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827289734 LenY= 2825372894 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.26211 1.26838 1.27157 1.27398 1.27545 1.28018 1.28107 1.28633 1.28932 1.29474 1.29842 1.30173 1.30305 1.30682 1.31266 1.31409 1.31740 1.31865 1.32625 1.33082 1.33206 1.33461 1.34161 1.34717 1.34876 1.35396 1.35795 1.36096 1.36490 1.36947 1.37195 1.37373 1.37828 1.38374 1.38781 1.39136 1.39479 1.40032 1.40238 1.40356 1.41452 1.42177 1.42996 1.43614 1.43733 1.43823 1.44084 1.44650 1.45113 1.45250 1.46133 1.46572 1.47139 1.47306 1.47881 1.48112 1.49071 1.49242 1.49608 1.50115 1.50302 1.51375 1.51876 1.52465 1.52950 1.53213 1.54184 1.54516 1.54667 1.55430 1.56315 1.56813 1.57132 1.57502 1.58549 1.58758 1.59057 1.59587 1.60142 1.60679 1.61829 1.62163 1.62651 1.63705 1.64112 1.64528 1.65039 1.65938 1.66319 1.66970 1.67043 1.67834 1.68375 1.69575 1.70430 1.70673 1.71190 1.72321 1.72623 1.73513 1.73623 1.73797 1.74665 1.75900 1.76131 1.76935 1.77474 1.78900 1.79103 1.79698 1.81133 1.81346 1.81770 1.82479 1.83278 1.84578 1.86196 1.86866 1.87096 1.87982 1.88417 1.89052 1.90923 1.91519 1.92187 1.92987 1.94103 1.94777 1.95114 1.96186 1.97407 1.97604 1.98323 1.99143 1.99315 1.99948 2.01340 2.01687 2.02389 2.02918 2.03459 2.03786 2.05655 2.06392 2.06660 2.07142 2.07704 2.08228 2.09566 2.09907 2.10057 2.10650 2.11570 2.11758 2.12879 2.12966 2.13439 2.14125 2.14790 2.16128 2.17063 2.17519 2.18126 2.18939 2.19535 2.19732 2.20177 2.20263 2.21027 2.22170 2.22635 2.23918 2.24449 2.26030 2.26433 2.27229 2.27734 2.28586 2.29257 2.29661 2.31198 2.32184 2.33323 2.34237 2.34950 2.35951 2.36220 2.36731 2.37750 2.38050 2.38975 2.39652 2.40581 2.41007 2.41279 2.42243 2.42952 2.43913 2.45112 2.45442 2.46869 2.47821 2.48833 2.49706 2.50994 2.52073 2.52229 2.52958 2.53642 2.55091 2.55932 2.57211 2.57751 2.60376 2.61201 2.62398 2.62842 2.63687 2.64701 2.65239 2.67123 2.67972 2.68280 2.70677 2.70928 2.72975 2.73563 2.74679 2.75872 2.77806 2.78337 2.79073 2.79472 2.79881 2.80724 2.81170 2.81612 2.82276 2.82873 2.83522 2.84974 2.85444 2.85691 2.86387 2.86723 2.87517 2.87617 2.88143 2.88645 2.89115 2.89764 2.89852 2.91194 2.92033 2.92301 2.92900 2.93457 2.93521 2.94052 2.95208 2.95904 2.96301 2.97089 2.97536 2.98125 2.98721 2.99352 3.00066 3.00659 3.01570 3.01862 3.02644 3.03377 3.04194 3.05093 3.06192 3.06384 3.06911 3.07595 3.08574 3.09105 3.09641 3.10458 3.11015 3.12378 3.13372 3.14014 3.14449 3.15212 3.15435 3.16064 3.17367 3.18579 3.19247 3.19413 3.20286 3.20921 3.21591 3.22022 3.22728 3.23946 3.24034 3.24759 3.25526 3.25845 3.26507 3.27189 3.27919 3.28220 3.28735 3.28931 3.29297 3.31004 3.31632 3.32118 3.32194 3.32599 3.33674 3.34140 3.35034 3.35480 3.37130 3.37595 3.38011 3.38953 3.39348 3.39616 3.40498 3.41341 3.41540 3.42379 3.42558 3.43049 3.43436 3.43949 3.44817 3.45403 3.45525 3.46618 3.46887 3.48922 3.49282 3.49738 3.51592 3.52431 3.53632 3.53844 3.54604 3.54775 3.56331 3.57469 3.57628 3.57824 3.58666 3.59328 3.60764 3.61422 3.62755 3.63706 3.64118 3.65577 3.65681 3.67227 3.67952 3.68805 3.69595 3.69823 3.70758 3.71870 3.72197 3.72565 3.73726 3.74918 3.76291 3.76824 3.77468 3.78705 3.79937 3.80689 3.81829 3.82639 3.84049 3.85028 3.85140 3.87534 3.88282 3.89306 3.89961 3.91189 3.91759 3.92101 3.93491 3.93796 3.95022 3.95738 3.97312 3.98851 3.99528 3.99756 4.00924 4.02427 4.04167 4.04550 4.06370 4.07435 4.08067 4.09477 4.10423 4.10831 4.12223 4.13151 4.13987 4.15696 4.16225 4.17500 4.18285 4.19072 4.19936 4.20578 4.21355 4.22760 4.23116 4.24595 4.25121 4.26374 4.26818 4.27097 4.29017 4.29723 4.30899 4.31376 4.31997 4.32602 4.33112 4.33990 4.34410 4.35209 4.35499 4.35642 4.36641 4.37546 4.38145 4.38817 4.39582 4.40527 4.41235 4.41850 4.42542 4.43549 4.43759 4.44974 4.45270 4.46991 4.48392 4.49210 4.49794 4.50408 4.51281 4.52356 4.53066 4.53775 4.54664 4.55748 4.56279 4.56332 4.57204 4.58291 4.59957 4.60196 4.60515 4.61000 4.62256 4.63620 4.64786 4.64962 4.65314 4.67293 4.68353 4.68833 4.70094 4.71357 4.71918 4.75547 4.76648 4.77427 4.79409 4.79815 4.81792 4.83670 4.84640 4.86700 4.88843 4.91533 4.94379 4.95117 4.96309 4.96631 4.97504 4.99159 5.00894 5.02839 5.06153 5.09629 5.11690 5.12521 5.14732 5.15297 5.19397 5.22973 5.23454 5.23793 5.25672 5.26495 5.28022 5.28822 5.31762 5.32844 5.33169 5.36456 5.37596 5.38653 5.40568 5.41497 5.42386 5.43196 5.45719 5.47845 5.49720 5.51197 5.53093 5.53841 5.55443 5.57655 5.60666 5.61271 5.64034 5.65458 5.70371 5.71517 5.73371 5.75515 5.77048 5.77920 5.79385 5.80755 5.81697 5.82636 5.83144 5.84179 5.86249 5.87460 5.88367 5.89283 5.90596 5.93225 5.94971 5.95930 5.97512 5.99046 6.00805 6.06549 6.07624 6.08677 6.12985 6.16931 6.17408 6.21219 6.22925 6.28483 6.41406 6.43069 6.45432 6.47980 6.56066 6.62995 6.65217 6.67484 6.71923 6.74534 6.80942 7.07828 7.11167 7.12199 7.13215 7.15931 7.17582 7.18318 7.19207 7.20504 7.21988 7.24251 7.25641 7.27056 7.27534 7.29078 7.29406 7.29597 7.32154 7.32661 7.33012 7.34450 7.35015 7.36161 7.37006 7.37924 7.39470 7.40371 7.42389 7.42558 7.43817 7.45873 7.47443 7.48144 7.49374 7.52331 7.53351 7.55365 7.56263 7.56834 7.58935 7.60353 7.61068 7.63341 7.64017 7.64311 7.66251 7.69241 7.69903 7.72981 7.73659 7.80423 7.81151 7.84620 7.84890 7.86464 7.86793 7.87368 7.88317 7.88919 7.92796 7.93117 7.95529 7.97832 7.98548 7.99945 8.00551 8.01330 8.02807 8.06972 8.10933 8.12234 8.13620 8.14696 8.18772 8.20258 8.25260 8.27322 8.28001 8.28921 8.31602 8.34236 8.41607 8.43176 8.43598 8.45568 8.47307 8.53323 8.57125 8.66609 8.70912 8.71804 8.76920 8.87007 9.37028 9.37874 10.02041 10.14643 10.19668 10.44587 10.49333 10.53555 10.55825 10.58092 10.66950 10.71134 10.78970 10.90858 10.97777 11.08612 11.28311 11.48771 12.28492 14.45511 14.50142 14.50606 14.52496 14.54561 14.59442 14.61381 14.62776 14.69202 14.87849 14.97716 15.02814 15.04050 15.11370 15.31062 23.89165 24.15788 24.28960 24.39655 24.44350 24.51131 24.53215 24.93263 24.94570 24.96998 24.99118 25.00019 25.15074 25.34746 25.38237 25.39956 25.42721 25.79181 25.80587 26.03070 26.31833 27.05946 27.18638 28.08412 28.55568 36.18782 36.21752 36.32430 50.29715 50.30984 50.37085 216.03105 216.18586 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 Cl Cl O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -1.123106 -0.331089 -0.823456 -0.909128 -0.791584 -0.209800 -0.744140 -0.920638 2.251717 0.271497 -0.431160 -0.013659 0.823145 -0.603842 0.361493 -0.322451 -0.275942 -0.563411 0.304619 0.311349 0.523940 0.424905 -0.273691 0.141639 -0.649271 -0.732927 1.281836 0.131452 0.180684 0.193859 0.156154 0.165810 0.185225 0.161857 0.163222 0.184086 0.195133 0.162207 0.251807 0.201222 0.172828 0.174928 0.170696 0.171986 -0.00000 -0.6317 -4.8812 -1.6409 5.1883 -191.9080 -170.1768 -166.1136 -18.9213 -1.0506 9.8097 -15.8418 5.8893 9.9526 -18.9213 -1.0506 9.8097 92.0639 -109.5280 2.8165 -9.2159 -50.7699 -8.8420 39.1461 -1.0978 -31.0607 -5.2863 -15267.0095 -3444.2131 -1390.0187 -421.7445 62.2758 -259.4729 -46.3995 -36.8306 0.4875 -2578.8626 -2517.3009 -771.1568 116.6858 -137.7810 9.1870 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES21 PAULAPLA 2021-07-06T00:00:00.000 0 Single Point difenoconazole_RRCONF49 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.055428 RMSD=5.057e-09 Dipole=0.1985446,-2.0276424,-0.125857 Quadrupole=-4.8526601,1.3972682,3.4553919,-16.5793526,1.4813749,7.8886125 PG=C01 [X(C19H17Cl2N3O3)] 0 0.7174330466 -0.3448898506 2.3841226554 0 -6.9267231239 -1.8083219103 1.1051973446 0 3.4530033435 -1.0063905097 1.2274762758 0 4.0798438962 -0.1108470185 -0.7348810195 0 -2.1517494677 0.076956185 -1.8267291468 0 3.0731630767 2.5399195282 0.3097151539 0 3.8293294138 3.0461173975 -0.705100973 0 1.8328581389 4.1050650601 -0.5984713351 0 3.1584340438 0.0500409941 0.3296996067 0 3.9496827353 -2.1358101528 0.4534434777 0 3.475747242 1.3654099908 1.0630555922 0 4.1900621386 -1.5313327416 -0.9430030144 0 1.7101941509 0.0070197654 -0.186832961 0 2.960922936 -3.285981273 0.4686314627 0 0.5869101756 -0.1560383261 0.6299151706 0 1.468097817 0.2175698367 -1.5508558351 0 -0.7107457588 -0.1498695724 0.124512766 0 0.1893939499 0.2294469546 -2.0860555456 0 -0.9006996849 0.0347979857 -1.2415424346 0 1.8875877548 3.1737708058 0.343784809 0 3.0445398139 3.9808042793 -1.2099903899 0 -3.2533964227 -0.3762020127 -1.0966255602 0 -4.1836235705 0.5543807144 -0.6527880373 0 -3.4288370668 -1.7394047431 -0.8807685404 0 -5.3209213928 0.1156674777 0.0237425482 0 -4.5594183784 -2.1831456042 -0.2006925418 0 -5.4903422629 -1.2473073025 0.2426059096 0 4.8914484312 -2.429199534 0.9204119483 0 4.5472430929 1.4087071346 1.2492457541 0 2.9453368296 1.3789967913 2.0126996098 0 5.1850467577 -1.733258439 -1.3354335774 0 3.4344517578 -1.8678770102 -1.6594623707 0 2.0019547424 -2.9730359569 0.0481492385 0 2.8025007105 -3.6439666325 1.4883187686 0 3.3518967339 -4.1140243456 -0.1303783288 0 2.3142516586 0.3692876202 -2.2071598081 0 -1.5526786621 -0.2784817034 0.7899135964 0 0.0269135586 0.3855836227 -3.1450901 0 1.1190583917 2.9331209771 1.0609808075 0 3.3569091687 4.5971595238 -2.0384608056 0 -4.0190146704 1.6091822115 -0.8339405689 0 -2.6862501224 -2.4428817999 -1.2367687724 0 -6.0567094317 0.8272235604 0.3753946318 0 -4.712374061 -3.2399550808 -0.0242117107