Gaussian 16 GINC-HAMILTON05 ALCAMI Optimization Cyfluthrin CONF22 water EM64L-G16RevC.01 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 112 112 762 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C22H18Cl2FNO3)] C1[X(C22H18Cl2FNO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 416.1447031999997 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1869,-.6726,-1.6256;-4.234,-1.1948,.3361;3.2485,-3.0812,.6328;1.1356,2.6993,-.1622;1.3247,2.4666,2.0483;1.3239,-2.2936,-1.1;3.1498,3.05,-2.7548;-1.7859,3.4312,.2569;-1.668,1.9539,.0301;-.8423,2.6268,1.1241;-2.9915,3.9851,.9795;-1.2852,4.3598,-.8242;-2.7012,.9955,.4343;.6267,2.6043,1.0734;-2.9867,-.1358,-.1996;2.5143,2.3824,-.3104;2.7584,.9094,-.093;2.8467,2.7651,-1.6829;1.9343,-.0184,-.7224;3.753,.4856,.7733;2.1072,-1.3654,-.4753;3.9393,-.868,1.0156;3.1087,-1.775,.3966;.3144,-2.8867,-.3774;-.1591,-2.3765,.8232;-.2448,-4.0276,-.9364;-1.2058,-3.0263,1.4644;-1.2896,-4.6625,-.2833;-1.7746,-4.1679,.9207;-1.1075,1.684,-.8569;-1.196,2.4659,2.1358;-2.77,4.9829,1.361;-3.8377,4.0714,.2962;-3.303,3.3758,1.8269;-2.1292,4.6764,-1.439;-.8411,5.2573,-.3911;-.5566,3.9033,-1.4888;-3.2768,1.2148,1.3258;3.141,2.9793,.3597;1.1474,.2923,-1.4002;4.3865,1.2086,1.2699;4.7109,-1.2121,1.6913;.2589,-1.479,1.2606;.135,-4.4123,-1.8745;-1.5781,-2.6263,2.3982;-1.7231,-5.5529,-.7193;-2.5887,-4.6673,1.4284; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6488619/Gau-2911353.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6488619/" chk=opt-b3lyp-pople.chk #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 Cyfluthrin CONF22 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 4 4 5 6 6 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 16 16 16 17 17 19 19 20 20 21 22 22 24 24 25 25 26 26 27 27 28 28 29 15 15 23 14 16 14 21 24 18 9 10 11 12 10 13 30 14 31 32 33 34 35 36 37 15 38 17 18 39 19 20 21 40 22 41 23 23 42 25 26 27 43 28 44 29 45 29 46 47 1.7209 1.7217 1.3347 1.3396 1.4224 1.2069 1.3658 1.3758 1.1498 1.4992 1.5131 1.5107 1.5106 1.5269 1.4661 1.0834 1.47 1.0838 1.091 1.091 1.0893 1.0912 1.091 1.0867 1.3278 1.0836 1.5088 1.4632 1.0946 1.3914 1.3854 1.3804 1.0841 1.3876 1.082 1.3895 1.3769 1.0818 1.3878 1.3881 1.3888 1.0824 1.3861 1.0827 1.3866 1.082 1.389 1.0821 1.0816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 21 9 9 10 10 11 8 8 10 10 13 8 8 9 9 14 8 8 8 32 32 33 8 8 8 35 35 36 9 9 15 4 4 5 1 1 2 4 4 4 17 17 18 16 16 19 17 17 21 17 17 22 6 6 19 20 20 23 3 3 21 6 6 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28 4 6 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 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 28 28 28 29 29 29 16 24 11 12 11 12 12 13 30 13 30 30 14 31 14 31 31 32 33 34 33 34 34 35 36 37 36 37 37 15 38 38 5 10 10 2 13 13 17 18 39 18 39 39 19 20 20 21 40 40 22 41 41 19 23 23 23 42 42 21 22 22 25 26 26 27 43 43 28 44 44 29 45 45 29 46 46 28 47 47 116.646 118.2637 119.7654 118.1246 114.7391 122.0207 112.4214 123.1613 114.2099 118.1417 114.6237 115.3025 127.7049 114.2278 120.5938 115.2717 110.8584 109.9174 110.3875 113.2806 107.7089 107.3131 108.0331 108.9769 110.8849 113.6823 107.4503 107.2113 108.3925 125.2294 117.9615 116.8065 122.2396 114.2239 123.4906 113.7444 124.155 122.0924 111.0631 105.0515 111.6977 110.7151 110.5819 107.5455 119.3381 120.3242 120.2691 119.7047 121.443 118.8498 120.2654 120.1949 119.5389 120.6264 120.0039 119.3552 118.8833 121.0066 120.1018 118.3596 120.1244 121.5149 123.1114 116.0002 120.8681 118.9849 121.5084 119.5006 119.365 119.9757 120.6593 120.8871 119.0006 120.1118 120.5689 119.278 120.1526 119.3259 120.3196 120.3544 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A81 A82 7 7 18 18 16 16 1 1 -1 -2 181.3569 estimate D2E/DX2|estimate D2E/DX2 178.0751 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 16 16 14 14 14 24 24 21 21 11 11 12 12 11 11 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 13 13 30 30 8 8 10 10 30 30 8 8 9 9 31 31 9 9 38 38 4 4 18 18 39 39 16 16 20 20 16 16 19 19 17 17 40 40 17 17 41 41 6 6 19 19 20 20 42 42 6 6 26 26 6 6 25 25 24 24 43 43 24 24 44 44 25 25 45 45 26 26 46 46 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 14 14 16 16 16 21 21 24 24 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 5 10 17 18 39 19 23 25 26 13 30 13 30 14 31 14 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 14 31 14 31 15 38 15 38 15 38 4 5 4 5 4 5 1 2 1 2 19 20 19 20 19 20 21 40 21 40 22 41 22 41 6 23 6 23 23 42 23 42 3 22 3 22 3 21 3 21 27 43 27 43 28 44 28 44 29 45 29 45 29 46 29 46 28 47 28 47 27 47 27 47 11.4128 -166.2035 68.7868 -171.4723 -55.1782 -103.8581 77.5362 16.1871 -165.4444 2.3561 150.9586 -141.1477 7.4548 -141.6572 5.6279 -0.0774 147.2077 160.4343 -80.8922 40.4022 91.1146 -150.2119 -28.9175 -54.1375 64.536 -174.1696 97.4526 -144.4726 -22.0525 169.0353 -72.8899 49.5301 -48.5938 69.4811 -168.0989 127.6516 -9.7861 -13.457 -150.8948 147.9031 -32.7089 -141.2426 38.1453 -0.39 178.9979 -36.4544 145.9632 36.2628 -141.3196 175.377 -2.2054 -0.2949 -179.1872 -179.6893 1.4184 47.0322 -129.9623 -69.2734 113.7322 171.63 -5.3644 -176.6927 2.7211 0.3034 179.7173 177.2685 -2.405 0.3022 -179.3713 -178.888 -0.2734 1.6829 -179.7024 -0.9239 -179.8802 178.7517 -0.2045 -2.1196 178.2554 179.2569 -0.368 -178.6544 0.964 0.3115 179.93 178.3565 -0.7378 0.0649 -179.0294 -178.4186 1.5049 -0.0107 179.9128 0.0189 -179.7308 179.1317 -0.618 -0.1283 -179.8777 179.9488 0.1993 -0.1551 179.9254 179.5919 -0.3276 0.2101 -179.8704 179.9574 -0.1231 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 791 A 762 A 1222 791 3161.4349471308 47 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= 762 RedAO= T EigKep= 1.07D-06 NBF= 762 NBsUse= 760 1.00D-06 EigRej= 8.56D-07 NBFU= 760 Berny optimization. local minimum Step number 52 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00219 0.00290 0.00366 0.00429 0.00620 0.00837 0.01379 0.01675 0.01908 0.02011 0.02155 0.02161 0.02180 0.02203 0.02237 0.02246 0.02252 0.02266 0.02276 0.02285 0.02292 0.02315 0.02332 0.02342 0.02412 0.02508 0.02626 0.02732 0.03095 0.03169 0.03902 0.04406 0.04799 0.04934 0.05323 0.05532 0.05619 0.05980 0.06045 0.06497 0.06710 0.08509 0.08729 0.09804 0.10004 0.10598 0.12956 0.13399 0.13938 0.14830 0.15416 0.15806 0.15930 0.15959 0.15988 0.16000 0.16005 0.16020 0.16049 0.16101 0.16234 0.16313 0.16409 0.16790 0.17799 0.19016 0.19409 0.20862 0.21503 0.22003 0.22029 0.22569 0.23634 0.23793 0.24155 0.24253 0.24667 0.25244 0.25367 0.25481 0.27030 0.27366 0.27988 0.28803 0.29856 0.30885 0.31302 0.31483 0.33251 0.33912 0.34032 0.34677 0.34694 0.34739 0.34830 0.34849 0.35214 0.35488 0.35522 0.35610 0.35676 0.35747 0.35754 0.35784 0.35787 0.35812 0.36086 0.36187 0.36706 0.37548 0.38193 0.38775 0.38864 0.40872 0.43323 0.43786 0.44395 0.45267 0.45927 0.47088 0.47723 0.47972 0.48212 0.48770 0.49674 0.50603 0.52909 0.56692 0.57426 0.58831 0.65655 0.67226 1.04909 1.35309 7.33241 -3.46638061e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3.30230 3.31123 2.55947 2.56326 2.73038 2.30061 2.61393 2.63997 2.18024 2.85621 2.89411 2.86935 2.86688 2.91303 2.77752 2.04522 2.78188 2.04577 2.06692 2.06776 2.06114 2.06755 2.06806 2.05637 2.51705 2.04815 2.86753 2.77264 2.06411 2.63623 2.63377 2.62066 2.04735 2.63281 2.04705 2.63265 2.61418 2.04608 2.63144 2.63278 2.63729 2.04461 2.63017 2.04762 2.63192 2.04825 2.63832 2.04877 2.04654 2.03622 2.06782 2.09515 2.05583 2.01022 2.11619 1.96647 2.14393 1.99258 2.07700 1.98082 2.01739 2.20007 2.00432 2.10578 2.02808 1.93928 1.91229 1.91792 1.97352 1.88501 1.88209 1.89067 1.90053 1.92447 1.97066 1.88282 1.88939 1.89372 2.18845 2.06008 2.03454 2.13337 1.98322 2.16634 1.98479 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-0.00002 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00004 0.00001 -0.00000 0.00003 -0.00006 0.00002 0.00004 -0.00000 -0.00004 0.00004 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00002 0.00007 -0.00002 -0.00002 -0.00003 0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00003 -0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00014 0.00000 -0.00009 -0.00008 0.00005 0.00012 0.00009 -0.00005 0.00000 -0.00008 0.00000 0.00003 -0.00002 -0.00006 -0.00010 0.00014 0.00015 0.00011 0.00012 -0.00010 -0.00010 -0.00007 -0.00012 -0.00013 -0.00009 -0.00005 -0.00006 -0.00002 0.00032 0.00034 0.00035 0.00027 0.00029 0.00030 0.00024 0.00026 0.00026 -0.00002 -0.00002 -0.00010 -0.00010 0.00009 0.00011 0.00006 0.00008 0.00014 0.00016 0.00001 0.00002 0.00010 0.00011 0.00004 0.00006 0.00007 0.00005 0.00005 0.00003 -0.00017 -0.00010 -0.00020 -0.00014 -0.00021 -0.00015 0.00002 0.00002 -0.00005 -0.00004 -0.00004 -0.00006 0.00003 0.00001 0.00008 0.00003 0.00008 0.00003 -0.00001 -0.00003 0.00002 -0.00000 -0.00004 -0.00005 0.00001 -0.00001 -0.00002 -0.00001 -0.00000 0.00002 0.00010 0.00005 0.00002 -0.00003 -0.00009 -0.00007 -0.00002 0.00001 -0.00000 -0.00003 0.00005 0.00003 -0.00000 -0.00001 -0.00003 -0.00003 -0.00001 0.00001 0.00001 0.00004 0.00002 -0.00001 0.00002 -0.00001 3.30233 3.31123 2.55948 2.56329 2.73039 2.30060 2.61393 2.63997 2.18024 2.85624 2.89407 2.86933 2.86691 2.91303 2.77751 2.04521 2.78184 2.04577 2.06693 2.06777 2.06114 2.06755 2.06806 2.05637 2.51706 2.04814 2.86755 2.77262 2.06409 2.63624 2.63379 2.62066 2.04735 2.63282 2.04706 2.63265 2.61419 2.04608 2.63144 2.63277 2.63730 2.04461 2.63018 2.04762 2.63194 2.04826 2.63832 2.04877 2.04654 2.03618 2.06783 2.09520 2.05578 2.01023 2.11611 1.96651 2.14390 1.99257 2.07701 1.98084 2.01741 2.20014 2.00421 2.10586 2.02796 1.93932 1.91225 1.91797 1.97350 1.88500 1.88210 1.89068 1.90053 1.92447 1.97062 1.88283 1.88939 1.89374 2.18839 2.06010 2.03458 2.13337 1.98318 2.16638 1.98479 2.17088 2.12737 1.93685 1.83400 1.92517 1.95194 1.92797 1.88530 2.08093 2.09912 2.10276 2.08906 2.11789 2.07573 2.09529 2.09666 2.09117 2.11763 2.08536 2.07962 2.07258 2.12386 2.08656 2.07015 2.08625 2.12676 2.15333 2.01398 2.11588 2.07330 2.11131 2.09852 2.08075 2.08329 2.11913 2.10864 2.07693 2.09756 2.10257 2.08294 2.09766 2.08522 2.09856 2.09933 3.15906 3.11440 0.11731 -3.00082 1.33982 -2.83054 -0.80269 -1.41891 1.75926 0.01603 -3.12628 0.05729 2.64978 -2.45453 0.13796 -2.45889 0.08736 0.01199 2.55824 2.79029 -1.42441 0.69045 1.57654 -2.63817 -0.52330 -0.95135 1.11713 -3.05119 1.61899 -2.60158 -0.48008 2.85992 -1.36064 0.76086 -0.93722 1.12540 -3.03629 2.27587 -0.15557 -0.18876 -2.62020 2.52288 -0.60196 -2.51352 0.64483 -0.06250 3.09584 -0.72673 2.43885 0.52817 -2.58944 2.99194 -0.12568 0.02750 -3.09529 -3.13063 0.02977 0.73299 -2.37925 -1.30882 1.86212 2.87388 -0.23836 -3.09123 0.01583 0.02095 3.12801 3.10868 -0.02043 -0.00320 -3.13230 -3.12444 -0.01931 0.05085 -3.12720 -0.01573 -3.13611 3.11341 -0.00697 -0.04387 3.10594 3.13350 0.00012 -3.11587 0.01744 0.00497 3.13828 3.13632 0.00658 -0.00451 -3.13425 -3.13988 -0.00161 0.00101 3.13928 0.00562 -3.12508 3.13545 0.00475 0.00147 3.13805 -3.13672 -0.00014 -0.00323 -3.13164 3.12734 -0.00107 -0.00038 3.12803 -3.13691 -0.00850 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000009 0.000786 0.000170 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.637450e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 4 4 5 6 6 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 16 16 16 17 17 19 19 20 20 21 22 22 24 24 25 25 26 26 27 27 28 28 29 15 15 23 14 16 14 21 24 18 9 10 11 12 10 13 30 14 31 32 33 34 35 36 37 15 38 17 18 39 19 20 21 40 22 41 23 23 42 25 26 27 43 28 44 29 45 29 46 47 1.7475 1.7522 1.3544 1.3564 1.4449 1.2174 1.3832 1.397 1.1537 1.5114 1.5315 1.5184 1.5171 1.5415 1.4698 1.0823 1.4721 1.0826 1.0938 1.0942 1.0907 1.0941 1.0944 1.0882 1.332 1.0838 1.5174 1.4672 1.0923 1.395 1.3937 1.3868 1.0834 1.3932 1.0833 1.3931 1.3834 1.0827 1.3925 1.3932 1.3956 1.082 1.3918 1.0836 1.3928 1.0839 1.3961 1.0842 1.083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 21 9 9 10 10 11 8 8 10 10 13 8 8 9 9 14 8 8 8 32 32 33 8 8 8 35 35 36 9 9 15 4 4 5 1 1 2 4 4 4 17 17 18 16 16 19 17 17 21 17 17 22 6 6 19 20 20 23 3 3 21 6 6 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28 4 6 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 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 28 28 28 29 29 29 16 24 11 12 11 12 12 13 30 13 30 30 14 31 14 31 31 32 33 34 33 34 34 35 36 37 36 37 37 15 38 38 5 10 10 2 13 13 17 18 39 18 39 39 19 20 20 21 40 40 22 41 41 19 23 23 23 42 42 21 22 22 25 26 26 27 43 43 28 44 44 29 45 45 29 46 46 28 47 47 116.6667 118.4771 120.0431 117.7905 115.1771 121.2488 112.6705 122.8381 114.1666 119.0033 113.4924 115.588 126.0547 114.839 120.6522 116.2001 111.1127 109.566 109.8889 113.0741 108.0032 107.8359 108.3274 108.8925 110.264 112.9104 107.8775 108.2543 108.5021 125.389 118.0338 116.5707 122.2331 113.6302 124.1219 113.7198 124.3831 121.8893 110.9743 105.0805 110.3051 111.834 110.4656 108.021 119.2304 120.2688 120.4793 119.6931 121.3465 118.9314 120.0525 120.1296 119.8141 121.3296 119.4827 119.1551 118.7495 121.6889 119.5506 118.6107 119.5343 121.8533 123.3773 115.3928 121.2299 118.7918 120.9694 120.2352 119.2189 119.3638 121.417 120.8164 118.9986 120.1821 120.4681 119.3443 120.187 119.4742 120.2393 120.2822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A81 7 18 16 1 -1 181.009 -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 16 16 14 14 14 24 24 21 21 11 11 12 12 11 11 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 13 13 30 30 8 8 10 10 30 30 8 8 9 9 31 31 9 9 38 38 4 4 18 18 39 39 16 16 20 20 16 16 19 19 17 17 40 40 17 17 41 41 6 6 19 19 20 20 42 42 6 6 26 26 6 6 25 25 24 24 43 43 24 24 44 44 25 25 45 45 26 26 46 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 14 14 16 16 16 21 21 24 24 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 5 10 17 18 39 19 23 25 26 13 30 13 30 14 31 14 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 14 31 14 31 15 38 15 38 15 38 4 5 4 5 4 5 1 2 1 2 19 20 19 20 19 20 21 40 21 40 22 41 22 41 6 23 6 23 23 42 23 42 3 22 3 22 3 21 3 21 27 43 27 43 28 44 28 44 29 45 29 45 29 46 29 46 28 47 28 47 27 47 27 6.7267 -171.9296 76.7634 -162.1848 -45.996 -81.2948 100.7982 0.923 -179.1227 3.2811 151.8222 -140.6307 7.9105 -140.8922 4.9966 0.6808 146.5695 159.8777 -81.6068 39.5638 90.336 -151.1485 -29.9779 -54.5054 64.0101 -174.8194 92.7425 -149.079 -27.5264 163.8458 -77.9758 43.5769 -53.7126 64.4658 -173.9816 130.3984 -8.9128 -10.8094 -150.1207 144.5452 -34.4959 -144.0174 36.9415 -3.5894 177.3694 -41.6388 139.7342 30.2564 -148.3706 171.423 -7.204 1.5713 -177.35 -179.375 1.7037 42.0073 -136.315 -74.9782 106.6996 164.6737 -13.6485 -177.1158 0.9055 1.2028 179.2241 178.116 -1.1669 -0.1851 -179.468 -179.0218 -1.1081 2.909 -179.1773 -0.901 -179.6843 178.3842 -0.3991 -2.5114 177.96 179.5358 0.0072 -178.5249 0.9994 0.2849 179.8093 179.6919 0.3742 -0.2598 -179.5775 -179.8964 -0.0887 0.0589 179.8667 0.3223 -179.0523 179.6452 0.2706 0.0845 179.7975 -179.7192 -0.0062 -0.1842 -179.4309 179.183 -0.0636 -0.0224 179.2238 -179.733 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0610686085 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416.1447031999997 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0.1601022 0.1447780 0.0892013 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= 783 782 782 782 783 MxSgAt= 47 MxSgA2= 47. 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= 762 RedAO= T EigKep= 1.02D-06 NBF= 762 NBsUse= 761 1.00D-06 EigRej= 6.68D-07 NBFU= 761 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= 778 778 778 778 778 MxSgAt= 47 MxSgA2= 47. 1 -9.54208228e-01 1.34610311e+00 -1.66701851e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 17 17 9 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006924162 -0.004549330 -0.012063951 -0.010812697 -0.009257948 0.005324331 0.001968150 -0.014463991 0.002788724 -0.008717238 0.004439330 -0.009894177 0.010815229 -0.001286937 0.014971199 0.002289413 -0.002516320 -0.012728766 0.002002725 0.002123803 -0.008557468 -0.003321591 0.005712164 -0.001718045 -0.002781764 -0.007020993 -0.006591816 0.005505926 0.000187848 0.007992415 -0.003677439 0.001597759 0.002903451 0.001433687 0.001678439 -0.003773040 0.000098075 0.003382925 0.003633014 -0.013141726 0.000917428 -0.001050648 0.002011086 0.006377592 0.002912125 0.011264775 0.000209704 -0.002883858 -0.000130530 -0.000504082 0.000569359 0.000024124 0.000471617 0.004625269 -0.002566666 0.001858889 -0.004124697 0.004198916 0.002814682 0.002103219 0.002739826 0.005630744 0.002858137 0.004109197 -0.000880696 0.003846210 0.000416913 0.009071521 -0.001285860 -0.006038482 -0.004291255 0.003476164 0.001166747 0.004918840 0.003239467 0.000804203 -0.002567098 -0.004203848 -0.001575578 0.001573424 0.004468893 -0.001937656 -0.004169313 -0.002227125 -0.003893560 -0.002099329 0.002669892 0.001146887 0.000466113 0.001255816 0.001367299 -0.000073193 -0.000276008 0.000945802 0.001975387 0.000374521 -0.001373681 -0.000010561 -0.001813717 -0.000079441 -0.001031612 0.000675300 -0.002054846 0.000391754 -0.000774053 0.000874783 0.001517444 0.001468258 0.002166593 -0.001733552 0.000648202 -0.000156734 -0.000088779 -0.000084449 -0.002119875 -0.000251489 0.000534760 -0.000218242 -0.000126961 0.000764992 0.000311313 0.000813906 0.000539509 0.000211437 -0.001337972 0.000300376 0.001122243 0.000250534 -0.001213770 0.001213588 0.000869310 -0.000652595 -0.000650894 0.000748874 0.001140104 -0.000643851 -0.001212527 -0.000711561 -0.001240608 -0.000526091 0.000545745 0.014971199 0.004322971 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2150.22447005134 -2150.22447458551 -0.000004534168 -2150.22447450703 0.000000078471 -2150.22447467058 -0.000000163541 -2150.22447467392 -0.000000003347 -2150.22447467587 -0.000000001949 -2150.22447467585 0.000000000016 -2150.22447467581 0.000000000040 -2150.22447467568 0.000000000133 -2150.22447467570 -0.000000000016 -2150.22447468 10 2.143017987044e+03 -1.132849193850e+04 3.898545292382e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414311438 LenY= 1413684966 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) PT714985.600S 2024-09-19T15:29:27.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl F O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.155549 0.250992 -0.154235 0.134879 -0.281329 -0.062795 -0.340668 0.525580 0.323838 -0.232336 -0.572095 -0.580518 -1.758291 -0.389558 0.657989 0.444403 0.580887 -0.421114 -0.262764 -0.313754 -0.063579 0.055399 0.078985 -0.470991 0.407425 -0.436009 -0.212083 -0.215402 -0.101009 0.201113 0.208613 0.168929 0.171246 0.155586 0.165303 0.170189 0.166651 0.199577 0.255598 0.194341 0.172497 0.182850 0.186004 0.162327 0.165142 0.166546 0.160094 -0.00000 -101.56966 -101.56908 -24.70744 -19.19224 -19.17756 -19.13236 -14.33779 -10.32600 -10.29299 -10.28670 -10.27625 -10.25505 -10.24471 -10.23759 -10.21005 -10.20913 -10.20178 -10.20020 -10.19955 -10.19695 -10.19625 -10.19481 -10.17800 -10.17792 -10.17666 -10.17544 -10.17020 -10.16022 -10.15784 -9.48441 -9.48368 -7.24920 -7.24853 -7.23901 -7.23882 -7.23827 -7.23809 -1.24558 -1.13390 -1.09245 -1.04493 -0.93718 -0.92202 -0.89588 -0.88931 -0.86119 -0.84128 -0.82090 -0.78228 -0.77275 -0.75837 -0.75438 -0.74102 -0.73174 -0.69252 -0.67214 -0.65715 -0.64254 -0.61721 -0.60724 -0.60136 -0.58450 -0.56631 -0.56316 -0.55275 -0.54450 -0.52862 -0.51164 -0.50600 -0.49891 -0.49174 -0.49106 -0.48584 -0.47582 -0.46977 -0.46297 -0.45556 -0.44477 -0.43994 -0.43803 -0.43297 -0.43013 -0.42459 -0.41933 -0.41383 -0.41047 -0.40413 -0.39986 -0.39389 -0.38947 -0.38384 -0.37966 -0.37678 -0.37565 -0.36726 -0.36643 -0.36130 -0.35079 -0.34700 -0.34440 -0.34009 -0.33638 -0.33343 -0.32956 -0.32028 -0.31089 -0.29031 -0.27534 -0.26552 -0.26212 -0.24397 -0.23823 -0.04519 -0.03744 -0.03369 -0.02099 -0.01499 -0.00788 -0.00708 -0.00279 0.00338 0.01024 0.01263 0.01458 0.01712 0.02103 0.02627 0.03053 0.03240 0.03546 0.04024 0.04274 0.04924 0.05092 0.05401 0.05529 0.06054 0.06355 0.06639 0.06946 0.07232 0.07881 0.08085 0.08384 0.08638 0.08771 0.09443 0.09587 0.09724 0.09920 0.10166 0.10555 0.10702 0.10906 0.11288 0.11544 0.11908 0.12064 0.12256 0.12570 0.12970 0.13137 0.13503 0.13892 0.14069 0.14270 0.14454 0.14626 0.14812 0.15026 0.15364 0.15568 0.15740 0.15996 0.16118 0.16631 0.16941 0.17162 0.17442 0.17715 0.17900 0.18086 0.18413 0.18754 0.18957 0.19188 0.19366 0.19618 0.19830 0.20266 0.20392 0.20544 0.20653 0.21035 0.21038 0.21299 0.21441 0.21547 0.21951 0.22180 0.22344 0.22646 0.22782 0.22976 0.23176 0.23355 0.23540 0.23717 0.23814 0.24191 0.24288 0.24556 0.24601 0.25088 0.25152 0.25599 0.25691 0.25886 0.26069 0.26431 0.26637 0.26784 0.26958 0.27090 0.27409 0.27545 0.27607 0.28041 0.28204 0.28569 0.28839 0.28947 0.29216 0.29522 0.29635 0.29965 0.30053 0.30509 0.31117 0.31543 0.31638 0.31749 0.32049 0.32349 0.32506 0.32942 0.33320 0.33917 0.33978 0.34293 0.34704 0.35012 0.35395 0.35783 0.36053 0.36159 0.36556 0.36970 0.37170 0.37571 0.38036 0.38328 0.38747 0.38794 0.39427 0.39790 0.40332 0.40697 0.40799 0.41158 0.42069 0.42695 0.43270 0.43996 0.44517 0.44945 0.45991 0.46368 0.47395 0.47680 0.48306 0.48645 0.49434 0.49683 0.50580 0.51267 0.51447 0.51813 0.52660 0.53158 0.53426 0.53835 0.54371 0.54960 0.55754 0.56228 0.56500 0.57201 0.57363 0.57763 0.58455 0.58785 0.59262 0.59772 0.60134 0.60476 0.60900 0.61425 0.61851 0.62128 0.62500 0.62892 0.63749 0.64091 0.64619 0.65188 0.65404 0.66121 0.66743 0.67130 0.67649 0.67822 0.68142 0.68486 0.69191 0.69288 0.69496 0.69637 0.70311 0.70705 0.71254 0.71367 0.71661 0.72190 0.72544 0.72741 0.72925 0.73414 0.73868 0.73921 0.74535 0.74855 0.75409 0.75751 0.75984 0.76826 0.76891 0.77565 0.77893 0.78265 0.78487 0.79091 0.79316 0.79823 0.80789 0.81323 0.81729 0.82075 0.82764 0.82976 0.83810 0.84350 0.84589 0.84845 0.85409 0.85661 0.86655 0.86949 0.87389 0.87639 0.88407 0.89182 0.89693 0.90577 0.90636 0.91158 0.91598 0.92174 0.92850 0.93449 0.94540 0.94912 0.95233 0.95457 0.96107 0.96483 0.97268 0.98183 0.98979 0.99355 1.00605 1.01061 1.01118 1.01912 1.02310 1.02982 1.03536 1.03990 1.04333 1.05004 1.05378 1.06890 1.07098 1.07689 1.08419 1.08855 1.09291 1.09682 1.10786 1.11219 1.11701 1.12276 1.12965 1.13436 1.15166 1.15724 1.16441 1.17575 1.19315 1.19461 1.20150 1.21166 1.21845 1.23193 1.24546 1.25245 1.25601 1.27321 1.27816 1.28700 1.30028 1.31136 1.32044 1.32367 1.33431 1.34327 1.35668 1.36848 1.37640 1.38945 1.39698 1.39892 1.42512 1.42788 1.44207 1.44970 1.45661 1.46080 1.47356 1.47970 1.49065 1.49253 1.50262 1.50429 1.51086 1.51592 1.51999 1.52673 1.52849 1.53164 1.54193 1.55393 1.55595 1.57570 1.57711 1.58021 1.58686 1.59258 1.59561 1.59952 1.60797 1.61086 1.62266 1.62851 1.63213 1.63479 1.64517 1.64852 1.65222 1.66889 1.67049 1.67486 1.68049 1.69053 1.70029 1.70745 1.71481 1.71635 1.73090 1.73549 1.73871 1.74978 1.75407 1.76081 1.76456 1.76931 1.77220 1.79201 1.79639 1.80448 1.81556 1.81817 1.82790 1.83786 1.84148 1.84500 1.85086 1.86686 1.87187 1.88526 1.89675 1.90848 1.91786 1.92572 1.92940 1.93435 1.93662 1.94377 1.94920 1.96450 1.96725 1.97600 1.98060 1.98855 1.99379 1.99783 2.00739 2.01629 2.01874 2.02729 2.03132 2.04524 2.05050 2.05680 2.06568 2.07130 2.07594 2.08286 2.09792 2.10251 2.10697 2.11209 2.13263 2.14319 2.14664 2.15706 2.17114 2.18746 2.20270 2.20752 2.21912 2.23008 2.23552 2.24416 2.25745 2.28219 2.28332 2.30624 2.32257 2.32667 2.33829 2.33913 2.35087 2.35419 2.36223 2.38421 2.40589 2.41526 2.42035 2.42874 2.44732 2.45446 2.46388 2.47819 2.48758 2.49580 2.50258 2.51913 2.53605 2.53850 2.55155 2.56607 2.56959 2.57986 2.58869 2.60901 2.62403 2.63008 2.63826 2.64324 2.65402 2.65560 2.67360 2.69315 2.69631 2.71065 2.72731 2.72974 2.73472 2.73769 2.74339 2.75614 2.75987 2.76603 2.76873 2.77871 2.78147 2.79054 2.79259 2.80395 2.80972 2.81880 2.82365 2.82680 2.82932 2.84014 2.84393 2.85173 2.85853 2.87182 2.88522 2.88987 2.90015 2.90560 2.91135 2.92532 2.93802 2.94303 2.95393 2.95757 2.97115 2.97396 2.98163 2.99607 3.01204 3.02369 3.03867 3.05771 3.06629 3.07748 3.08256 3.09757 3.10468 3.10886 3.12096 3.12586 3.14571 3.14973 3.15903 3.17318 3.17987 3.19182 3.19753 3.21693 3.23264 3.24514 3.27020 3.30881 3.32492 3.34351 3.35781 3.37586 3.39657 3.39763 3.41021 3.42072 3.45651 3.46491 3.52755 3.55916 3.56529 3.58541 3.59869 3.63893 3.64455 3.67027 3.68974 3.70183 3.72198 3.78074 3.78574 3.79584 3.81474 3.83571 3.84832 3.86002 3.89073 3.90949 3.96860 3.97210 3.98064 4.00358 4.01109 4.03902 4.07792 4.09416 4.10568 4.13790 4.16540 4.16888 4.18265 4.19178 4.23451 4.25788 4.31118 4.33581 4.53986 4.56143 4.63554 4.84814 4.84976 4.87667 5.11961 5.13938 5.16731 5.24485 5.42137 5.44043 5.64965 5.87116 5.89575 6.34879 6.46448 6.75118 9.79734 9.84932 23.53795 23.56295 23.65341 23.77671 23.80176 23.86950 23.88276 23.92294 23.95417 23.95574 23.97199 23.98802 23.99997 24.01969 24.04391 24.08234 24.08864 24.10181 24.17117 24.18740 24.20031 24.35301 25.95811 26.02677 26.15122 26.21602 26.61460 26.70296 35.87238 49.93166 49.98695 50.02297 66.81256 215.79518 215.85613 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl F O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.059337 0.145777 -0.172588 0.140436 -0.290446 -0.083554 -0.332986 0.593973 0.375803 -0.270004 -0.549275 -0.567411 -1.819579 -0.375046 0.810812 0.478522 0.869933 -0.462862 -0.301760 -0.776776 -0.101611 0.219719 0.126034 -0.463183 0.443139 -0.499489 -0.162987 -0.243821 -0.082756 0.204558 0.210153 0.170278 0.172745 0.157517 0.166158 0.167763 0.163765 0.203867 0.252004 0.202816 0.176561 0.185832 0.196147 0.163203 0.168542 0.167471 0.163269 -0.00000 8.67289744e-01 1.63599733e+00 -1.58780230e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2044 4.1583 -4.0358 6.1999 -179.4856 -184.6018 -199.2255 6.6207 8.8181 -9.4630 8.2854 3.1692 -11.4545 6.6207 8.8181 -9.4630 -53.8743 76.3891 -29.8990 91.5496 -25.6283 -107.5193 67.8803 -51.4202 -3.8162 12.5121 -7388.7162 -7079.0686 -1614.1326 114.7126 362.5717 -11.5136 -226.1281 148.2398 -92.8388 -2451.0725 -1681.4188 -1526.1414 -120.4208 114.2620 203.6053 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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Gaussian 16 GINC-HAMILTON05 ALCAMI Optimization Cyfluthrin CONF22 water EM64L-G16RevC.01 135 C1[X(C22H18Cl2FNO3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416.1447031999997 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Optimization Cyfluthrin CONF22 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 4 4 5 6 6 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 16 16 16 17 17 19 19 20 20 21 22 22 24 24 25 25 26 26 27 27 28 28 29 15 15 23 14 16 14 21 24 18 9 10 11 12 10 13 30 14 31 32 33 34 35 36 37 15 38 17 18 39 19 20 21 40 22 41 23 23 42 25 26 27 43 28 44 29 45 29 46 47 1.7475 1.7522 1.3544 1.3564 1.4449 1.2174 1.3832 1.397 1.1537 1.5114 1.5315 1.5184 1.5171 1.5415 1.4698 1.0823 1.4721 1.0826 1.0938 1.0942 1.0907 1.0941 1.0944 1.0882 1.332 1.0838 1.5174 1.4672 1.0923 1.395 1.3937 1.3868 1.0834 1.3932 1.0833 1.3931 1.3834 1.0827 1.3925 1.3932 1.3956 1.082 1.3918 1.0836 1.3928 1.0839 1.3961 1.0842 1.083 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 21 9 9 10 10 11 8 8 10 10 13 8 8 9 9 14 8 8 8 32 32 33 8 8 8 35 35 36 9 9 15 4 4 5 1 1 2 4 4 4 17 17 18 16 16 19 17 17 21 17 17 22 6 6 19 20 20 23 3 3 21 6 6 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28 4 6 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 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 28 28 28 29 29 29 16 24 11 12 11 12 12 13 30 13 30 30 14 31 14 31 31 32 33 34 33 34 34 35 36 37 36 37 37 15 38 38 5 10 10 2 13 13 17 18 39 18 39 39 19 20 20 21 40 40 22 41 41 19 23 23 23 42 42 21 22 22 25 26 26 27 43 43 28 44 44 29 45 45 29 46 46 28 47 47 116.6667 118.4771 120.0431 117.7905 115.1771 121.2488 112.6705 122.8381 114.1666 119.0033 113.4924 115.588 126.0547 114.839 120.6522 116.2001 111.1127 109.566 109.8889 113.0741 108.0032 107.8359 108.3274 108.8925 110.264 112.9104 107.8775 108.2543 108.5021 125.389 118.0338 116.5707 122.2331 113.6302 124.1219 113.7198 124.3831 121.8893 110.9743 105.0805 110.3051 111.834 110.4656 108.021 119.2304 120.2688 120.4793 119.6931 121.3465 118.9314 120.0525 120.1296 119.8141 121.3296 119.4827 119.1551 118.7495 121.6889 119.5506 118.6107 119.5343 121.8533 123.3773 115.3928 121.2299 118.7918 120.9694 120.2352 119.2189 119.3638 121.417 120.8164 118.9986 120.1821 120.4681 119.3443 120.187 119.4742 120.2393 120.2822 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A81 A82 7 7 18 18 16 16 1 1 -1 -2 181.009 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.442 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 16 16 14 14 14 24 24 21 21 11 11 12 12 11 11 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 13 13 30 30 8 8 10 10 30 30 8 8 9 9 31 31 9 9 38 38 4 4 18 18 39 39 16 16 20 20 16 16 19 19 17 17 40 40 17 17 41 41 6 6 19 19 20 20 42 42 6 6 26 26 6 6 25 25 24 24 43 43 24 24 44 44 25 25 45 45 26 26 46 46 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 14 14 16 16 16 21 21 24 24 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 5 10 17 18 39 19 23 25 26 13 30 13 30 14 31 14 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 14 31 14 31 15 38 15 38 15 38 4 5 4 5 4 5 1 2 1 2 19 20 19 20 19 20 21 40 21 40 22 41 22 41 6 23 6 23 23 42 23 42 3 22 3 22 3 21 3 21 27 43 27 43 28 44 28 44 29 45 29 45 29 46 29 46 28 47 28 47 27 47 27 47 6.7267 -171.9296 76.7634 -162.1848 -45.996 -81.2948 100.7982 0.923 -179.1227 3.2811 151.8222 -140.6307 7.9105 -140.8922 4.9966 0.6808 146.5695 159.8777 -81.6068 39.5638 90.336 -151.1485 -29.9779 -54.5054 64.0101 -174.8194 92.7425 -149.079 -27.5264 163.8458 -77.9758 43.5769 -53.7126 64.4658 -173.9816 130.3984 -8.9128 -10.8094 -150.1207 144.5452 -34.4959 -144.0174 36.9415 -3.5894 177.3694 -41.6388 139.7342 30.2564 -148.3706 171.423 -7.204 1.5713 -177.35 -179.375 1.7037 42.0073 -136.315 -74.9782 106.6996 164.6737 -13.6485 -177.1158 0.9055 1.2028 179.2241 178.116 -1.1669 -0.1851 -179.468 -179.0218 -1.1081 2.909 -179.1773 -0.901 -179.6843 178.3842 -0.3991 -2.5114 177.96 179.5358 0.0072 -178.5249 0.9994 0.2849 179.8093 179.6919 0.3742 -0.2598 -179.5775 -179.8964 -0.0887 0.0589 179.8667 0.3223 -179.0523 179.6452 0.2706 0.0845 179.7975 -179.7192 -0.0062 -0.1842 -179.4309 179.183 -0.0636 -0.0224 179.2238 -179.733 -0.4867 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00155 0.00176 0.00220 0.00236 0.00325 0.00465 0.01119 0.01645 0.01682 0.01718 0.01743 0.01774 0.01799 0.01832 0.01926 0.01947 0.02010 0.02100 0.02155 0.02185 0.02350 0.02447 0.02504 0.02563 0.02744 0.02775 0.02860 0.02911 0.02994 0.03080 0.03184 0.03526 0.03699 0.04323 0.04348 0.04493 0.04573 0.04675 0.05252 0.05978 0.06241 0.06457 0.06791 0.07659 0.08498 0.08789 0.10393 0.10588 0.10614 0.10996 0.11094 0.11222 0.11420 0.11452 0.11862 0.12079 0.12101 0.12149 0.12334 0.12361 0.12515 0.13290 0.13935 0.14253 0.14781 0.16027 0.16415 0.16789 0.17350 0.17594 0.17928 0.18170 0.18744 0.18959 0.19010 0.19345 0.19380 0.19660 0.20438 0.20908 0.21812 0.21911 0.22801 0.24381 0.24859 0.26431 0.26598 0.26814 0.28622 0.29696 0.29863 0.30311 0.30953 0.31217 0.31975 0.32747 0.32981 0.33081 0.33151 0.33555 0.33732 0.33861 0.34352 0.34923 0.35233 0.35540 0.35614 0.35747 0.35795 0.35901 0.35998 0.36016 0.36061 0.36129 0.36222 0.36287 0.36591 0.37352 0.39592 0.41293 0.42466 0.42790 0.44119 0.45058 0.45981 0.46653 0.46781 0.47350 0.49604 0.51680 0.53913 0.61969 0.79057 1.21092 2.17841 Angle between quadratic step and forces= 81.71 degrees. 1 2 0.00090866 0.00000068 0.00000018 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3.30230 3.31123 2.55947 2.56326 2.73038 2.30061 2.61393 2.63997 2.18024 2.85621 2.89411 2.86935 2.86688 2.91303 2.77752 2.04522 2.78188 2.04577 2.06692 2.06776 2.06114 2.06755 2.06806 2.05637 2.51705 2.04815 2.86753 2.77264 2.06411 2.63623 2.63377 2.62066 2.04735 2.63281 2.04705 2.63265 2.61418 2.04608 2.63144 2.63278 2.63729 2.04461 2.63017 2.04762 2.63192 2.04825 2.63832 2.04877 2.04654 2.03622 2.06782 2.09515 2.05583 2.01022 2.11619 1.96647 2.14393 1.99258 2.07700 1.98082 2.01739 2.20007 2.00432 2.10578 2.02808 1.93928 1.91229 1.91792 1.97352 1.88501 1.88209 1.89067 1.90053 1.92447 1.97066 1.88282 1.88939 1.89372 2.18845 2.06008 2.03454 2.13337 1.98322 2.16634 1.98479 2.17089 2.12737 1.93687 1.83400 1.92519 1.95187 1.92799 1.88532 2.08096 2.09909 2.10276 2.08904 2.11790 2.07574 2.09531 2.09666 2.09115 2.11760 2.08537 2.07965 2.07257 2.12387 2.08655 2.07015 2.08627 2.12674 2.15334 2.01398 2.11586 2.07331 2.11131 2.09850 2.08076 2.08329 2.11913 2.10864 2.07692 2.09757 2.10256 2.08295 2.09766 2.08522 2.09857 2.09932 3.15920 3.11440 0.11740 -3.00074 1.33977 -2.83066 -0.80278 -1.41886 1.75926 0.01611 -3.12628 0.05727 2.64980 -2.45447 0.13806 -2.45903 0.08721 0.01188 2.55812 2.79039 -1.42431 0.69052 1.57666 -2.63804 -0.52321 -0.95130 1.11719 -3.05117 1.61866 -2.60192 -0.48043 2.85965 -1.36093 0.76056 -0.93746 1.12514 -3.03655 2.27588 -0.15556 -0.18866 -2.62010 2.52279 -0.60207 -2.51358 0.64475 -0.06265 3.09568 -0.72673 2.43882 0.52807 -2.58956 2.99190 -0.12573 0.02743 -3.09534 -3.13068 0.02973 0.73316 -2.37915 -1.30862 1.86226 2.87410 -0.23821 -3.09125 0.01580 0.02099 3.12805 3.10871 -0.02037 -0.00323 -3.13231 -3.12452 -0.01934 0.05077 -3.12723 -0.01572 -3.13608 3.11339 -0.00696 -0.04383 3.10599 3.13349 0.00013 -3.11585 0.01744 0.00497 3.13826 3.13622 0.00653 -0.00453 -3.13422 -3.13978 -0.00155 0.00103 3.13927 0.00563 -3.12505 3.13540 0.00472 0.00147 3.13806 -3.13669 -0.00011 -0.00322 -3.13166 3.12733 -0.00111 -0.00039 3.12805 -3.13693 -0.00850 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -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 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -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 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00006 -0.00002 -0.00002 0.00000 -0.00002 -0.00000 0.00003 -0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00003 -0.00003 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 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2.30060 2.61396 2.63996 2.18025 2.85629 2.89403 2.86934 2.86691 2.91307 2.77748 2.04522 2.78185 2.04577 2.06694 2.06776 2.06115 2.06756 2.06806 2.05637 2.51706 2.04814 2.86760 2.77264 2.06408 2.63625 2.63379 2.62066 2.04735 2.63283 2.04706 2.63266 2.61418 2.04608 2.63144 2.63279 2.63731 2.04461 2.63017 2.04762 2.63194 2.04826 2.63834 2.04877 2.04655 2.03619 2.06775 2.09514 2.05579 2.01014 2.11618 1.96655 2.14389 1.99254 2.07706 1.98081 2.01743 2.20035 2.00417 2.10577 2.02789 1.93929 1.91226 1.91798 1.97345 1.88501 1.88211 1.89070 1.90053 1.92448 1.97060 1.88283 1.88941 1.89374 2.18842 2.06011 2.03454 2.13336 1.98319 2.16638 1.98480 2.17088 2.12737 1.93691 1.83402 1.92516 1.95197 1.92790 1.88527 2.08096 2.09910 2.10275 2.08906 2.11790 2.07572 2.09530 2.09666 2.09116 2.11761 2.08538 2.07964 2.07258 2.12386 2.08655 2.07014 2.08627 2.12674 2.15331 2.01400 2.11587 2.07330 2.11131 2.09851 2.08076 2.08328 2.11914 2.10864 2.07691 2.09758 2.10257 2.08295 2.09766 2.08521 2.09857 2.09933 3.15898 3.11439 0.11751 -3.00060 1.33964 -2.83063 -0.80281 -1.41982 1.75832 0.01677 -3.12560 0.05743 2.64989 -2.45439 0.13808 -2.45911 0.08738 0.01182 2.55831 2.79030 -1.42439 0.69046 1.57658 -2.63810 -0.52325 -0.95136 1.11714 -3.05119 1.61925 -2.60131 -0.47982 2.86024 -1.36032 0.76116 -0.93692 1.12571 -3.03599 2.27562 -0.15554 -0.18908 -2.62024 2.52236 -0.60238 -2.51405 0.64440 -0.06298 3.09547 -0.72577 2.43981 0.52918 -2.58842 2.99266 -0.12494 0.02746 -3.09531 -3.13076 0.02965 0.73273 -2.37950 -1.30917 1.86178 2.87360 -0.23863 -3.09126 0.01580 0.02091 3.12797 3.10869 -0.02041 -0.00317 -3.13227 -3.12445 -0.01929 0.05084 -3.12718 -0.01572 -3.13612 3.11341 -0.00699 -0.04382 3.10598 3.13351 0.00013 -3.11590 0.01741 0.00497 3.13827 3.13627 0.00652 -0.00450 -3.13425 -3.13982 -0.00157 0.00101 3.13926 0.00559 -3.12511 3.13543 0.00472 0.00147 3.13805 -3.13671 -0.00013 -0.00321 -3.13167 3.12737 -0.00109 -0.00038 3.12807 -3.13692 -0.00846 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000009 0.003400 0.000909 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.998603e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 791 A 762 A 762 1222 791 112 112 3136.7477443529 47 47 47 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 -0.0616313230 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.930452 0.000000 6.917470 8.465915 0.000000 4.942017 6.680143 6.259928 0.000000 6.149122 7.090075 6.287903 2.254673 0.000000 4.377719 6.357222 2.723027 5.088364 5.853512 0.000000 6.737050 9.207451 7.069979 3.320115 5.165216 6.049936 0.000000 4.557949 5.255895 8.536645 3.047528 3.714124 6.890538 5.762370 0.000000 3.179592 4.107992 7.414000 2.881925 3.701273 5.579725 5.704857 1.511443 0.000000 4.562600 5.240356 7.322052 2.368067 2.379056 6.001287 5.597228 1.531495 1.541507 0.000000 5.422893 5.372367 9.791310 4.495182 4.705478 8.170584 7.203813 1.518393 2.624486 2.574787 0.000000 5.179853 6.408083 9.025227 3.002473 4.261091 7.342109 4.904412 1.517087 2.593103 2.656614 2.526416 0.000000 2.730715 2.703764 7.698368 4.223604 4.690441 5.758515 7.035252 2.618030 1.469799 2.594928 3.070547 3.870906 0.000000 5.178639 6.324525 6.473633 1.356421 1.217429 5.517398 4.617039 2.677016 2.618627 1.472107 3.886878 3.186739 3.794004 0.000000 1.747501 1.752228 7.537946 4.991415 5.674892 5.340216 7.473479 3.795620 2.490374 3.781221 4.289452 4.843220 1.331964 4.780255 0.000000 5.878226 7.825629 5.627353 1.444854 2.670473 4.927712 2.620645 4.480481 4.264484 3.697023 5.904730 4.276370 5.524807 2.384664 6.160801 0.000000 5.671992 7.639083 4.110884 2.441267 3.140154 3.681232 3.473010 5.329109 4.709814 4.303878 6.747195 5.412641 5.696991 3.071418 6.100382 1.517433 0.000000 6.228448 8.516317 6.353297 2.311589 4.042944 5.433973 1.153733 5.055835 4.938325 4.662782 6.518011 4.433171 6.267653 3.560479 6.790934 1.467220 2.472130 0.000000 4.565275 6.700609 3.625512 2.870043 3.873787 2.414826 3.986953 5.312609 4.352330 4.381768 6.736671 5.530315 5.106655 3.516994 5.229725 2.513194 1.395032 3.163692 0.000000 6.859264 8.641864 3.628102 3.620737 3.607899 4.171676 4.370587 6.470966 5.896971 5.290796 7.809876 6.621563 6.797924 3.965620 7.212314 2.525302 1.393732 3.448896 2.420952 0.000000 4.927846 6.893512 2.362702 4.192992 4.809304 1.383234 5.181917 6.430648 5.304093 5.399626 7.777068 6.805608 5.766183 4.630931 5.665633 3.789533 2.405404 4.440317 1.386796 2.789043 0.000000 7.118212 8.809518 2.365448 4.751754 4.617052 3.677068 5.481556 7.433246 6.647682 6.179084 8.741453 7.732205 7.324601 4.997971 7.551010 3.806518 2.414211 4.650462 2.799051 1.393222 2.426665 0.000000 6.253859 7.987822 1.354413 4.955439 5.108482 2.398123 5.805812 7.391425 6.370199 6.200665 8.702839 7.787605 6.847616 5.249454 6.843044 4.273442 2.756639 5.031903 2.397183 2.389308 1.393138 1.383366 0.000000 3.708316 5.207403 3.483025 5.391228 5.932484 1.397012 6.945849 6.615805 5.182811 5.731320 7.725984 7.314644 5.018267 5.556126 4.447220 5.559894 4.448448 6.239288 3.185293 5.009992 2.389087 4.555718 3.319161 0.000000 3.660975 4.560478 3.934556 4.946950 5.070476 2.455838 7.121187 5.857972 4.457773 4.826327 6.834935 6.776653 4.177693 4.784797 3.825322 5.316194 4.342249 6.254559 3.313238 4.888122 2.823192 4.586267 3.602982 1.392497 0.000000 3.824585 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0.1601022 0.1447780 0.0892013 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= 762 RedAO= T EigKep= 1.02D-06 NBF= 762 NBsUse= 761 1.00D-06 EigRej= 6.68D-07 NBFU= 761 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= 778 778 778 778 778 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2150.22447467545 -2150.22447467556 -0.000000000110 -2150.22447468 2 2.143017987568e+03 -1.132849193981e+04 3.898545293170e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414311438 LenY= 1413684966 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= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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. 14504 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 7.27D-14 1.00D-09 XBig12= 3.14D+02 5.86D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 7.27D-14 1.00D-09 XBig12= 6.55D+01 1.26D+00. 141 vectors produced by pass 2 Test12= 7.27D-14 1.00D-09 XBig12= 1.33D+00 6.73D-02. 141 vectors produced by pass 3 Test12= 7.27D-14 1.00D-09 XBig12= 6.60D-03 4.98D-03. 141 vectors produced by pass 4 Test12= 7.27D-14 1.00D-09 XBig12= 1.88D-05 2.34D-04. 133 vectors produced by pass 5 Test12= 7.27D-14 1.00D-09 XBig12= 3.68D-08 9.27D-06. 63 vectors produced by pass 6 Test12= 7.27D-14 1.00D-09 XBig12= 5.91D-11 6.72D-07. 3 vectors produced by pass 7 Test12= 7.27D-14 1.00D-09 XBig12= 9.50D-14 2.56D-08. 1 vectors produced by pass 8 Test12= 7.27D-14 1.00D-09 XBig12= 1.61D-16 1.05D-09. InvSVY: IOpt=1 It= 1 EMax= 7.74D-15 Solved reduced A of dimension 905 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 422.52 Bohr**3. 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1.49253 1.50262 1.50429 1.51086 1.51592 1.51999 1.52673 1.52849 1.53164 1.54193 1.55393 1.55595 1.57570 1.57711 1.58021 1.58686 1.59258 1.59561 1.59952 1.60797 1.61086 1.62266 1.62851 1.63213 1.63479 1.64517 1.64852 1.65222 1.66889 1.67049 1.67486 1.68049 1.69053 1.70029 1.70745 1.71481 1.71635 1.73090 1.73549 1.73871 1.74978 1.75407 1.76081 1.76456 1.76931 1.77220 1.79201 1.79639 1.80448 1.81556 1.81817 1.82790 1.83786 1.84148 1.84500 1.85086 1.86686 1.87187 1.88526 1.89675 1.90848 1.91786 1.92572 1.92940 1.93435 1.93662 1.94377 1.94920 1.96450 1.96725 1.97600 1.98060 1.98855 1.99379 1.99783 2.00739 2.01629 2.01874 2.02729 2.03132 2.04524 2.05050 2.05680 2.06568 2.07130 2.07594 2.08286 2.09792 2.10251 2.10697 2.11209 2.13263 2.14319 2.14664 2.15706 2.17114 2.18746 2.20270 2.20752 2.21912 2.23008 2.23552 2.24416 2.25745 2.28219 2.28332 2.30624 2.32257 2.32667 2.33829 2.33913 2.35087 2.35419 2.36223 2.38421 2.40589 2.41526 2.42035 2.42874 2.44732 2.45446 2.46388 2.47819 2.48758 2.49580 2.50258 2.51913 2.53605 2.53850 2.55155 2.56607 2.56959 2.57986 2.58869 2.60901 2.62403 2.63008 2.63826 2.64324 2.65402 2.65560 2.67360 2.69315 2.69631 2.71065 2.72731 2.72974 2.73472 2.73769 2.74339 2.75614 2.75987 2.76603 2.76873 2.77871 2.78147 2.79054 2.79259 2.80395 2.80972 2.81880 2.82365 2.82680 2.82932 2.84014 2.84393 2.85173 2.85853 2.87182 2.88522 2.88987 2.90015 2.90560 2.91135 2.92532 2.93802 2.94303 2.95393 2.95757 2.97115 2.97396 2.98163 2.99607 3.01204 3.02369 3.03867 3.05771 3.06629 3.07748 3.08256 3.09757 3.10468 3.10886 3.12096 3.12586 3.14571 3.14973 3.15903 3.17318 3.17987 3.19182 3.19753 3.21693 3.23264 3.24514 3.27020 3.30881 3.32492 3.34351 3.35781 3.37586 3.39657 3.39763 3.41021 3.42072 3.45651 3.46491 3.52755 3.55916 3.56529 3.58541 3.59869 3.63893 3.64455 3.67027 3.68974 3.70183 3.72198 3.78074 3.78574 3.79584 3.81474 3.83571 3.84832 3.86002 3.89073 3.90949 3.96860 3.97210 3.98064 4.00358 4.01109 4.03902 4.07792 4.09416 4.10568 4.13790 4.16540 4.16888 4.18265 4.19178 4.23451 4.25788 4.31118 4.33581 4.53986 4.56143 4.63554 4.84814 4.84976 4.87667 5.11961 5.13938 5.16731 5.24485 5.42137 5.44043 5.64965 5.87116 5.89575 6.34879 6.46448 6.75118 9.79734 9.84932 23.53795 23.56295 23.65341 23.77671 23.80176 23.86950 23.88276 23.92294 23.95417 23.95574 23.97199 23.98802 23.99997 24.01969 24.04391 24.08234 24.08864 24.10181 24.17117 24.18740 24.20031 24.35301 25.95811 26.02677 26.15122 26.21602 26.61460 26.70296 35.87238 49.93166 49.98695 50.02297 66.81256 215.79518 215.85613 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl F O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.059337 0.145777 -0.172588 0.140436 -0.290446 -0.083554 -0.332986 0.593973 0.375803 -0.270004 -0.549275 -0.567411 -1.819579 -0.375046 0.810812 0.478522 0.869933 -0.462862 -0.301760 -0.776776 -0.101611 0.219719 0.126034 -0.463183 0.443139 -0.499489 -0.162987 -0.243821 -0.082756 0.204558 0.210153 0.170278 0.172745 0.157517 0.166158 0.167763 0.163765 0.203867 0.252004 0.202816 0.176561 0.185832 0.196147 0.163203 0.168542 0.167471 0.163269 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl Cl F O O O N C C C C C C C C C C C C C C C C C C C C C C 0.059337 0.145777 -0.172588 0.140436 -0.290446 -0.083554 -0.332986 0.593973 0.580361 -0.059850 -0.048734 -0.069725 -1.615712 -0.375046 0.810812 0.730526 0.869933 -0.462862 -0.098945 -0.600215 -0.101611 0.405551 0.126034 -0.463183 0.639286 -0.336286 0.005555 -0.076350 0.080513 0.00000 8.67289815e-01 1.63599740e+00 -1.58780235e+00 4.55615141e+02 -4.93298718e+01 4.27320395e+02 1.12368207e+01 -2.58191115e+01 3.84623441e+02 -0.0016 -0.0010 0.0009 3.8083 8.3891 10.2673 17.1868 20.0766 25.3077 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.9189 19.2747 24.9887 36.2078 49.1550 53.0662 65.2235 68.3911 75.3831 79.5315 82.4804 103.0576 130.3426 144.4113 152.9648 178.1982 196.7065 210.3744 227.6830 232.6635 243.8484 247.8740 281.8806 303.1530 312.4781 323.4261 327.5086 352.6062 364.4423 385.5417 398.0355 419.1356 436.2752 442.4644 466.3451 468.8988 499.7707 504.1945 515.5337 525.8637 556.0705 576.1134 595.5684 610.6767 629.4936 644.3238 654.9333 669.8004 698.3280 720.8220 741.3787 759.8151 764.9742 781.8600 802.8855 824.1272 832.5033 837.9244 841.6865 857.8971 895.7930 907.0748 915.6296 925.6216 952.9217 970.5060 975.3893 983.3644 986.9776 997.1551 1000.5104 1005.2700 1012.3453 1018.0574 1038.1235 1043.5797 1071.2979 1103.7938 1107.2891 1126.4702 1131.3453 1154.9216 1157.9846 1175.1253 1190.3912 1209.6025 1232.9207 1236.6244 1264.0117 1269.7817 1279.0515 1311.4392 1317.3453 1320.4589 1329.8690 1339.4073 1349.3526 1366.8537 1378.7170 1413.5888 1421.3983 1446.9707 1455.3421 1474.2063 1481.2638 1481.6832 1491.4396 1504.6345 1514.7216 1525.8790 1624.6582 1631.9361 1638.5214 1645.9520 1669.9136 1686.8671 2322.6917 3026.1650 3029.9934 3081.4536 3085.6743 3092.8657 3112.4532 3141.0957 3172.9552 3179.2680 3179.6146 3183.2298 3191.4797 3192.1333 3193.4561 3196.9358 3198.9497 3205.7598 3208.2169 7.6830 9.1173 7.2370 7.5103 4.9765 8.7201 7.2834 6.8250 7.7022 8.1838 10.2087 5.9277 4.1054 5.5484 3.7841 3.1244 2.7742 2.3938 4.0340 1.7654 2.9569 6.3659 7.2563 4.7629 4.7127 4.0367 7.0688 7.9924 6.5338 5.2222 3.5358 2.9723 3.8422 6.2521 3.8464 4.5683 4.1026 3.3065 4.7140 3.4597 5.2018 6.8730 8.3880 6.7870 6.4989 6.2122 4.8178 5.3092 2.1905 5.2276 4.1744 1.6292 5.6435 4.3001 5.7629 6.3263 1.2543 1.9224 3.6202 4.5517 1.5305 1.4232 2.1290 2.9556 3.3783 2.7417 1.7668 1.3554 1.4664 1.8767 1.2905 1.6517 5.7056 2.2269 2.9037 2.0921 1.4252 1.5106 1.5630 2.0018 2.4946 2.8968 1.7361 1.1040 1.1421 2.0235 4.3511 3.0463 2.6708 1.4172 4.0546 1.6754 1.3118 3.2920 2.7489 1.5490 1.8885 1.9948 1.4115 1.2991 1.2324 1.7820 3.0128 1.0522 1.0505 2.2934 1.0917 1.1445 2.2311 3.1933 5.8283 6.5687 7.0389 6.9788 7.2314 11.2692 12.6687 1.0381 1.0391 1.1023 1.1021 1.0840 1.1009 1.0974 1.0867 1.0907 1.0895 1.0880 1.0930 1.0873 1.0904 1.0927 1.0961 1.0951 1.0960 0.0013 0.0020 0.0027 0.0058 0.0071 0.0145 0.0183 0.0188 0.0258 0.0305 0.0409 0.0371 0.0411 0.0682 0.0522 0.0585 0.0632 0.0624 0.1232 0.0563 0.1036 0.2304 0.3397 0.2579 0.2711 0.2488 0.4467 0.5855 0.5113 0.4573 0.3300 0.3077 0.4309 0.7212 0.4929 0.5918 0.6037 0.4952 0.7382 0.5637 0.9477 1.3440 1.7530 1.4912 1.5173 1.5195 1.2176 1.4034 0.6294 1.6003 1.3519 0.5542 1.9458 1.5488 2.1888 2.5315 0.5122 0.7952 1.5111 1.9738 0.7236 0.6899 1.0517 1.4920 1.8074 1.5215 0.9904 0.7722 0.8416 1.0994 0.7611 0.9835 3.4452 1.3599 1.8437 1.3424 0.9637 1.0844 1.1291 1.4966 1.8813 2.2765 1.3716 0.8983 0.9535 1.7444 3.8969 2.7448 2.5141 1.3463 3.9082 1.6977 1.3413 3.3819 2.8644 1.6373 2.0260 2.1958 1.5808 1.5295 1.4670 2.1983 3.7597 1.3474 1.3581 2.9665 1.4308 1.5266 3.0160 4.3806 9.0640 10.3070 11.1342 11.1395 11.8813 18.8931 40.2686 5.6012 5.6204 6.1667 6.1824 6.1097 6.2836 6.3795 6.4461 6.4953 6.4899 6.4958 6.5594 6.5275 6.5517 6.5796 6.6084 6.6307 6.6466 0.0077 0.4924 0.8618 0.7510 0.0056 1.5179 3.0582 0.6920 5.4201 3.3982 2.9060 4.6955 0.2274 3.4227 6.0496 1.4844 1.7778 0.5490 1.3278 0.5669 0.8703 5.1481 5.2778 2.1470 6.4825 2.7587 4.8622 3.7928 2.3631 11.1064 11.0228 0.0412 8.6966 18.0226 17.5322 9.9708 37.7310 17.5687 2.1540 5.9823 5.7754 7.7023 13.9368 40.1510 0.5333 27.1724 10.4454 18.6618 47.5219 12.4568 17.9448 139.3073 40.1229 20.9144 23.9428 70.6304 0.2090 17.7866 113.0728 99.5334 68.8064 14.2023 105.8277 12.4397 77.5208 10.0316 4.5356 0.0636 14.7399 29.0237 0.3801 60.4764 0.8152 24.2193 261.5050 21.3656 81.2999 23.0509 8.4827 217.6060 117.3567 33.9341 20.3970 4.6439 25.6743 38.3199 230.4249 300.2339 262.1433 2.8416 545.0772 47.0094 24.7584 42.6547 33.3236 18.1102 12.5787 65.3135 10.8949 10.5625 11.0272 25.6159 66.2573 2.6983 7.9814 0.9217 11.8034 10.7227 227.8284 266.1275 118.4190 43.6019 11.3254 8.6876 86.4756 967.4689 29.0914 21.8944 81.3214 20.3281 66.8909 10.6081 37.4734 18.4877 3.2972 0.1731 11.2737 6.2653 18.1240 6.5254 1.7548 3.0757 13.8914 1.0409 0.3853 -0.08 -0.03 0.07 0.00 -0.03 0.16 -0.02 -0.03 0.17 -0.00 0.01 -0.03 0.05 -0.12 -0.04 0.09 0.05 -0.01 -0.06 0.12 -0.09 0.01 -0.03 -0.01 0.01 -0.02 0.03 0.03 -0.05 -0.01 0.02 -0.04 -0.01 -0.01 0.00 -0.05 0.02 -0.03 0.07 0.03 -0.06 -0.03 -0.01 -0.03 0.10 -0.00 0.01 -0.05 -0.00 0.00 0.02 -0.03 0.07 -0.07 0.04 0.03 -0.02 -0.06 -0.04 0.11 0.04 0.02 0.03 -0.06 -0.05 0.16 -0.02 -0.02 0.12 0.05 0.05 -0.10 -0.00 0.10 -0.09 0.08 0.02 -0.18 -0.03 0.11 -0.16 0.05 0.03 -0.26 -0.01 0.08 -0.25 -0.01 -0.00 0.03 0.05 -0.08 0.00 0.03 -0.05 -0.04 0.01 -0.03 -0.01 0.04 -0.06 0.01 -0.02 0.02 -0.05 -0.01 -0.02 -0.08 -0.02 0.01 -0.04 0.05 -0.03 0.09 0.01 -0.02 -0.08 0.08 0.06 -0.09 -0.09 -0.06 0.14 -0.11 -0.07 0.24 -0.02 0.13 -0.02 0.12 -0.02 -0.19 -0.07 0.15 -0.15 0.06 0.00 -0.33 -0.03 0.08 -0.31 -0.12 -0.02 -0.02 -0.15 -0.09 -0.05 0.26 0.03 0.04 -0.06 0.11 -0.00 -0.03 0.08 -0.01 0.14 0.14 0.14 -0.10 0.04 -0.03 -0.02 0.03 0.04 -0.06 0.02 0.00 -0.04 0.08 0.01 0.01 0.01 0.06 0.00 0.03 0.06 -0.08 -0.01 -0.01 -0.04 0.09 0.00 -0.11 -0.04 -0.03 -0.04 0.05 -0.01 0.04 0.04 -0.00 -0.07 0.05 -0.02 0.05 0.09 0.06 0.10 -0.02 -0.05 0.12 0.09 0.07 0.18 -0.02 -0.04 0.19 0.03 0.02 0.08 -0.00 0.05 0.07 -0.06 0.01 0.04 -0.06 0.01 0.02 -0.17 -0.07 -0.01 -0.17 -0.06 -0.02 -0.23 -0.10 -0.08 0.02 -0.01 -0.04 0.09 0.01 0.04 0.03 0.08 0.02 -0.03 0.07 -0.00 0.01 0.05 0.02 -0.01 0.07 0.03 0.05 0.08 -0.01 0.03 0.04 -0.08 -0.02 -0.01 -0.06 0.01 -0.03 -0.00 0.13 0.09 0.10 -0.05 -0.10 0.24 -0.06 -0.08 0.10 -0.01 0.04 0.05 -0.01 0.05 0.01 -0.22 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AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3497,-.7819,-1.6436;-4.4893,-1.226,.3088;3.7579,-3.1127,.6184;1.0503,2.4789,-.1499;1.287,2.4784,2.0923;1.6084,-2.5162,-.9433;3.0642,3.0807,-2.72;-1.8472,3.3174,.2846;-1.747,1.8238,.076;-.9096,2.5009,1.1789;-3.0576,3.9076,.9862;-1.3048,4.2219,-.8059;-2.8153,.8915,.4634;.5611,2.4946,1.1151;-3.1522,-.2138,-.199;2.4758,2.2906,-.2916;2.8557,.8372,-.0771;2.7869,2.7407,-1.6529;2.0593,-.1642,-.6329;3.9678,.5085,.696;2.3631,-1.4959,-.393;4.2898,-.828,.9224;3.4769,-1.8088,.3831;.4114,-2.8718,-.3168;-.0729,-2.2392,.8253;-.2872,-3.9189,-.9138;-1.2846,-2.6683,1.3687;-1.492,-4.337,-.3561;-1.9968,-3.7143,.787;-1.1665,1.5354,-.7907;-1.2564,2.3627,2.1951;-2.8124,4.9046,1.3632;-3.8859,4.0079,.2783;-3.3983,3.3058,1.8297;-2.1176,4.4748,-1.4932;-.9284,5.1539,-.3731;-.5042,3.7599,-1.3802;-3.3931,1.1196,1.3515;3.0145,2.9334,.4083;1.1846,.0753,-1.2256;4.5774,1.2906,1.132;5.1445,-1.1133,1.5228;.4698,-1.4219,1.2815;.1165,-4.3882,-1.8031;-1.6724,-2.1681,2.2486;-2.039,-5.1495,-.8209;-2.9407,-4.0338,1.2111; Gaussian 16 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H18Cl2FNO3)] 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 0 0 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3497,-.7819,-1.6436;-4.4893,-1.226,.3088;3.7579,-3.1127,.6184;1.0503,2.4789,-.1499;1.287,2.4783,2.0923;1.6084,-2.5162,-.9433;3.0642,3.0807,-2.72;-1.8472,3.3174,.2846;-1.747,1.8238,.076;-.9096,2.5009,1.1789;-3.0576,3.9076,.9862;-1.3048,4.2219,-.8059;-2.8153,.8915,.4634;.5611,2.4946,1.1151;-3.1522,-.2138,-.199;2.4758,2.2906,-.2916;2.8557,.8372,-.0771;2.7869,2.7407,-1.6529;2.0593,-.1642,-.6329;3.9678,.5085,.696;2.3631,-1.4959,-.393;4.2898,-.828,.9224;3.4769,-1.8088,.3831;.4114,-2.8718,-.3168;-.0729,-2.2392,.8253;-.2872,-3.9189,-.9138;-1.2846,-2.6683,1.3687;-1.492,-4.337,-.3561;-1.9968,-3.7143,.787;-1.1665,1.5354,-.7907;-1.2564,2.3627,2.1951;-2.8124,4.9046,1.3632;-3.8859,4.0079,.2783;-3.3983,3.3058,1.8297;-2.1176,4.4748,-1.4932;-.9284,5.1539,-.3731;-.5042,3.7599,-1.3802;-3.3931,1.1196,1.3515;3.0145,2.9334,.4083;1.1846,.0753,-1.2256;4.5774,1.2906,1.132;5.1445,-1.1133,1.5228;.4698,-1.4219,1.2815;.1165,-4.3882,-1.8031;-1.6724,-2.1681,2.2486;-2.039,-5.1495,-.8209;-2.9407,-4.0338,1.2111; oldchk=opt-b3lyp-pople.chk #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 Cyfluthrin CONF22 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 791 A 762 A 762 1222 791 112 112 3136.7477443529 47 47 47 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 -0.0616313230 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.930452 0.000000 6.917470 8.465915 0.000000 4.942017 6.680143 6.259928 0.000000 6.149122 7.090075 6.287903 2.254673 0.000000 4.377719 6.357222 2.723027 5.088364 5.853512 0.000000 6.737050 9.207451 7.069979 3.320115 5.165216 6.049936 0.000000 4.557949 5.255895 8.536645 3.047528 3.714124 6.890538 5.762370 0.000000 3.179592 4.107992 7.414000 2.881925 3.701273 5.579725 5.704857 1.511443 0.000000 4.562600 5.240356 7.322052 2.368067 2.379056 6.001287 5.597228 1.531495 1.541507 0.000000 5.422893 5.372367 9.791310 4.495182 4.705478 8.170584 7.203813 1.518393 2.624486 2.574787 0.000000 5.179853 6.408083 9.025227 3.002473 4.261091 7.342109 4.904412 1.517087 2.593103 2.656614 2.526416 0.000000 2.730715 2.703764 7.698368 4.223604 4.690441 5.758515 7.035252 2.618030 1.469799 2.594928 3.070547 3.870906 0.000000 5.178639 6.324525 6.473633 1.356421 1.217429 5.517398 4.617039 2.677016 2.618627 1.472107 3.886878 3.186739 3.794004 0.000000 1.747501 1.752228 7.537946 4.991415 5.674892 5.340216 7.473479 3.795620 2.490374 3.781221 4.289452 4.843220 1.331964 4.780255 0.000000 5.878226 7.825629 5.627353 1.444854 2.670473 4.927712 2.620645 4.480481 4.264484 3.697023 5.904730 4.276370 5.524807 2.384664 6.160801 0.000000 5.671992 7.639083 4.110884 2.441267 3.140154 3.681232 3.473010 5.329109 4.709814 4.303878 6.747195 5.412641 5.696991 3.071418 6.100382 1.517433 0.000000 6.228448 8.516317 6.353297 2.311589 4.042944 5.433973 1.153733 5.055835 4.938325 4.662782 6.518011 4.433171 6.267653 3.560479 6.790934 1.467220 2.472130 0.000000 4.565275 6.700609 3.625512 2.870043 3.873787 2.414826 3.986953 5.312609 4.352330 4.381768 6.736671 5.530315 5.106655 3.516994 5.229725 2.513194 1.395032 3.163692 0.000000 6.859264 8.641864 3.628102 3.620737 3.607899 4.171676 4.370587 6.470966 5.896971 5.290796 7.809876 6.621563 6.797924 3.965620 7.212314 2.525302 1.393732 3.448896 2.420952 0.000000 4.927846 6.893512 2.362702 4.192992 4.809304 1.383234 5.181917 6.430648 5.304093 5.399626 7.777068 6.805608 5.766183 4.630931 5.665633 3.789533 2.405404 4.440317 1.386796 2.789043 0.000000 7.118212 8.809518 2.365448 4.751754 4.617052 3.677068 5.481556 7.433246 6.647682 6.179084 8.741453 7.732205 7.324601 4.997971 7.551010 3.806518 2.414211 4.650462 2.799051 1.393222 2.426665 0.000000 6.253859 7.987822 1.354413 4.955439 5.108482 2.398123 5.805812 7.391425 6.370199 6.200665 8.702839 7.787605 6.847616 5.249454 6.843044 4.273442 2.756639 5.031903 2.397183 2.389308 1.393138 1.383366 0.000000 3.708316 5.207403 3.483025 5.391228 5.932484 1.397012 6.945849 6.615805 5.182811 5.731320 7.725984 7.314644 5.018267 5.556126 4.447220 5.559894 4.448448 6.239288 3.185293 5.009992 2.389087 4.555718 3.319161 0.000000 3.660975 4.560478 3.934556 4.946950 5.070476 2.455838 7.121187 5.857972 4.457773 4.826327 6.834935 6.776653 4.177693 4.784797 3.825322 5.316194 4.342249 6.254559 3.313238 4.888122 2.823192 4.586267 3.602982 1.392497 0.000000 3.824585 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6.916650 2.493034 3.901374 4.913122 4.899915 2.189788 1.082285 2.208549 3.515736 2.690063 2.169267 2.745324 2.711596 3.753178 4.144303 4.222116 3.649576 5.443016 4.669581 6.188026 5.841464 4.705052 4.249064 5.526120 4.727385 5.897451 5.544196 0.000000 5.081311 5.185444 7.590114 3.291466 2.548133 6.469973 6.583420 2.215934 2.240935 1.082575 2.663116 3.530587 2.755595 2.118291 3.995539 4.485376 4.939633 5.594558 5.037542 5.742690 5.889660 6.523866 6.564230 6.040814 4.945167 7.075581 5.098559 7.172917 6.281859 3.099614 0.000000 6.449122 6.442672 10.392333 4.805678 4.819070 8.940435 7.384676 2.148070 3.504743 3.071201 1.093769 2.728456 4.112674 4.153339 5.362287 6.126748 7.123620 6.718046 7.308255 8.108187 8.416426 9.137718 9.251237 8.584127 7.669907 9.455991 7.725498 9.492458 8.676589 4.324322 3.094215 0.000000 5.384795 5.268724 10.452100 5.185323 5.691149 8.616463 7.625773 2.152500 3.063661 3.455507 1.094213 2.807748 3.300348 4.771386 4.311549 6.614041 7.458492 7.061283 7.319970 8.608222 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7.914524 6.842561 3.862801 3.404931 3.401342 2.152170 2.155671 1.082981 6.178203 6.687286 8.940543 8.150614 7.379808 8.965895 9.537896 8.566905 5.175097 9.200496 6.311879 9.212862 8.602057 4.296278 4.307826 2.483082 2.487396 0.000000 C22H18Cl2FNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3764,-.371,1.6939;4.6055,-.404,-.2081;-3.1478,-3.7655,-.717;-1.5278,2.2221,.1264;-1.7088,2.1924,-2.1208;-1.1802,-2.7957,.8964;-3.6763,2.4292,2.6491;1.1765,3.5792,-.2376;1.3467,2.0912,-.0344;.425,2.6106,-1.1555;2.2742,4.3852,-.909;.4528,4.3623,.8416;2.5761,1.3726,-.3982;-1.0208,2.335,-1.1266;3.0943,.3433,.2698;-2.8976,1.7753,.2338;-3,.2783,.0075;-3.317,2.1524,1.5883;-2.0467,-.564,.58;-4.0151,-.2434,-.7924;-2.0961,-1.9272,.3303;-4.0818,-1.6148,-1.0291;-3.1157,-2.4337,-.4726;.0757,-2.9223,.2978;.4621,-2.2046,-.8312;.9403,-3.8278,.9091;1.744,-2.4015,-1.3466;2.2137,-4.0149,.3793;2.6221,-3.3032,-.7502;.809,1.696,.8177;.8145,2.5446,-2.1635;1.8595,5.3229,-1.2898;3.0537,4.631,-.1815;2.7386,3.8613,-1.7454;1.1896,4.7554,1.5484;-.0777,5.2125,.4018;-.2627,3.758,1.3958;3.1227,1.7081,-1.2719;-3.5286,2.3131,-.4774;-1.2445,-.1723,1.1939;-4.7474,.4168,-1.2412;-4.8557,-2.0478,-1.6502;-.2103,-1.4975,-1.2986;.609,-4.3686,1.7876;2.0538,-1.8332,-2.216;2.8893,-4.7165,.8553;3.618,-3.4419,-1.1525; 0.1601022 0.1447780 0.0892013 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= 762 RedAO= T EigKep= 1.02D-06 NBF= 762 NBsUse= 761 1.00D-06 EigRej= 6.68D-07 NBFU= 761 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= 778 778 778 778 778 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2150.22447467565 -2150.22447467577 -0.000000000119 -2150.22447468 2 2.143017987457e+03 -1.132849193886e+04 3.898545292331e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414311438 LenY= 1413684966 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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1.64517 1.64852 1.65222 1.66889 1.67049 1.67486 1.68049 1.69053 1.70029 1.70745 1.71481 1.71635 1.73090 1.73549 1.73871 1.74978 1.75407 1.76081 1.76456 1.76931 1.77220 1.79201 1.79639 1.80448 1.81556 1.81817 1.82790 1.83786 1.84148 1.84500 1.85086 1.86686 1.87187 1.88526 1.89675 1.90848 1.91786 1.92572 1.92940 1.93435 1.93662 1.94377 1.94920 1.96450 1.96725 1.97600 1.98060 1.98855 1.99379 1.99783 2.00739 2.01629 2.01874 2.02729 2.03132 2.04524 2.05050 2.05680 2.06568 2.07130 2.07594 2.08286 2.09792 2.10251 2.10697 2.11209 2.13263 2.14319 2.14664 2.15706 2.17114 2.18746 2.20270 2.20752 2.21912 2.23008 2.23552 2.24416 2.25745 2.28219 2.28332 2.30624 2.32257 2.32667 2.33829 2.33913 2.35087 2.35419 2.36223 2.38421 2.40589 2.41526 2.42035 2.42874 2.44732 2.45446 2.46388 2.47819 2.48758 2.49580 2.50258 2.51913 2.53605 2.53850 2.55155 2.56607 2.56959 2.57986 2.58869 2.60901 2.62403 2.63008 2.63826 2.64324 2.65402 2.65560 2.67360 2.69315 2.69631 2.71065 2.72731 2.72974 2.73472 2.73769 2.74339 2.75614 2.75987 2.76603 2.76873 2.77871 2.78147 2.79054 2.79259 2.80395 2.80972 2.81880 2.82365 2.82680 2.82932 2.84014 2.84393 2.85173 2.85853 2.87182 2.88522 2.88987 2.90015 2.90560 2.91135 2.92532 2.93802 2.94303 2.95393 2.95757 2.97115 2.97396 2.98163 2.99607 3.01204 3.02369 3.03867 3.05771 3.06629 3.07748 3.08256 3.09757 3.10468 3.10886 3.12096 3.12586 3.14571 3.14973 3.15903 3.17318 3.17987 3.19182 3.19753 3.21693 3.23264 3.24514 3.27020 3.30881 3.32492 3.34351 3.35781 3.37586 3.39657 3.39763 3.41021 3.42072 3.45651 3.46491 3.52755 3.55916 3.56529 3.58541 3.59869 3.63893 3.64455 3.67027 3.68974 3.70183 3.72198 3.78074 3.78574 3.79584 3.81474 3.83571 3.84832 3.86002 3.89073 3.90949 3.96860 3.97210 3.98064 4.00358 4.01109 4.03902 4.07792 4.09416 4.10568 4.13790 4.16540 4.16888 4.18265 4.19178 4.23451 4.25788 4.31118 4.33581 4.53986 4.56143 4.63554 4.84814 4.84976 4.87667 5.11961 5.13938 5.16731 5.24485 5.42137 5.44043 5.64965 5.87116 5.89575 6.34879 6.46448 6.75118 9.79734 9.84932 23.53795 23.56295 23.65341 23.77671 23.80176 23.86950 23.88276 23.92294 23.95417 23.95574 23.97199 23.98802 23.99997 24.01969 24.04391 24.08234 24.08864 24.10181 24.17117 24.18740 24.20031 24.35301 25.95811 26.02677 26.15122 26.21602 26.61460 26.70296 35.87238 49.93166 49.98695 50.02297 66.81256 215.79518 215.85613 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl F O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.059337 0.145777 -0.172588 0.140436 -0.290446 -0.083554 -0.332986 0.593973 0.375803 -0.270004 -0.549275 -0.567411 -1.819579 -0.375046 0.810812 0.478522 0.869933 -0.462862 -0.301760 -0.776776 -0.101611 0.219719 0.126034 -0.463183 0.443139 -0.499489 -0.162987 -0.243821 -0.082756 0.204558 0.210153 0.170278 0.172745 0.157517 0.166158 0.167763 0.163765 0.203867 0.252004 0.202816 0.176561 0.185832 0.196147 0.163203 0.168542 0.167471 0.163269 -0.00000 2.2044 4.1583 -4.0358 6.1999 -179.4856 -184.6018 -199.2255 6.6207 8.8181 -9.4630 8.2854 3.1692 -11.4545 6.6207 8.8181 -9.4630 -53.8743 76.3891 -29.8990 91.5496 -25.6283 -107.5193 67.8803 -51.4202 -3.8162 12.5121 -7388.7162 -7079.0686 -1614.1325 114.7126 362.5717 -11.5136 -226.1281 148.2398 -92.8388 -2451.0725 -1681.4188 -1526.1414 -120.4208 114.2620 203.6053 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON05 ALCAMI 2024-09-19T00:00:00.000 0 Wavefunction CyfluthrinCONF22 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2150.2244747 RMSD=3.969e-10 Dipole=-1.1140024,1.4464657,1.6175695 Quadrupole=8.0391624,0.6799305,-8.7190929,-3.7241365,4.7575792,8.2255921 PG=C01 [X(C22H18Cl2F1N1O3)] 0 -2.3496516273 -0.7818781684 -1.6436396166 0 -4.4893198193 -1.2260258563 0.3088202161 0 3.7578808449 -3.1127092147 0.618363657 0 1.050330092 2.4788587001 -0.1499013739 0 1.2870022972 2.4783503464 2.0923158696 0 1.6083839146 -2.5161975715 -0.9432746931 0 3.0641743606 3.0807386494 -2.7199858428 0 -1.8471580758 3.3174120132 0.2846281254 0 -1.7470497636 1.8237863878 0.076008575 0 -0.9096219408 2.5008995443 1.1789490006 0 -3.0575718471 3.9075530367 0.986160827 0 -1.3047551501 4.2218531868 -0.8059399843 0 -2.8153053727 0.8915484268 0.4633990557 0 0.5610873105 2.4945780085 1.1151172435 0 -3.1521925093 -0.2138383966 -0.1989873767 0 2.4758434839 2.2905801564 -0.2915512669 0 2.8557282118 0.8372064426 -0.0770880087 0 2.7869405636 2.7407485308 -1.6529118052 0 2.0592683526 -0.1642349675 -0.6328575513 0 3.9678305684 0.5084813355 0.695995215 0 2.363062646 -1.4959153967 -0.3929834689 0 4.2897828073 -0.8279844777 0.9224335867 0 3.4768669387 -1.8088165288 0.3831396294 0 0.4114099598 -2.8717733368 -0.3168080866 0 -0.0728958295 -2.2391656026 0.8252532718 0 -0.2872308665 -3.9189408403 -0.9137684121 0 -1.2845744817 -2.6683341618 1.3687026023 0 -1.491967291 -4.3370193486 -0.3560950937 0 -1.9967753763 -3.7143490606 0.7869930797 0 -1.1665305534 1.5353866489 -0.7906880102 0 -1.2564297261 2.3627242637 2.1951184338 0 -2.8124242347 4.9045753856 1.3632291264 0 -3.8858806828 4.0079382885 0.2782554485 0 -3.3983081362 3.30583524 1.8296544554 0 -2.1175960636 4.4748491536 -1.4932105433 0 -0.9284451089 5.1538826053 -0.3730887946 0 -0.5041911624 3.7598549615 -1.3802174133 0 -3.3931247117 1.1196137326 1.3515488325 0 3.0144676416 2.9333785979 0.4082811771 0 1.1846122238 0.0752572552 -1.2256490209 0 4.5774013283 1.2906463455 1.1319763964 0 5.1444551298 -1.1132963213 1.5228136969 0 0.4697631537 -1.4218513308 1.2814921908 0 0.1164740889 -4.3882006896 -1.8030999154 0 -1.6723597935 -2.1680508624 2.2485633896 0 -2.0389650468 -5.1495263269 -0.8208866014 0 -2.9406652382 -4.0337537352 1.2111387564 Gaussian 16 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H18Cl2FNO3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3497,-.7819,-1.6436;-4.4893,-1.226,.3088;3.7579,-3.1127,.6184;1.0503,2.4789,-.1499;1.287,2.4783,2.0923;1.6084,-2.5162,-.9433;3.0642,3.0807,-2.72;-1.8472,3.3174,.2846;-1.747,1.8238,.076;-.9096,2.5009,1.1789;-3.0576,3.9076,.9862;-1.3048,4.2219,-.8059;-2.8153,.8915,.4634;.5611,2.4946,1.1151;-3.1522,-.2138,-.199;2.4758,2.2906,-.2916;2.8557,.8372,-.0771;2.7869,2.7407,-1.6529;2.0593,-.1642,-.6329;3.9678,.5085,.696;2.3631,-1.4959,-.393;4.2898,-.828,.9224;3.4769,-1.8088,.3831;.4114,-2.8718,-.3168;-.0729,-2.2392,.8253;-.2872,-3.9189,-.9138;-1.2846,-2.6683,1.3687;-1.492,-4.337,-.3561;-1.9968,-3.7143,.787;-1.1665,1.5354,-.7907;-1.2564,2.3627,2.1951;-2.8124,4.9046,1.3632;-3.8859,4.0079,.2783;-3.3983,3.3058,1.8297;-2.1176,4.4748,-1.4932;-.9284,5.1539,-.3731;-.5042,3.7599,-1.3802;-3.3931,1.1196,1.3515;3.0145,2.9334,.4083;1.1846,.0753,-1.2256;4.5774,1.2906,1.132;5.1445,-1.1133,1.5228;.4698,-1.4219,1.2815;.1165,-4.3882,-1.8031;-1.6724,-2.1681,2.2486;-2.039,-5.1495,-.8209;-2.9407,-4.0338,1.2111; oldchk=opt-b3lyp-pople.chk #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 Cyfluthrin CONF22 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 791 A 762 A 762 1222 791 112 112 3136.7477443529 47 47 47 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 -0.0616313230 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.930452 0.000000 6.917470 8.465915 0.000000 4.942017 6.680143 6.259928 0.000000 6.149122 7.090075 6.287903 2.254673 0.000000 4.377719 6.357222 2.723027 5.088364 5.853512 0.000000 6.737050 9.207451 7.069979 3.320115 5.165216 6.049936 0.000000 4.557949 5.255895 8.536645 3.047528 3.714124 6.890538 5.762370 0.000000 3.179592 4.107992 7.414000 2.881925 3.701273 5.579725 5.704857 1.511443 0.000000 4.562600 5.240356 7.322052 2.368067 2.379056 6.001287 5.597228 1.531495 1.541507 0.000000 5.422893 5.372367 9.791310 4.495182 4.705478 8.170584 7.203813 1.518393 2.624486 2.574787 0.000000 5.179853 6.408083 9.025227 3.002473 4.261091 7.342109 4.904412 1.517087 2.593103 2.656614 2.526416 0.000000 2.730715 2.703764 7.698368 4.223604 4.690441 5.758515 7.035252 2.618030 1.469799 2.594928 3.070547 3.870906 0.000000 5.178639 6.324525 6.473633 1.356421 1.217429 5.517398 4.617039 2.677016 2.618627 1.472107 3.886878 3.186739 3.794004 0.000000 1.747501 1.752228 7.537946 4.991415 5.674892 5.340216 7.473479 3.795620 2.490374 3.781221 4.289452 4.843220 1.331964 4.780255 0.000000 5.878226 7.825629 5.627353 1.444854 2.670473 4.927712 2.620645 4.480481 4.264484 3.697023 5.904730 4.276370 5.524807 2.384664 6.160801 0.000000 5.671992 7.639083 4.110884 2.441267 3.140154 3.681232 3.473010 5.329109 4.709814 4.303878 6.747195 5.412641 5.696991 3.071418 6.100382 1.517433 0.000000 6.228448 8.516317 6.353297 2.311589 4.042944 5.433973 1.153733 5.055835 4.938325 4.662782 6.518011 4.433171 6.267653 3.560479 6.790934 1.467220 2.472130 0.000000 4.565275 6.700609 3.625512 2.870043 3.873787 2.414826 3.986953 5.312609 4.352330 4.381768 6.736671 5.530315 5.106655 3.516994 5.229725 2.513194 1.395032 3.163692 0.000000 6.859264 8.641864 3.628102 3.620737 3.607899 4.171676 4.370587 6.470966 5.896971 5.290796 7.809876 6.621563 6.797924 3.965620 7.212314 2.525302 1.393732 3.448896 2.420952 0.000000 4.927846 6.893512 2.362702 4.192992 4.809304 1.383234 5.181917 6.430648 5.304093 5.399626 7.777068 6.805608 5.766183 4.630931 5.665633 3.789533 2.405404 4.440317 1.386796 2.789043 0.000000 7.118212 8.809518 2.365448 4.751754 4.617052 3.677068 5.481556 7.433246 6.647682 6.179084 8.741453 7.732205 7.324601 4.997971 7.551010 3.806518 2.414211 4.650462 2.799051 1.393222 2.426665 0.000000 6.253859 7.987822 1.354413 4.955439 5.108482 2.398123 5.805812 7.391425 6.370199 6.200665 8.702839 7.787605 6.847616 5.249454 6.843044 4.273442 2.756639 5.031903 2.397183 2.389308 1.393138 1.383366 0.000000 3.708316 5.207403 3.483025 5.391228 5.932484 1.397012 6.945849 6.615805 5.182811 5.731320 7.725984 7.314644 5.018267 5.556126 4.447220 5.559894 4.448448 6.239288 3.185293 5.009992 2.389087 4.555718 3.319161 0.000000 3.660975 4.560478 3.934556 4.946950 5.070476 2.455838 7.121187 5.857972 4.457773 4.826327 6.834935 6.776653 4.177693 4.784797 3.825322 5.316194 4.342249 6.254559 3.313238 4.888122 2.823192 4.586267 3.602982 1.392497 0.000000 3.824585 5.138489 4.400042 6.580608 7.241553 2.358371 7.968052 7.498955 6.007466 6.780943 8.516955 8.204847 5.606118 6.780062 4.737795 6.824946 5.761871 7.372132 4.436529 6.348146 3.628543 5.820198 4.505888 1.393205 2.427299 0.000000 3.710433 3.670694 5.117307 5.852481 5.798705 3.706426 8.287390 6.109081 4.697243 5.186287 6.821448 7.225245 3.979381 5.488755 3.459797 6.441119 5.614377 7.413876 4.632282 6.175148 4.217032 5.887232 4.937755 2.399729 1.395596 2.787182 0.000000 3.877167 4.370871 5.478085 7.277499 7.756717 3.643124 9.020507 7.689409 6.181206 7.032256 8.498573 8.572730 5.455338 7.283558 4.447657 7.724815 6.764090 8.371713 5.486347 7.375308 4.788997 6.883066 5.623841 2.402360 2.794698 1.391826 2.408827 0.000000 3.825164 3.554318 5.788478 6.965518 7.129978 4.174514 9.169805 7.051271 5.589169 6.321776 7.697944 8.124016 4.689243 6.723177 3.815851 7.564837 6.708956 8.396747 5.574117 7.308700 5.032095 6.918834 5.809898 2.779868 2.424653 2.420122 1.392754 1.396138 0.000000 2.738068 4.458166 6.916650 2.493034 3.901374 4.913122 4.899915 2.189788 1.082285 2.208549 3.515736 2.690063 2.169267 2.745324 2.711596 3.753178 4.144303 4.222116 3.649576 5.443016 4.669581 6.188026 5.841464 4.705052 4.249064 5.526120 4.727385 5.897451 5.544196 0.000000 5.081311 5.185444 7.590114 3.291466 2.548133 6.469973 6.583420 2.215934 2.240935 1.082575 2.663116 3.530587 2.755595 2.118291 3.995539 4.485376 4.939633 5.594558 5.037542 5.742690 5.889660 6.523866 6.564230 6.040814 4.945167 7.075581 5.098559 7.172917 6.281859 3.099614 0.000000 6.449122 6.442672 10.392333 4.805678 4.819070 8.940435 7.384676 2.148070 3.504743 3.071201 1.093769 2.728456 4.112674 4.153339 5.362287 6.126748 7.123620 6.718046 7.308255 8.108187 8.416426 9.137718 9.251237 8.584127 7.669907 9.455991 7.725498 9.492458 8.676589 4.324322 3.094215 0.000000 5.384795 5.268724 10.452100 5.185323 5.691149 8.616463 7.625773 2.152500 3.063661 3.455507 1.094213 2.807748 3.300348 4.771386 4.311549 6.614041 7.458492 7.061283 7.319970 8.608222 8.354176 9.520640 9.383799 8.133341 7.339235 8.786729 7.247654 8.704685 7.966257 3.827665 3.646245 1.770151 0.000000 5.465606 4.903163 9.688962 4.938918 4.765066 8.164078 7.906553 2.189362 2.828144 2.695347 1.090709 3.488325 2.834665 4.104329 4.069897 6.327394 6.988760 7.120737 6.920296 7.960551 7.822424 8.776005 8.690230 7.568626 6.543258 8.330820 6.353821 8.174648 7.234254 3.870596 2.368684 1.765441 1.771303 0.000000 5.263997 6.432135 9.826038 3.977966 5.332288 7.941038 5.504477 2.138576 3.102884 3.534984 2.711579 1.094102 4.141879 4.230862 4.972846 5.226347 6.322326 5.204526 6.301389 7.586640 7.545650 8.660825 8.619928 7.858286 7.391486 8.610557 7.740125 8.906934 8.501582 3.168360 4.336640 2.970976 2.546159 3.748099 0.000000 6.234371 7.338124 9.554118 3.334834 4.259683 8.098811 5.074137 2.156212 3.458517 3.073678 2.816749 1.094371 4.735762 3.391956 5.812727 4.449082 5.748154 4.611426 6.105431 6.833462 7.419854 8.043072 8.273925 8.136924 7.538246 9.111510 8.021704 9.507632 9.007367 3.650286 3.807076 2.574166 3.237879 3.790459 1.769135 0.000000 4.909425 6.602508 8.330169 2.360332 4.112069 6.636470 3.871616 2.184268 2.722802 2.880742 3.484439 1.088182 4.119145 2.993733 4.919091 3.496365 4.639944 3.456080 4.746404 5.906020 6.067858 7.023721 7.068830 6.778470 6.406119 7.696009 7.034712 8.220943 7.923909 2.394681 3.911632 3.763618 3.774639 4.345725 1.768349 1.771331 0.000000 3.698062 2.791228 8.341882 4.883256 4.929350 6.595485 7.881632 2.891133 2.198278 2.847021 2.831733 4.317399 1.083835 4.193116 2.059200 6.206104 6.416301 7.060316 5.942619 7.415315 6.558817 7.937528 7.530625 5.760996 4.752084 6.337608 4.335300 6.025387 5.063172 3.117654 2.611972 3.829267 3.120446 2.237896 4.580091 5.032330 4.772773 0.000000 6.840123 8.580056 6.095242 2.091887 2.455028 5.788061 3.132130 4.878337 4.900372 4.022368 6.176781 4.667996 6.177245 2.590606 6.949924 1.092278 2.157480 2.082640 3.404642 2.621413 4.548076 4.004826 4.764752 6.403238 6.038286 7.720318 7.126244 8.587835 8.333562 4.568660 4.664654 6.224967 6.984726 6.578960 5.685937 4.592139 4.032710 6.725826 0.000000 3.660658 6.020086 4.492797 2.636772 4.098077 2.641014 3.846910 4.688724 3.653260 4.006451 6.129822 4.854623 4.417981 3.423607 4.466037 2.729006 2.166192 3.139244 1.083412 3.409795 2.133228 3.882292 3.375258 3.179438 3.338275 4.268162 4.511634 5.233392 5.341636 2.801614 4.784646 6.782397 6.590721 6.385505 5.507502 5.566355 4.056132 5.356146 3.766558 0.000000 7.744899 9.445457 4.508320 3.936406 3.627619 5.254883 4.509091 6.789753 6.434127 5.619105 8.072316 6.851807 7.433599 4.192912 7.986336 2.728158 2.152116 3.614436 3.401810 1.083254 3.872173 2.148308 3.373218 6.064668 5.846274 7.415492 7.077593 8.409650 8.269752 6.062119 6.026044 8.229428 8.929706 8.255888 7.864715 6.892326 6.183097 7.975384 2.380140 4.306575 0.000000 8.142352 9.710618 2.595818 5.697667 5.301340 4.533599 6.318136 8.369405 7.629714 7.059214 9.631727 8.687878 8.276445 5.847242 8.521032 4.690393 3.406232 5.522388 3.881496 2.167542 3.398944 1.082739 2.136225 5.373841 5.382836 6.581169 6.616216 7.613461 7.635711 7.224704 7.314782 9.977584 10.455761 9.622977 9.646821 8.930403 8.005148 8.826409 4.706868 4.964581 2.500649 0.000000 4.112792 5.057365 3.756389 4.195412 4.066557 2.728303 6.558667 5.368657 4.111157 4.159470 6.397801 6.273571 4.100338 3.921025 4.095080 4.503440 3.555547 5.595290 2.787985 4.038003 2.528624 3.882544 3.162191 2.158760 1.081959 3.409936 2.153840 3.876633 3.403511 3.964422 4.258811 7.127630 7.032832 6.132983 7.011739 6.923359 5.906214 4.624484 5.119184 3.006343 4.924702 4.691075 0.000000 4.371815 5.972679 4.555240 7.124722 7.980847 2.543519 8.081749 8.221370 6.752226 7.576621 9.309891 8.783351 6.450434 7.489080 5.539193 7.242756 6.147155 7.614188 4.794351 6.712371 3.924398 6.125372 4.767086 2.143736 3.400361 1.083556 3.870557 2.164146 3.410056 6.144914 7.965275 10.244988 9.531319 9.205910 9.145532 9.705058 8.182595 7.252938 8.178881 4.625670 7.795117 6.860561 4.294037 0.000000 4.186818 3.547574 5.747821 5.895714 5.511015 4.590459 8.641240 5.829056 4.545364 4.850252 6.358100 7.091967 3.722134 5.292740 3.464009 6.598421 5.911329 7.694360 5.122784 6.433198 4.869720 6.253123 5.488478 3.379120 2.142231 3.870987 1.083889 3.394291 2.152318 4.817506 4.550140 7.218421 6.850155 5.754808 7.637226 7.812629 7.047889 3.817644 7.167815 5.026417 7.229721 6.936006 2.465914 4.954288 0.000000 4.455311 4.761757 6.310585 8.257495 8.816650 4.500284 9.868428 8.540960 7.036812 7.987726 9.291591 9.400109 6.224683 8.303055 5.097749 8.718880 7.768670 9.286445 6.456315 8.390207 5.736708 7.859258 6.560063 3.383281 3.878841 2.142788 3.394071 1.084161 2.155642 6.741670 8.132807 10.317634 9.406294 8.964726 9.648150 10.372753 9.057895 6.771657 9.611524 6.152532 9.437468 8.566540 4.960774 2.488027 4.294778 0.000000 4.367351 3.331043 6.787505 7.758518 7.813907 5.257216 10.105832 7.489581 6.084736 6.843089 7.945353 8.654470 4.983315 7.408820 4.077371 8.461315 7.680101 9.322131 6.585805 8.283996 6.094535 7.914524 6.842561 3.862801 3.404931 3.401342 2.152170 2.155671 1.082981 6.178203 6.687286 8.940543 8.150614 7.379808 8.965895 9.537896 8.566905 5.175097 9.200496 6.311879 9.212862 8.602057 4.296278 4.307826 2.483082 2.487396 0.000000 C22H18Cl2FNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3764,-.371,1.6939;4.6055,-.404,-.2081;-3.1478,-3.7655,-.717;-1.5278,2.2221,.1264;-1.7088,2.1924,-2.1208;-1.1802,-2.7957,.8964;-3.6763,2.4292,2.6491;1.1765,3.5792,-.2376;1.3467,2.0912,-.0344;.425,2.6106,-1.1555;2.2742,4.3852,-.909;.4528,4.3623,.8416;2.5761,1.3726,-.3982;-1.0208,2.335,-1.1266;3.0943,.3433,.2698;-2.8976,1.7753,.2338;-3,.2783,.0075;-3.317,2.1524,1.5883;-2.0467,-.564,.58;-4.0151,-.2434,-.7924;-2.0961,-1.9272,.3303;-4.0818,-1.6148,-1.0291;-3.1157,-2.4337,-.4726;.0757,-2.9223,.2978;.4621,-2.2046,-.8312;.9403,-3.8278,.9091;1.744,-2.4015,-1.3466;2.2137,-4.0149,.3793;2.6221,-3.3032,-.7502;.809,1.696,.8177;.8145,2.5446,-2.1635;1.8595,5.3229,-1.2898;3.0537,4.631,-.1815;2.7386,3.8613,-1.7454;1.1896,4.7554,1.5484;-.0777,5.2125,.4018;-.2627,3.758,1.3958;3.1227,1.7081,-1.2719;-3.5286,2.3131,-.4774;-1.2445,-.1723,1.1939;-4.7474,.4168,-1.2412;-4.8557,-2.0478,-1.6502;-.2103,-1.4975,-1.2986;.609,-4.3686,1.7876;2.0538,-1.8332,-2.216;2.8893,-4.7165,.8553;3.618,-3.4419,-1.1525; 0.1601022 0.1447780 0.0892013 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= 762 RedAO= T EigKep= 1.02D-06 NBF= 762 NBsUse= 761 1.00D-06 EigRej= 6.68D-07 NBFU= 761 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= 778 778 778 778 778 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2150.22447467565 -2150.22447468 1 2.143017987410e+03 -1.132849193910e+04 3.898545292619e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414311438 LenY= 1413684966 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 4.6051 269.23 0.0129 0.000 112 113 0.68584 112 115 0.12365 -2150.05523891 2 Singlet-A 4.8440 255.95 0.0082 0.000 112 113 -0.10337 112 114 -0.39446 112 115 0.56124 3 Singlet-A 4.8617 255.02 0.0336 0.000 111 113 0.64664 111 114 -0.22304 111 116 0.10267 4 Singlet-A 4.9295 251.51 0.0075 0.000 112 114 0.57207 112 115 0.38508 5 Singlet-A 5.0065 247.65 0.1224 0.000 111 113 0.25797 111 114 0.61093 111 115 0.10167 111 118 -0.10062 6 Singlet-A 5.1219 242.07 0.0540 0.000 108 113 0.21319 108 114 0.13125 108 115 -0.23992 109 113 0.41340 109 115 0.16753 110 113 -0.21466 110 115 -0.14954 111 116 0.14302 112 116 0.19120 7 Singlet-A 5.1414 241.15 0.0137 0.000 109 113 -0.16684 110 118 0.16294 110 119 -0.13539 112 114 -0.10539 112 116 0.55181 112 117 -0.20128 8 Singlet-A 5.1692 239.85 0.0272 0.000 111 113 -0.10122 111 115 0.26351 111 116 0.47613 111 117 0.36305 9 Singlet-A 5.2415 236.54 0.0017 0.000 111 114 -0.15473 111 115 0.63100 111 116 -0.15759 111 117 -0.18618 10 Singlet-A 5.3564 231.47 0.0061 0.000 109 113 0.16460 110 113 0.41574 112 116 0.25043 112 117 0.46680 PT56844.200S 2024-09-20T01:45:08.000 -101.56966 -101.56908 -24.70744 -19.19224 -19.17756 -19.13236 -14.33779 -10.32600 -10.29299 -10.28670 -10.27625 -10.25505 -10.24471 -10.23759 -10.21005 -10.20913 -10.20178 -10.20020 -10.19955 -10.19695 -10.19625 -10.19481 -10.17800 -10.17792 -10.17666 -10.17544 -10.17020 -10.16022 -10.15784 -9.48441 -9.48368 -7.24920 -7.24853 -7.23901 -7.23882 -7.23827 -7.23809 -1.24558 -1.13390 -1.09245 -1.04493 -0.93718 -0.92202 -0.89588 -0.88931 -0.86119 -0.84128 -0.82090 -0.78228 -0.77275 -0.75837 -0.75438 -0.74102 -0.73174 -0.69252 -0.67214 -0.65715 -0.64254 -0.61721 -0.60724 -0.60136 -0.58450 -0.56631 -0.56316 -0.55275 -0.54450 -0.52862 -0.51164 -0.50600 -0.49891 -0.49174 -0.49106 -0.48584 -0.47582 -0.46977 -0.46297 -0.45556 -0.44477 -0.43994 -0.43803 -0.43297 -0.43013 -0.42459 -0.41933 -0.41383 -0.41047 -0.40413 -0.39986 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0.24191 0.24288 0.24556 0.24601 0.25088 0.25152 0.25599 0.25691 0.25886 0.26069 0.26431 0.26637 0.26784 0.26958 0.27090 0.27409 0.27545 0.27607 0.28041 0.28204 0.28569 0.28839 0.28947 0.29216 0.29522 0.29635 0.29965 0.30053 0.30509 0.31117 0.31543 0.31638 0.31749 0.32049 0.32349 0.32506 0.32942 0.33320 0.33917 0.33978 0.34293 0.34704 0.35012 0.35395 0.35783 0.36053 0.36159 0.36556 0.36970 0.37170 0.37571 0.38036 0.38328 0.38747 0.38794 0.39427 0.39790 0.40332 0.40697 0.40799 0.41158 0.42069 0.42695 0.43270 0.43996 0.44517 0.44945 0.45991 0.46368 0.47395 0.47680 0.48306 0.48645 0.49434 0.49683 0.50580 0.51267 0.51447 0.51813 0.52660 0.53158 0.53426 0.53835 0.54371 0.54960 0.55754 0.56228 0.56500 0.57201 0.57363 0.57763 0.58455 0.58785 0.59262 0.59772 0.60134 0.60476 0.60900 0.61425 0.61851 0.62128 0.62500 0.62892 0.63749 0.64091 0.64619 0.65188 0.65404 0.66121 0.66743 0.67130 0.67649 0.67822 0.68142 0.68486 0.69191 0.69288 0.69496 0.69637 0.70311 0.70705 0.71254 0.71367 0.71661 0.72190 0.72544 0.72741 0.72925 0.73414 0.73868 0.73921 0.74535 0.74855 0.75409 0.75751 0.75984 0.76826 0.76891 0.77565 0.77893 0.78265 0.78487 0.79091 0.79316 0.79823 0.80789 0.81323 0.81729 0.82075 0.82764 0.82976 0.83810 0.84350 0.84589 0.84845 0.85409 0.85661 0.86655 0.86949 0.87389 0.87639 0.88407 0.89182 0.89693 0.90577 0.90636 0.91158 0.91598 0.92174 0.92850 0.93449 0.94540 0.94912 0.95233 0.95457 0.96107 0.96483 0.97268 0.98183 0.98979 0.99355 1.00605 1.01061 1.01118 1.01912 1.02310 1.02982 1.03536 1.03990 1.04333 1.05004 1.05378 1.06890 1.07098 1.07689 1.08419 1.08855 1.09291 1.09682 1.10786 1.11219 1.11701 1.12276 1.12965 1.13436 1.15166 1.15724 1.16441 1.17575 1.19315 1.19461 1.20150 1.21166 1.21845 1.23193 1.24546 1.25245 1.25601 1.27321 1.27816 1.28700 1.30028 1.31136 1.32044 1.32367 1.33431 1.34327 1.35668 1.36848 1.37640 1.38945 1.39698 1.39892 1.42512 1.42788 1.44207 1.44970 1.45661 1.46080 1.47356 1.47970 1.49065 1.49253 1.50262 1.50429 1.51086 1.51592 1.51999 1.52673 1.52849 1.53164 1.54193 1.55393 1.55595 1.57570 1.57711 1.58021 1.58686 1.59258 1.59561 1.59952 1.60797 1.61086 1.62266 1.62851 1.63213 1.63479 1.64517 1.64852 1.65222 1.66889 1.67049 1.67486 1.68049 1.69053 1.70029 1.70745 1.71481 1.71635 1.73090 1.73549 1.73871 1.74978 1.75407 1.76081 1.76456 1.76931 1.77220 1.79201 1.79639 1.80448 1.81556 1.81817 1.82790 1.83786 1.84148 1.84500 1.85086 1.86686 1.87187 1.88526 1.89675 1.90848 1.91786 1.92572 1.92940 1.93435 1.93662 1.94377 1.94920 1.96450 1.96725 1.97600 1.98060 1.98855 1.99379 1.99783 2.00739 2.01629 2.01874 2.02729 2.03132 2.04524 2.05050 2.05680 2.06568 2.07130 2.07594 2.08286 2.09792 2.10251 2.10697 2.11209 2.13263 2.14319 2.14664 2.15706 2.17114 2.18746 2.20270 2.20752 2.21912 2.23008 2.23552 2.24416 2.25745 2.28219 2.28332 2.30624 2.32257 2.32667 2.33829 2.33913 2.35087 2.35419 2.36223 2.38421 2.40589 2.41526 2.42035 2.42874 2.44732 2.45446 2.46388 2.47819 2.48758 2.49580 2.50258 2.51913 2.53605 2.53850 2.55155 2.56607 2.56959 2.57986 2.58869 2.60901 2.62403 2.63008 2.63826 2.64324 2.65402 2.65560 2.67360 2.69315 2.69631 2.71065 2.72731 2.72974 2.73472 2.73769 2.74339 2.75614 2.75987 2.76603 2.76873 2.77871 2.78147 2.79054 2.79259 2.80395 2.80972 2.81880 2.82365 2.82680 2.82932 2.84014 2.84393 2.85173 2.85853 2.87182 2.88522 2.88987 2.90015 2.90560 2.91135 2.92532 2.93802 2.94303 2.95393 2.95757 2.97115 2.97396 2.98163 2.99607 3.01204 3.02369 3.03867 3.05771 3.06629 3.07748 3.08256 3.09757 3.10468 3.10886 3.12096 3.12586 3.14571 3.14973 3.15903 3.17318 3.17987 3.19182 3.19753 3.21693 3.23264 3.24514 3.27020 3.30881 3.32492 3.34351 3.35781 3.37586 3.39657 3.39763 3.41021 3.42072 3.45651 3.46491 3.52755 3.55916 3.56529 3.58541 3.59869 3.63893 3.64455 3.67027 3.68974 3.70183 3.72198 3.78074 3.78574 3.79584 3.81474 3.83571 3.84832 3.86002 3.89073 3.90949 3.96860 3.97210 3.98064 4.00358 4.01109 4.03902 4.07792 4.09416 4.10568 4.13790 4.16540 4.16888 4.18265 4.19178 4.23451 4.25788 4.31118 4.33581 4.53986 4.56143 4.63554 4.84814 4.84976 4.87667 5.11961 5.13938 5.16731 5.24485 5.42137 5.44043 5.64965 5.87116 5.89575 6.34879 6.46448 6.75118 9.79734 9.84932 23.53795 23.56295 23.65341 23.77671 23.80176 23.86950 23.88276 23.92294 23.95417 23.95574 23.97199 23.98802 23.99997 24.01969 24.04391 24.08234 24.08864 24.10181 24.17117 24.18740 24.20031 24.35301 25.95811 26.02677 26.15122 26.21602 26.61460 26.70296 35.87238 49.93166 49.98695 50.02297 66.81256 215.79518 215.85613 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl F O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.059337 0.145777 -0.172588 0.140436 -0.290446 -0.083554 -0.332986 0.593973 0.375803 -0.270004 -0.549275 -0.567411 -1.819579 -0.375046 0.810812 0.478522 0.869933 -0.462862 -0.301760 -0.776776 -0.101611 0.219719 0.126034 -0.463183 0.443139 -0.499489 -0.162987 -0.243821 -0.082756 0.204558 0.210153 0.170278 0.172745 0.157517 0.166158 0.167763 0.163765 0.203867 0.252004 0.202816 0.176561 0.185832 0.196147 0.163203 0.168542 0.167471 0.163269 -0.00000 2.2044 4.1583 -4.0358 6.1999 -179.4856 -184.6018 -199.2255 6.6207 8.8181 -9.4630 8.2854 3.1692 -11.4545 6.6207 8.8181 -9.4630 -53.8743 76.3891 -29.8990 91.5496 -25.6283 -107.5193 67.8803 -51.4202 -3.8162 12.5121 -7388.7162 -7079.0686 -1614.1326 114.7126 362.5717 -11.5136 -226.1281 148.2398 -92.8388 -2451.0725 -1681.4188 -1526.1414 -120.4208 114.2620 203.6053 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON05 ALCAMI 2024-09-20T00:00:00.000 0 Electronic spectrum Cyfluthrin CONF22 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2150.2244747 RMSD=5.828e-09 PG=C01 [X(C22H18Cl2F1N1O3)] 0 -2.3496516273 -0.7818781684 -1.6436396166 0 -4.4893198193 -1.2260258563 0.3088202161 0 3.7578808449 -3.1127092147 0.618363657 0 1.050330092 2.4788587001 -0.1499013739 0 1.2870022972 2.4783503464 2.0923158696 0 1.6083839146 -2.5161975715 -0.9432746931 0 3.0641743606 3.0807386494 -2.7199858428 0 -1.8471580758 3.3174120132 0.2846281254 0 -1.7470497636 1.8237863878 0.076008575 0 -0.9096219408 2.5008995443 1.1789490006 0 -3.0575718471 3.9075530367 0.986160827 0 -1.3047551501 4.2218531868 -0.8059399843 0 -2.8153053727 0.8915484268 0.4633990557 0 0.5610873105 2.4945780085 1.1151172435 0 -3.1521925093 -0.2138383966 -0.1989873767 0 2.4758434839 2.2905801564 -0.2915512669 0 2.8557282118 0.8372064426 -0.0770880087 0 2.7869405636 2.7407485308 -1.6529118052 0 2.0592683526 -0.1642349675 -0.6328575513 0 3.9678305684 0.5084813355 0.695995215 0 2.363062646 -1.4959153967 -0.3929834689 0 4.2897828073 -0.8279844777 0.9224335867 0 3.4768669387 -1.8088165288 0.3831396294 0 0.4114099598 -2.8717733368 -0.3168080866 0 -0.0728958295 -2.2391656026 0.8252532718 0 -0.2872308665 -3.9189408403 -0.9137684121 0 -1.2845744817 -2.6683341618 1.3687026023 0 -1.491967291 -4.3370193486 -0.3560950937 0 -1.9967753763 -3.7143490606 0.7869930797 0 -1.1665305534 1.5353866489 -0.7906880102 0 -1.2564297261 2.3627242637 2.1951184338 0 -2.8124242347 4.9045753856 1.3632291264 0 -3.8858806828 4.0079382885 0.2782554485 0 -3.3983081362 3.30583524 1.8296544554 0 -2.1175960636 4.4748491536 -1.4932105433 0 -0.9284451089 5.1538826053 -0.3730887946 0 -0.5041911624 3.7598549615 -1.3802174133 0 -3.3931247117 1.1196137326 1.3515488325 0 3.0144676416 2.9333785979 0.4082811771 0 1.1846122238 0.0752572552 -1.2256490209 0 4.5774013283 1.2906463455 1.1319763964 0 5.1444551298 -1.1132963213 1.5228136969 0 0.4697631537 -1.4218513308 1.2814921908 0 0.1164740889 -4.3882006896 -1.8030999154 0 -1.6723597935 -2.1680508624 2.2485633896 0 -2.0389650468 -5.1495263269 -0.8208866014 0 -2.9406652382 -4.0337537352 1.2111387564 Gaussian 16 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H18Cl2FNO3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3497,-.7819,-1.6436;-4.4893,-1.226,.3088;3.7579,-3.1127,.6184;1.0503,2.4789,-.1499;1.287,2.4783,2.0923;1.6084,-2.5162,-.9433;3.0642,3.0807,-2.72;-1.8472,3.3174,.2846;-1.747,1.8238,.076;-.9096,2.5009,1.1789;-3.0576,3.9076,.9862;-1.3048,4.2219,-.8059;-2.8153,.8915,.4634;.5611,2.4946,1.1151;-3.1522,-.2138,-.199;2.4758,2.2906,-.2916;2.8557,.8372,-.0771;2.7869,2.7407,-1.6529;2.0593,-.1642,-.6329;3.9678,.5085,.696;2.3631,-1.4959,-.393;4.2898,-.828,.9224;3.4769,-1.8088,.3831;.4114,-2.8718,-.3168;-.0729,-2.2392,.8253;-.2872,-3.9189,-.9138;-1.2846,-2.6683,1.3687;-1.492,-4.337,-.3561;-1.9968,-3.7143,.787;-1.1665,1.5354,-.7907;-1.2564,2.3627,2.1951;-2.8124,4.9046,1.3632;-3.8859,4.0079,.2783;-3.3983,3.3058,1.8297;-2.1176,4.4748,-1.4932;-.9284,5.1539,-.3731;-.5042,3.7599,-1.3802;-3.3931,1.1196,1.3515;3.0145,2.9334,.4083;1.1846,.0753,-1.2256;4.5774,1.2906,1.132;5.1445,-1.1133,1.5228;.4698,-1.4219,1.2815;.1165,-4.3882,-1.8031;-1.6724,-2.1681,2.2486;-2.039,-5.1495,-.8209;-2.9407,-4.0338,1.2111; oldchk=opt-b3lyp-pople.chk #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 Cyfluthrin CONF22 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1483 A 1309 A 1309 1914 1483 112 112 3136.7477443529 47 47 47 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 -0.0616313230 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.930452 0.000000 6.917470 8.465915 0.000000 4.942017 6.680143 6.259928 0.000000 6.149122 7.090075 6.287903 2.254673 0.000000 4.377719 6.357222 2.723027 5.088364 5.853512 0.000000 6.737050 9.207451 7.069979 3.320115 5.165216 6.049936 0.000000 4.557949 5.255895 8.536645 3.047528 3.714124 6.890538 5.762370 0.000000 3.179592 4.107992 7.414000 2.881925 3.701273 5.579725 5.704857 1.511443 0.000000 4.562600 5.240356 7.322052 2.368067 2.379056 6.001287 5.597228 1.531495 1.541507 0.000000 5.422893 5.372367 9.791310 4.495182 4.705478 8.170584 7.203813 1.518393 2.624486 2.574787 0.000000 5.179853 6.408083 9.025227 3.002473 4.261091 7.342109 4.904412 1.517087 2.593103 2.656614 2.526416 0.000000 2.730715 2.703764 7.698368 4.223604 4.690441 5.758515 7.035252 2.618030 1.469799 2.594928 3.070547 3.870906 0.000000 5.178639 6.324525 6.473633 1.356421 1.217429 5.517398 4.617039 2.677016 2.618627 1.472107 3.886878 3.186739 3.794004 0.000000 1.747501 1.752228 7.537946 4.991415 5.674892 5.340216 7.473479 3.795620 2.490374 3.781221 4.289452 4.843220 1.331964 4.780255 0.000000 5.878226 7.825629 5.627353 1.444854 2.670473 4.927712 2.620645 4.480481 4.264484 3.697023 5.904730 4.276370 5.524807 2.384664 6.160801 0.000000 5.671992 7.639083 4.110884 2.441267 3.140154 3.681232 3.473010 5.329109 4.709814 4.303878 6.747195 5.412641 5.696991 3.071418 6.100382 1.517433 0.000000 6.228448 8.516317 6.353297 2.311589 4.042944 5.433973 1.153733 5.055835 4.938325 4.662782 6.518011 4.433171 6.267653 3.560479 6.790934 1.467220 2.472130 0.000000 4.565275 6.700609 3.625512 2.870043 3.873787 2.414826 3.986953 5.312609 4.352330 4.381768 6.736671 5.530315 5.106655 3.516994 5.229725 2.513194 1.395032 3.163692 0.000000 6.859264 8.641864 3.628102 3.620737 3.607899 4.171676 4.370587 6.470966 5.896971 5.290796 7.809876 6.621563 6.797924 3.965620 7.212314 2.525302 1.393732 3.448896 2.420952 0.000000 4.927846 6.893512 2.362702 4.192992 4.809304 1.383234 5.181917 6.430648 5.304093 5.399626 7.777068 6.805608 5.766183 4.630931 5.665633 3.789533 2.405404 4.440317 1.386796 2.789043 0.000000 7.118212 8.809518 2.365448 4.751754 4.617052 3.677068 5.481556 7.433246 6.647682 6.179084 8.741453 7.732205 7.324601 4.997971 7.551010 3.806518 2.414211 4.650462 2.799051 1.393222 2.426665 0.000000 6.253859 7.987822 1.354413 4.955439 5.108482 2.398123 5.805812 7.391425 6.370199 6.200665 8.702839 7.787605 6.847616 5.249454 6.843044 4.273442 2.756639 5.031903 2.397183 2.389308 1.393138 1.383366 0.000000 3.708316 5.207403 3.483025 5.391228 5.932484 1.397012 6.945849 6.615805 5.182811 5.731320 7.725984 7.314644 5.018267 5.556126 4.447220 5.559894 4.448448 6.239288 3.185293 5.009992 2.389087 4.555718 3.319161 0.000000 3.660975 4.560478 3.934556 4.946950 5.070476 2.455838 7.121187 5.857972 4.457773 4.826327 6.834935 6.776653 4.177693 4.784797 3.825322 5.316194 4.342249 6.254559 3.313238 4.888122 2.823192 4.586267 3.602982 1.392497 0.000000 3.824585 5.138489 4.400042 6.580608 7.241553 2.358371 7.968052 7.498955 6.007466 6.780943 8.516955 8.204847 5.606118 6.780062 4.737795 6.824946 5.761871 7.372132 4.436529 6.348146 3.628543 5.820198 4.505888 1.393205 2.427299 0.000000 3.710433 3.670694 5.117307 5.852481 5.798705 3.706426 8.287390 6.109081 4.697243 5.186287 6.821448 7.225245 3.979381 5.488755 3.459797 6.441119 5.614377 7.413876 4.632282 6.175148 4.217032 5.887232 4.937755 2.399729 1.395596 2.787182 0.000000 3.877167 4.370871 5.478085 7.277499 7.756717 3.643124 9.020507 7.689409 6.181206 7.032256 8.498573 8.572730 5.455338 7.283558 4.447657 7.724815 6.764090 8.371713 5.486347 7.375308 4.788997 6.883066 5.623841 2.402360 2.794698 1.391826 2.408827 0.000000 3.825164 3.554318 5.788478 6.965518 7.129978 4.174514 9.169805 7.051271 5.589169 6.321776 7.697944 8.124016 4.689243 6.723177 3.815851 7.564837 6.708956 8.396747 5.574117 7.308700 5.032095 6.918834 5.809898 2.779868 2.424653 2.420122 1.392754 1.396138 0.000000 2.738068 4.458166 6.916650 2.493034 3.901374 4.913122 4.899915 2.189788 1.082285 2.208549 3.515736 2.690063 2.169267 2.745324 2.711596 3.753178 4.144303 4.222116 3.649576 5.443016 4.669581 6.188026 5.841464 4.705052 4.249064 5.526120 4.727385 5.897451 5.544196 0.000000 5.081311 5.185444 7.590114 3.291466 2.548133 6.469973 6.583420 2.215934 2.240935 1.082575 2.663116 3.530587 2.755595 2.118291 3.995539 4.485376 4.939633 5.594558 5.037542 5.742690 5.889660 6.523866 6.564230 6.040814 4.945167 7.075581 5.098559 7.172917 6.281859 3.099614 0.000000 6.449122 6.442672 10.392333 4.805678 4.819070 8.940435 7.384676 2.148070 3.504743 3.071201 1.093769 2.728456 4.112674 4.153339 5.362287 6.126748 7.123620 6.718046 7.308255 8.108187 8.416426 9.137718 9.251237 8.584127 7.669907 9.455991 7.725498 9.492458 8.676589 4.324322 3.094215 0.000000 5.384795 5.268724 10.452100 5.185323 5.691149 8.616463 7.625773 2.152500 3.063661 3.455507 1.094213 2.807748 3.300348 4.771386 4.311549 6.614041 7.458492 7.061283 7.319970 8.608222 8.354176 9.520640 9.383799 8.133341 7.339235 8.786729 7.247654 8.704685 7.966257 3.827665 3.646245 1.770151 0.000000 5.465606 4.903163 9.688962 4.938918 4.765066 8.164078 7.906553 2.189362 2.828144 2.695347 1.090709 3.488325 2.834665 4.104329 4.069897 6.327394 6.988760 7.120737 6.920296 7.960551 7.822424 8.776005 8.690230 7.568626 6.543258 8.330820 6.353821 8.174648 7.234254 3.870596 2.368684 1.765441 1.771303 0.000000 5.263997 6.432135 9.826038 3.977966 5.332288 7.941038 5.504477 2.138576 3.102884 3.534984 2.711579 1.094102 4.141879 4.230862 4.972846 5.226347 6.322326 5.204526 6.301389 7.586640 7.545650 8.660825 8.619928 7.858286 7.391486 8.610557 7.740125 8.906934 8.501582 3.168360 4.336640 2.970976 2.546159 3.748099 0.000000 6.234371 7.338124 9.554118 3.334834 4.259683 8.098811 5.074137 2.156212 3.458517 3.073678 2.816749 1.094371 4.735762 3.391956 5.812727 4.449082 5.748154 4.611426 6.105431 6.833462 7.419854 8.043072 8.273925 8.136924 7.538246 9.111510 8.021704 9.507632 9.007367 3.650286 3.807076 2.574166 3.237879 3.790459 1.769135 0.000000 4.909425 6.602508 8.330169 2.360332 4.112069 6.636470 3.871616 2.184268 2.722802 2.880742 3.484439 1.088182 4.119145 2.993733 4.919091 3.496365 4.639944 3.456080 4.746404 5.906020 6.067858 7.023721 7.068830 6.778470 6.406119 7.696009 7.034712 8.220943 7.923909 2.394681 3.911632 3.763618 3.774639 4.345725 1.768349 1.771331 0.000000 3.698062 2.791228 8.341882 4.883256 4.929350 6.595485 7.881632 2.891133 2.198278 2.847021 2.831733 4.317399 1.083835 4.193116 2.059200 6.206104 6.416301 7.060316 5.942619 7.415315 6.558817 7.937528 7.530625 5.760996 4.752084 6.337608 4.335300 6.025387 5.063172 3.117654 2.611972 3.829267 3.120446 2.237896 4.580091 5.032330 4.772773 0.000000 6.840123 8.580056 6.095242 2.091887 2.455028 5.788061 3.132130 4.878337 4.900372 4.022368 6.176781 4.667996 6.177245 2.590606 6.949924 1.092278 2.157480 2.082640 3.404642 2.621413 4.548076 4.004826 4.764752 6.403238 6.038286 7.720318 7.126244 8.587835 8.333562 4.568660 4.664654 6.224967 6.984726 6.578960 5.685937 4.592139 4.032710 6.725826 0.000000 3.660658 6.020086 4.492797 2.636772 4.098077 2.641014 3.846910 4.688724 3.653260 4.006451 6.129822 4.854623 4.417981 3.423607 4.466037 2.729006 2.166192 3.139244 1.083412 3.409795 2.133228 3.882292 3.375258 3.179438 3.338275 4.268162 4.511634 5.233392 5.341636 2.801614 4.784646 6.782397 6.590721 6.385505 5.507502 5.566355 4.056132 5.356146 3.766558 0.000000 7.744899 9.445457 4.508320 3.936406 3.627619 5.254883 4.509091 6.789753 6.434127 5.619105 8.072316 6.851807 7.433599 4.192912 7.986336 2.728158 2.152116 3.614436 3.401810 1.083254 3.872173 2.148308 3.373218 6.064668 5.846274 7.415492 7.077593 8.409650 8.269752 6.062119 6.026044 8.229428 8.929706 8.255888 7.864715 6.892326 6.183097 7.975384 2.380140 4.306575 0.000000 8.142352 9.710618 2.595818 5.697667 5.301340 4.533599 6.318136 8.369405 7.629714 7.059214 9.631727 8.687878 8.276445 5.847242 8.521032 4.690393 3.406232 5.522388 3.881496 2.167542 3.398944 1.082739 2.136225 5.373841 5.382836 6.581169 6.616216 7.613461 7.635711 7.224704 7.314782 9.977584 10.455761 9.622977 9.646821 8.930403 8.005148 8.826409 4.706868 4.964581 2.500649 0.000000 4.112792 5.057365 3.756389 4.195412 4.066557 2.728303 6.558667 5.368657 4.111157 4.159470 6.397801 6.273571 4.100338 3.921025 4.095080 4.503440 3.555547 5.595290 2.787985 4.038003 2.528624 3.882544 3.162191 2.158760 1.081959 3.409936 2.153840 3.876633 3.403511 3.964422 4.258811 7.127630 7.032832 6.132983 7.011739 6.923359 5.906214 4.624484 5.119184 3.006343 4.924702 4.691075 0.000000 4.371815 5.972679 4.555240 7.124722 7.980847 2.543519 8.081749 8.221370 6.752226 7.576621 9.309891 8.783351 6.450434 7.489080 5.539193 7.242756 6.147155 7.614188 4.794351 6.712371 3.924398 6.125372 4.767086 2.143736 3.400361 1.083556 3.870557 2.164146 3.410056 6.144914 7.965275 10.244988 9.531319 9.205910 9.145532 9.705058 8.182595 7.252938 8.178881 4.625670 7.795117 6.860561 4.294037 0.000000 4.186818 3.547574 5.747821 5.895714 5.511015 4.590459 8.641240 5.829056 4.545364 4.850252 6.358100 7.091967 3.722134 5.292740 3.464009 6.598421 5.911329 7.694360 5.122784 6.433198 4.869720 6.253123 5.488478 3.379120 2.142231 3.870987 1.083889 3.394291 2.152318 4.817506 4.550140 7.218421 6.850155 5.754808 7.637226 7.812629 7.047889 3.817644 7.167815 5.026417 7.229721 6.936006 2.465914 4.954288 0.000000 4.455311 4.761757 6.310585 8.257495 8.816650 4.500284 9.868428 8.540960 7.036812 7.987726 9.291591 9.400109 6.224683 8.303055 5.097749 8.718880 7.768670 9.286445 6.456315 8.390207 5.736708 7.859258 6.560063 3.383281 3.878841 2.142788 3.394071 1.084161 2.155642 6.741670 8.132807 10.317634 9.406294 8.964726 9.648150 10.372753 9.057895 6.771657 9.611524 6.152532 9.437468 8.566540 4.960774 2.488027 4.294778 0.000000 4.367351 3.331043 6.787505 7.758518 7.813907 5.257216 10.105832 7.489581 6.084736 6.843089 7.945353 8.654470 4.983315 7.408820 4.077371 8.461315 7.680101 9.322131 6.585805 8.283996 6.094535 7.914524 6.842561 3.862801 3.404931 3.401342 2.152170 2.155671 1.082981 6.178203 6.687286 8.940543 8.150614 7.379808 8.965895 9.537896 8.566905 5.175097 9.200496 6.311879 9.212862 8.602057 4.296278 4.307826 2.483082 2.487396 0.000000 C22H18Cl2FNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3764,-.371,1.6939;4.6055,-.404,-.2081;-3.1478,-3.7655,-.717;-1.5278,2.2221,.1264;-1.7088,2.1924,-2.1208;-1.1802,-2.7957,.8964;-3.6763,2.4292,2.6491;1.1765,3.5792,-.2376;1.3467,2.0912,-.0344;.425,2.6106,-1.1555;2.2742,4.3852,-.909;.4528,4.3623,.8416;2.5761,1.3726,-.3982;-1.0208,2.335,-1.1266;3.0943,.3433,.2698;-2.8976,1.7753,.2338;-3,.2783,.0075;-3.317,2.1524,1.5883;-2.0467,-.564,.58;-4.0151,-.2434,-.7924;-2.0961,-1.9272,.3303;-4.0818,-1.6148,-1.0291;-3.1157,-2.4337,-.4726;.0757,-2.9223,.2978;.4621,-2.2046,-.8312;.9403,-3.8278,.9091;1.744,-2.4015,-1.3466;2.2137,-4.0149,.3793;2.6221,-3.3032,-.7502;.809,1.696,.8177;.8145,2.5446,-2.1635;1.8595,5.3229,-1.2898;3.0537,4.631,-.1815;2.7386,3.8613,-1.7454;1.1896,4.7554,1.5484;-.0777,5.2125,.4018;-.2627,3.758,1.3958;3.1227,1.7081,-1.2719;-3.5286,2.3131,-.4774;-1.2445,-.1723,1.1939;-4.7474,.4168,-1.2412;-4.8557,-2.0478,-1.6502;-.2103,-1.4975,-1.2986;.609,-4.3686,1.7876;2.0538,-1.8332,-2.216;2.8893,-4.7165,.8553;3.618,-3.4419,-1.1525; 0.1601022 0.1447780 0.0892013 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= 1309 RedAO= T EigKep= 1.05D-06 NBF= 1309 NBsUse= 1303 1.00D-06 EigRej= 9.61D-07 NBFU= 1303 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= 1443 1443 1443 1443 1443 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2150.22955384142 -2150.31831033941 -0.088756497992 -2150.31803311530 0.000277224116 -2150.31888229653 -0.000849181228 -2150.31893572675 -0.000053430221 -2150.31894063874 -0.000004911995 -2150.31894161370 -0.000000974960 -2150.31894168356 -0.000000069857 -2150.31894170184 -0.000000018284 -2150.31894170153 0.000000000311 -2150.31894170270 -0.000000001171 -2150.31894170218 0.000000000519 -2150.31894170221 -0.000000000026 -2150.31894170 13 2.142605514650e+03 -1.132865201323e+04 3.899023372483e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1411153882 LenY= 1408953110 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. PT64724.500S 2024-09-20T04:00:36.000 -101.56741 -101.56700 -24.70690 -19.19103 -19.17656 -19.13043 -14.33549 -10.32239 -10.29038 -10.28432 -10.27326 -10.25204 -10.24277 -10.23574 -10.20796 -10.20772 -10.20015 -10.19844 -10.19776 -10.19456 -10.19403 -10.19252 -10.17658 -10.17643 -10.17494 -10.17377 -10.16870 -10.15898 -10.15671 -9.48214 -9.48155 -7.24617 -7.24565 -7.23719 -7.23696 -7.23657 -7.23639 -1.24234 -1.12970 -1.08879 -1.04091 -0.93321 -0.91807 -0.89355 -0.88658 -0.85909 -0.83822 -0.81804 -0.77972 -0.77069 -0.75603 -0.75271 -0.73921 -0.72999 -0.69187 -0.67017 -0.65475 -0.64030 -0.61556 -0.60517 -0.59922 -0.58261 -0.56445 -0.56146 -0.55082 -0.54259 -0.52666 -0.50990 -0.50438 -0.49712 -0.49078 -0.48933 -0.48412 -0.47457 -0.46798 -0.46143 -0.45373 -0.44354 -0.43854 -0.43696 -0.43167 -0.42872 -0.42324 -0.41832 -0.41276 -0.40951 -0.40310 -0.39879 -0.39282 -0.38829 -0.38321 -0.37893 -0.37542 -0.37436 -0.36597 -0.36511 -0.36007 -0.34963 -0.34568 -0.34377 -0.33923 -0.33576 -0.33241 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0.63066 0.63309 0.63894 0.64050 0.64348 0.64566 0.64827 0.65034 0.65782 0.65890 0.65931 0.66256 0.66603 0.66920 0.67157 0.67607 0.68017 0.68342 0.68694 0.68922 0.69750 0.69884 0.70378 0.70557 0.70966 0.71194 0.71624 0.72072 0.72373 0.72615 0.72742 0.73255 0.73449 0.73478 0.73846 0.74758 0.74947 0.75444 0.75820 0.76096 0.76529 0.76792 0.77280 0.77440 0.78163 0.78463 0.78624 0.79008 0.79127 0.79771 0.80174 0.80744 0.81559 0.81639 0.81850 0.82003 0.82363 0.82834 0.83417 0.83502 0.84160 0.84975 0.85230 0.85318 0.85804 0.86478 0.86737 0.87329 0.87857 0.88264 0.88374 0.89179 0.89529 0.89903 0.90369 0.91123 0.91344 0.92234 0.92662 0.92778 0.93044 0.93754 0.94512 0.94545 0.95387 0.96143 0.96421 0.96511 0.97346 0.98550 0.99183 0.99546 0.99941 1.00226 1.00624 1.01098 1.01244 1.01368 1.02026 1.02530 1.02789 1.03105 1.03352 1.04072 1.04569 1.05217 1.05334 1.06339 1.07232 1.07514 1.08121 1.08798 1.09044 1.09527 1.09825 1.10185 1.10776 1.11344 1.11375 1.11812 1.12207 1.12526 1.13166 1.13979 1.14408 1.14808 1.15169 1.15509 1.15871 1.16560 1.16747 1.16951 1.17711 1.17987 1.18242 1.18576 1.19127 1.19395 1.19796 1.19951 1.20184 1.20474 1.21013 1.21148 1.21691 1.21900 1.22760 1.22980 1.23284 1.23377 1.23876 1.24198 1.24636 1.25011 1.25375 1.25804 1.26060 1.26480 1.26726 1.27111 1.27456 1.27782 1.28115 1.28588 1.28748 1.29308 1.29567 1.30107 1.30429 1.30861 1.30976 1.31381 1.32094 1.32270 1.32836 1.33022 1.33541 1.33938 1.34084 1.34285 1.34334 1.34799 1.35121 1.35745 1.35857 1.36078 1.36430 1.36975 1.37004 1.37298 1.38303 1.38527 1.39070 1.39167 1.39591 1.39759 1.40153 1.40338 1.40645 1.41166 1.41343 1.41784 1.42030 1.42577 1.42864 1.43403 1.43905 1.44125 1.44417 1.44777 1.45167 1.45383 1.45820 1.46406 1.46855 1.47426 1.47724 1.48023 1.48580 1.48789 1.49234 1.49483 1.49762 1.50378 1.51188 1.51480 1.51864 1.52269 1.52477 1.52836 1.53678 1.54160 1.54840 1.55077 1.55699 1.56073 1.56405 1.56663 1.57053 1.57547 1.58383 1.58709 1.59519 1.59783 1.60083 1.60573 1.60815 1.61834 1.62860 1.63087 1.63171 1.64226 1.64350 1.64805 1.64912 1.65967 1.66468 1.66724 1.67639 1.67912 1.68742 1.68765 1.69414 1.70263 1.71175 1.71558 1.72028 1.72455 1.73897 1.74097 1.74548 1.75350 1.75857 1.76417 1.77635 1.78117 1.79647 1.79818 1.80028 1.80314 1.80987 1.81696 1.81994 1.83030 1.84311 1.84731 1.85646 1.86164 1.87219 1.87582 1.88108 1.88154 1.89092 1.89424 1.90291 1.90764 1.92171 1.92479 1.93711 1.94382 1.95483 1.96440 1.96594 1.96980 1.97864 1.98317 1.98804 1.99756 2.00536 2.00766 2.01744 2.02001 2.03463 2.04046 2.04667 2.05056 2.06096 2.06559 2.06636 2.07750 2.07991 2.08292 2.09030 2.09732 2.10876 2.10992 2.11549 2.12201 2.13172 2.13757 2.13911 2.14175 2.14773 2.15799 2.16571 2.17060 2.17832 2.18423 2.19215 2.19570 2.20846 2.21329 2.21947 2.22576 2.23009 2.23534 2.23917 2.25285 2.26452 2.27251 2.27974 2.29672 2.30063 2.31461 2.31795 2.33376 2.34251 2.35366 2.36426 2.37229 2.37735 2.38104 2.38854 2.39804 2.40659 2.40992 2.41070 2.41947 2.42117 2.42526 2.43527 2.44583 2.45405 2.45968 2.46561 2.46923 2.47372 2.48817 2.49305 2.50551 2.51261 2.52230 2.53014 2.53683 2.54841 2.55775 2.56422 2.56982 2.59419 2.60204 2.60509 2.61993 2.63942 2.64799 2.66471 2.66761 2.67847 2.69977 2.70317 2.72296 2.73379 2.73981 2.75732 2.76947 2.77366 2.77919 2.79209 2.79417 2.79867 2.81119 2.81632 2.82461 2.83166 2.83461 2.83824 2.84274 2.84743 2.85889 2.86148 2.86269 2.87407 2.87544 2.88136 2.88495 2.89400 2.89725 2.90183 2.90789 2.91128 2.92048 2.92987 2.93659 2.94014 2.94489 2.94919 2.95242 2.95300 2.95631 2.96204 2.97284 2.97834 2.98056 2.98583 2.99561 3.00070 3.00680 3.00841 3.01085 3.02228 3.02530 3.03354 3.03888 3.04445 3.05194 3.05820 3.06441 3.07369 3.07707 3.08273 3.08929 3.09489 3.09702 3.10390 3.11497 3.12008 3.12870 3.13930 3.14561 3.15299 3.15864 3.16001 3.16389 3.17540 3.18064 3.18289 3.19360 3.19736 3.20610 3.20959 3.21524 3.23021 3.23354 3.23542 3.24202 3.25135 3.25502 3.25678 3.27009 3.27124 3.27575 3.28502 3.29149 3.29620 3.29895 3.30749 3.31451 3.31856 3.32170 3.32821 3.33224 3.33389 3.33738 3.35075 3.35243 3.35666 3.36328 3.37880 3.38510 3.39431 3.39732 3.40856 3.41150 3.41679 3.42068 3.42625 3.43170 3.44164 3.44743 3.45194 3.46079 3.46462 3.47930 3.48463 3.48938 3.49335 3.50514 3.51580 3.52379 3.52773 3.53598 3.54065 3.54933 3.56128 3.56534 3.56893 3.57382 3.58136 3.59512 3.59827 3.60251 3.61249 3.61312 3.61996 3.62361 3.63904 3.64212 3.64701 3.65209 3.66007 3.66845 3.67653 3.67854 3.68141 3.68765 3.69933 3.70668 3.71753 3.72522 3.73114 3.74723 3.74752 3.76160 3.76409 3.77242 3.77519 3.77806 3.78804 3.79675 3.80794 3.81526 3.82679 3.83563 3.84282 3.84602 3.85733 3.86492 3.88298 3.88365 3.89710 3.90393 3.91954 3.92241 3.94892 3.95660 3.96582 3.97674 3.99691 4.00292 4.00787 4.01796 4.04306 4.06589 4.06914 4.07479 4.08466 4.11889 4.12515 4.13510 4.15152 4.17888 4.18926 4.19528 4.20478 4.21150 4.21423 4.22493 4.23098 4.23619 4.24450 4.26082 4.27152 4.27631 4.28599 4.30388 4.30939 4.31817 4.32533 4.33832 4.34191 4.34517 4.35292 4.35564 4.36101 4.36253 4.36808 4.37348 4.38002 4.38104 4.38901 4.39340 4.39861 4.40130 4.40937 4.41848 4.42195 4.42450 4.43072 4.44285 4.44826 4.45321 4.47297 4.48338 4.48846 4.49494 4.49859 4.50866 4.51210 4.52329 4.52766 4.53280 4.54653 4.55508 4.57390 4.57450 4.57744 4.58472 4.58974 4.59583 4.60085 4.60674 4.61609 4.62505 4.63517 4.65516 4.65716 4.66362 4.69544 4.70308 4.71259 4.72125 4.73569 4.74665 4.75432 4.75832 4.76275 4.77538 4.78433 4.78866 4.79977 4.81663 4.82796 4.85217 4.86468 4.89871 4.90500 4.92640 4.93201 4.94858 4.95407 4.97169 4.99469 5.01514 5.03176 5.08952 5.09305 5.13285 5.16028 5.19087 5.20025 5.21356 5.21933 5.22403 5.23045 5.24772 5.25459 5.26597 5.28500 5.29135 5.31066 5.31874 5.32910 5.34799 5.35092 5.36458 5.37162 5.41286 5.42004 5.45361 5.47348 5.50077 5.50985 5.53107 5.56272 5.57291 5.58417 5.59956 5.62046 5.65303 5.65434 5.67383 5.68991 5.71856 5.71925 5.73612 5.75882 5.77480 5.79328 5.79929 5.81383 5.83566 5.84738 5.85381 5.86183 5.87003 5.87523 5.88565 5.90247 5.90885 5.93982 5.96017 5.97661 5.99099 6.00623 6.02193 6.03355 6.08372 6.13671 6.21535 6.29320 6.31315 6.33573 6.41120 6.48311 6.52657 6.53543 6.61137 6.62307 6.66266 6.68425 6.71680 6.75180 6.76070 6.79118 6.88774 6.91782 6.92851 6.94095 7.04536 7.06225 7.10675 7.11135 7.11979 7.12206 7.13604 7.15088 7.16087 7.18231 7.19236 7.20490 7.21702 7.23165 7.24469 7.24812 7.25818 7.26492 7.28192 7.29021 7.29431 7.30894 7.31905 7.31947 7.32691 7.32850 7.34032 7.34529 7.36009 7.36712 7.38822 7.40138 7.40665 7.41833 7.43073 7.44724 7.46249 7.46778 7.46909 7.47833 7.49624 7.49959 7.50975 7.51920 7.53451 7.54635 7.55812 7.56652 7.59482 7.61744 7.62860 7.63425 7.63538 7.63938 7.66286 7.67428 7.68797 7.69449 7.70279 7.71299 7.72083 7.73195 7.74943 7.77950 7.80701 7.83724 7.85970 7.86724 7.91053 7.91636 7.92523 7.96221 7.96427 7.96596 7.96876 7.97640 7.98604 7.99614 8.01503 8.03264 8.04678 8.05339 8.11709 8.12471 8.12964 8.15215 8.17410 8.21281 8.22107 8.25835 8.27533 8.29232 8.30212 8.30900 8.31991 8.33876 8.36474 8.41529 8.44583 8.47370 8.49169 8.52189 8.54791 8.60453 8.61678 8.68452 8.69751 8.73431 8.80854 8.96949 9.02964 9.38651 9.39294 10.06345 10.10198 10.19626 10.20257 10.88620 10.89496 11.17646 14.41854 14.45205 14.45824 14.49615 14.50370 14.51736 14.59615 14.63675 14.68544 14.80208 14.98155 15.02344 15.10547 15.13363 15.23755 19.33457 19.36326 19.39418 19.49043 19.74664 24.05086 24.07612 24.09020 24.33568 24.45340 24.58437 24.62218 24.65501 24.75831 24.97539 24.97665 24.98454 25.00317 25.15194 25.24667 25.38429 25.39367 25.41241 25.43088 25.71831 25.80954 25.81426 26.25399 26.46654 26.65507 26.75262 27.94042 28.42035 37.01047 50.24660 50.30646 50.49810 67.03521 216.08703 216.13833 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl F O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.787910 -0.725006 -0.564787 -0.319093 -0.780678 -0.832173 -1.148046 0.393015 0.171990 -0.416160 -0.488158 -0.520645 0.106282 0.682573 0.693593 0.920049 0.437567 0.643732 -0.339282 -0.383481 0.691236 -0.237164 0.243886 0.284594 -0.264135 -0.343845 0.284855 -0.139136 -0.295305 0.189944 0.159712 0.153930 0.161820 0.169533 0.153934 0.158210 0.189847 0.182157 0.184372 0.201569 0.166824 0.174000 0.198675 0.156899 0.126750 0.156726 0.146725 -0.00000 2.2035 3.9502 -3.9140 5.9816 -179.6705 -183.5085 -198.7495 7.3301 8.8638 -9.4737 7.6390 3.8010 -11.4400 7.3301 8.8638 -9.4737 -51.8390 72.1933 -29.7571 88.2975 -26.9610 -105.6835 67.5243 -51.8412 -3.8419 13.1389 -7387.7147 -7055.6844 -1611.4954 123.1613 361.8074 2.5570 -223.2336 149.3753 -93.2360 -2445.2675 -1678.8048 -1523.2507 -121.0001 114.6852 203.7648 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON05 ALCAMI 2024-09-20T00:00:00.000 0 Single Point Cyfluthrin CONF22 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2150.3189417 RMSD=2.115e-09 Dipole=-1.0998207,1.3661433,1.5691578 Quadrupole=7.7818537,0.9279745,-8.7098282,-4.3867895,4.794593,8.2558011 PG=C01 [X(C22H18Cl2F1N1O3)] 0 -2.3496516273 -0.7818781684 -1.6436396166 0 -4.4893198193 -1.2260258563 0.3088202161 0 3.7578808449 -3.1127092147 0.618363657 0 1.050330092 2.4788587001 -0.1499013739 0 1.2870022972 2.4783503464 2.0923158696 0 1.6083839146 -2.5161975715 -0.9432746931 0 3.0641743606 3.0807386494 -2.7199858428 0 -1.8471580758 3.3174120132 0.2846281254 0 -1.7470497636 1.8237863878 0.076008575 0 -0.9096219408 2.5008995443 1.1789490006 0 -3.0575718471 3.9075530367 0.986160827 0 -1.3047551501 4.2218531868 -0.8059399843 0 -2.8153053727 0.8915484268 0.4633990557 0 0.5610873105 2.4945780085 1.1151172435 0 -3.1521925093 -0.2138383966 -0.1989873767 0 2.4758434839 2.2905801564 -0.2915512669 0 2.8557282118 0.8372064426 -0.0770880087 0 2.7869405636 2.7407485308 -1.6529118052 0 2.0592683526 -0.1642349675 -0.6328575513 0 3.9678305684 0.5084813355 0.695995215 0 2.363062646 -1.4959153967 -0.3929834689 0 4.2897828073 -0.8279844777 0.9224335867 0 3.4768669387 -1.8088165288 0.3831396294 0 0.4114099598 -2.8717733368 -0.3168080866 0 -0.0728958295 -2.2391656026 0.8252532718 0 -0.2872308665 -3.9189408403 -0.9137684121 0 -1.2845744817 -2.6683341618 1.3687026023 0 -1.491967291 -4.3370193486 -0.3560950937 0 -1.9967753763 -3.7143490606 0.7869930797 0 -1.1665305534 1.5353866489 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