Gaussian 16 GINC-HAMILTON23 ALCAMI Optimization Cyhalothrin_gamma CONF166 gas EM64L-G16RevC.01 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 50 50 116 116 804 (5D, 7F) 6-311+G(d,p) 144 144 C1[X(C23H19ClF3NO3)] C1[X(C23H19ClF3NO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 430.6992095999997 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.2509,1.6371,2.5527;-2.6308,-1.4205,2.1002;-1.8121,-.5286,3.8765;-.5088,-1.084,2.2589;1.5746,1.5662,-.2806;2.3482,3.6375,.0014;1.0516,-3.3426,-1.4291;4.2023,1.5039,-2.4143;-1.0723,2.7988,-1.1081;-1.1896,2.5943,.3782;.0101,3.3423,-.205;-.8555,1.6309,-2.0415;-1.9774,3.8519,-1.7074;-1.067,1.2756,1.0058;1.4205,2.8959,-.1504;-1.8774,.7945,1.9419;2.8881,1.0347,-.2017;-1.7035,-.5649,2.5513;2.7577,-.4511,.0199;3.6178,1.3162,-1.4438;1.9575,-1.2006,-.8333;3.4273,-1.0598,1.069;1.8175,-2.5635,-.62;3.3005,-2.4295,1.2567;2.494,-3.184,.4242;-.1186,-2.8131,-1.9094;-.3118,-2.7552,-3.2795;-1.1029,-2.3776,-1.032;-1.5104,-2.2589,-3.7742;-2.2911,-1.8762,-1.5373;-2.4986,-1.8142,-2.9089;-1.8903,3.2545,.8764;-.0316,4.413,-.0445;-.3514,.7795,-1.5963;-1.8227,1.2701,-2.3928;-.2828,1.9417,-2.9163;-1.5505,4.2439,-2.6318;-2.9545,3.428,-1.9428;-2.1346,4.6935,-1.0323;-.2578,.6314,.6946;3.4426,1.4947,.6218;1.4531,-.73,-1.6686;4.045,-.4745,1.738;3.8217,-2.9102,2.0733;2.3788,-4.2489,.5761;.466,-3.1017,-3.9473;-.944,-2.4457,.0353;-1.6665,-2.2167,-4.844;-3.0577,-1.541,-.8514;-3.4305,-1.4288,-3.3005; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6491484/Gau-32656.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6491484/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 Cyhalothrin_gamma CONF166 gas 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 35 19 19 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 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 4 5 5 6 7 7 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 16 17 17 17 19 19 21 21 22 22 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 16 18 18 18 15 17 15 23 26 20 10 11 12 13 11 14 32 15 33 34 35 36 37 38 39 16 40 18 19 20 41 21 22 23 42 24 43 25 25 44 45 27 28 29 46 30 47 31 48 31 49 50 1.7232 1.3399 1.3301 1.3351 1.3449 1.4191 1.1974 1.3595 1.3714 1.1484 1.505 1.5108 1.5106 1.5124 1.5293 1.4655 1.0839 1.4803 1.0835 1.085 1.0905 1.0909 1.0911 1.0908 1.0903 1.3284 1.0801 1.4998 1.5079 1.4678 1.0942 1.3892 1.3854 1.3865 1.0834 1.3883 1.0824 1.3903 1.3831 1.0814 1.0818 1.3849 1.3886 1.3885 1.0821 1.3851 1.0812 1.3868 1.0819 1.3886 1.0819 1.0818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 15 23 10 10 11 11 12 9 9 11 11 14 9 9 10 10 15 9 9 9 34 34 35 9 9 9 37 37 38 10 10 16 5 5 6 1 1 14 5 5 5 19 19 20 2 2 2 3 3 4 17 17 21 19 19 23 19 19 24 7 7 21 22 22 25 23 23 24 7 7 27 26 26 29 26 26 30 27 27 31 28 28 31 29 29 30 5 7 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 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 30 30 30 31 31 31 17 26 12 13 12 13 13 14 32 14 32 32 15 33 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 16 40 40 6 11 11 14 18 18 19 20 41 20 41 41 3 4 16 4 16 16 21 22 22 23 42 42 24 43 43 21 25 25 25 44 44 24 45 45 27 28 28 29 46 46 30 47 47 31 48 48 31 49 49 30 50 50 118.0986 117.8953 121.0894 116.0575 123.0005 114.5267 112.2957 122.5907 114.9309 122.5294 112.611 113.9128 126.5935 114.6142 125.8641 113.3679 109.2168 114.8256 109.1226 110.5263 106.5351 107.9797 107.5489 110.5927 110.5488 112.2366 107.8934 107.6736 107.7301 125.2135 118.4255 116.3609 122.3985 113.8111 123.7894 123.9805 113.0529 122.9491 107.2881 109.953 110.6952 110.8771 110.3307 107.7183 107.2392 107.2879 111.2071 107.5687 111.7563 111.5437 119.4163 120.1592 120.4241 119.6052 120.4904 119.9005 119.4513 120.4185 120.1302 121.9193 117.7253 120.3366 120.6707 119.7789 119.5396 119.4931 119.5417 120.9647 118.7944 120.3076 120.8757 119.1986 119.799 121.001 119.4095 119.9916 120.5922 120.4974 119.3942 120.1077 120.3135 119.2584 120.4264 119.7025 120.1433 120.152 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A87 A88 8 8 20 20 17 17 12 12 -1 -2 180.8546 estimate D2E/DX2|estimate D2E/DX2 178.3385 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 17 17 15 15 15 26 26 23 23 12 12 13 13 12 12 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 14 14 32 32 9 9 11 11 32 32 9 9 10 10 33 33 10 10 40 40 1 1 1 14 14 14 5 5 20 20 41 41 17 17 22 22 17 17 21 21 19 19 42 42 19 19 43 43 7 7 21 21 22 22 44 44 7 7 28 28 7 7 27 27 26 26 46 46 26 26 47 47 27 27 48 48 28 28 49 49 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 15 15 17 17 17 23 23 26 26 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 6 11 19 20 41 21 25 27 28 14 32 14 32 15 33 15 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 33 15 33 16 40 16 40 16 40 5 6 5 6 5 6 1 18 1 18 2 3 4 2 3 4 21 22 21 22 21 22 23 42 23 42 24 43 24 43 7 25 7 25 25 44 25 44 24 45 24 45 23 45 23 45 29 46 29 46 30 47 30 47 31 48 31 48 31 49 31 49 30 50 30 50 29 50 29 50 1.498 -178.1673 164.1093 -75.2234 43.6747 -37.5694 144.0018 122.6647 -59.0367 1.6587 -144.2052 143.657 -2.2069 3.9943 146.2813 -138.525 3.762 -27.0164 92.4748 -149.4533 46.4453 165.9366 -75.9915 -170.3043 -50.8131 67.2588 154.9071 -85.6625 34.6431 86.6932 -153.8765 -33.5709 -59.8328 59.5975 179.9031 -3.6965 -142.7038 138.1567 -0.8505 -134.4657 45.6099 153.1199 -26.8045 11.7098 -168.2147 -38.8463 141.4938 36.8553 -142.8047 177.2354 -2.4246 1.6842 -179.942 -178.3899 -0.0162 72.242 -47.5678 -168.0297 -106.2924 133.8978 13.4358 52.0841 -127.686 -67.9964 112.2335 172.7498 -7.0204 -178.9542 1.7607 0.8153 -178.4697 -179.7776 0.2121 0.4546 -179.5557 -179.6913 -1.3028 -0.402 177.9865 -1.2573 179.9404 178.753 -0.0493 178.9685 -1.2736 0.5137 -179.7284 0.7756 -178.9788 179.5807 -0.1736 178.0264 -1.5532 -0.2623 -179.8418 -178.4224 0.6422 -0.1596 178.905 0.6059 -179.7048 -179.8198 -0.1305 0.2436 179.7763 -178.8153 0.7174 -0.5251 -179.9815 179.7878 0.3314 0.0956 179.552 -179.4316 0.0248 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 835 A 804 A 1285 835 3410.1572065843 50 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= 804 RedAO= T EigKep= 1.18D-06 NBF= 804 NBsUse= 801 1.00D-06 EigRej= 6.87D-07 NBFU= 801 Berny optimization. local minimum Step number 35 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00126 0.00171 0.00252 0.00604 0.00723 0.00860 0.01540 0.01722 0.01770 0.01837 0.01981 0.02060 0.02087 0.02225 0.02244 0.02248 0.02249 0.02255 0.02257 0.02261 0.02266 0.02266 0.02268 0.02270 0.02281 0.02285 0.02290 0.02310 0.02376 0.02427 0.02918 0.03096 0.03381 0.04352 0.04607 0.05465 0.05607 0.05815 0.05902 0.06178 0.06591 0.07422 0.07753 0.09162 0.09605 0.09837 0.10503 0.11603 0.12251 0.13110 0.14043 0.15528 0.15861 0.15982 0.15996 0.15998 0.15999 0.16000 0.16003 0.16008 0.16010 0.16014 0.16031 0.16067 0.16084 0.16129 0.16134 0.17650 0.18966 0.20205 0.21791 0.21926 0.22022 0.22328 0.22613 0.23385 0.23432 0.23581 0.24004 0.24618 0.24744 0.24909 0.25037 0.25064 0.25231 0.26040 0.26710 0.27510 0.28161 0.29710 0.31016 0.31193 0.31560 0.32065 0.33485 0.34216 0.34353 0.34697 0.34727 0.34734 0.34754 0.34848 0.35447 0.35571 0.35580 0.35599 0.35709 0.35744 0.35756 0.35769 0.35774 0.35810 0.35821 0.35856 0.36004 0.36105 0.36283 0.38912 0.40797 0.42003 0.42925 0.43328 0.43409 0.44578 0.46849 0.47013 0.47749 0.47892 0.48131 0.48320 0.48539 0.49420 0.51030 0.51652 0.54389 0.55180 0.58194 0.60687 0.61778 0.79579 1.06623 1.22284 1.36378 -5.22176318e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 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1.91008 1.95101 1.94455 1.88899 1.86463 1.86407 1.94982 1.87211 1.95970 1.94803 2.07160 2.10625 2.10532 2.08687 2.10028 2.09604 2.08029 2.10273 2.10016 2.14208 2.04029 2.10051 2.10732 2.08993 2.08584 2.08574 2.07476 2.12263 2.08226 2.08194 2.11844 2.07686 2.08351 2.12281 2.08045 2.08360 2.11912 2.10000 2.08644 2.09675 2.09761 2.08374 2.10182 2.09298 2.09426 2.09592 3.13477 3.11400 -0.04681 3.09240 2.81189 -1.35939 0.70353 -0.37077 2.79746 1.82784 -1.34850 0.01632 -2.53063 2.50236 -0.04459 0.07864 2.55092 -2.41413 0.05815 -0.53932 1.55684 -2.65570 0.73264 2.82880 -1.38374 -3.04537 -0.94921 1.12143 2.70133 -1.50163 0.59939 1.50620 -2.69676 -0.59574 -1.04615 1.03408 3.13510 -0.04383 -2.48039 2.43519 -0.00136 -2.30330 0.84645 2.71724 -0.41620 0.24673 -2.88670 -0.71495 2.42422 0.59810 -2.54591 3.06250 -0.08152 0.03234 -3.12979 -3.11727 0.00379 1.13854 -0.95599 -3.05888 -1.98456 2.20409 0.10121 0.88841 -2.24792 -1.19245 1.95441 2.97469 -0.16164 -3.12032 0.01936 0.01601 -3.12749 3.14130 0.00147 0.00507 -3.13476 -3.14074 -0.02667 0.00276 3.11683 -0.01580 3.14137 3.12403 -0.00198 3.13175 -0.02104 0.01612 -3.13668 0.00530 -3.12477 3.13135 0.00128 3.11017 -0.03346 0.00407 -3.13956 -3.11286 0.02396 -0.00676 3.13007 0.00171 -3.14101 -3.13779 0.00267 0.00365 3.13894 -3.13307 0.00222 -0.00472 -3.13989 3.13801 0.00284 0.00200 3.13716 -3.13322 0.00194 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.000878 0.000219 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.324946e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 4 5 5 6 7 7 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 16 17 17 17 19 19 21 21 22 22 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 16 18 18 18 15 17 15 23 26 20 10 11 12 13 11 14 32 15 33 34 35 36 37 38 39 16 40 18 19 20 41 21 22 23 42 24 43 25 25 44 45 27 28 29 46 30 47 31 48 31 49 50 1.751 1.3575 1.3476 1.3513 1.3643 1.4475 1.2049 1.3737 1.3928 1.1522 1.5196 1.5252 1.5178 1.5198 1.5454 1.4682 1.0836 1.4846 1.0829 1.0848 1.0927 1.0935 1.094 1.0939 1.0926 1.3335 1.081 1.5061 1.5144 1.4734 1.0919 1.3963 1.3911 1.3905 1.0812 1.3976 1.0838 1.3977 1.3885 1.0836 1.0829 1.3897 1.3919 1.3955 1.0832 1.3923 1.081 1.3944 1.0839 1.3956 1.084 1.0839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 15 23 10 10 11 11 12 9 9 11 11 14 9 9 10 10 15 9 9 9 34 34 35 9 9 9 37 37 38 10 10 16 5 5 6 1 1 14 5 5 5 19 19 20 2 2 2 3 3 4 17 17 21 19 19 23 19 19 24 7 7 21 22 22 25 23 23 24 7 7 27 26 26 29 26 26 30 27 27 31 28 28 31 29 29 30 5 7 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 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 30 30 30 31 31 31 17 26 12 13 12 13 13 14 32 14 32 32 15 33 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 16 40 40 6 11 11 14 18 18 19 20 41 20 41 41 3 4 16 4 16 16 21 22 22 23 42 42 24 43 43 21 25 25 25 44 44 24 45 45 27 28 28 29 46 46 30 47 47 31 48 48 31 49 49 30 50 50 117.7924 117.9189 120.5731 116.1766 122.0462 114.9803 112.8383 122.6937 114.6641 122.3938 112.6493 114.085 125.7967 115.209 125.867 113.9405 109.048 113.4226 109.3925 110.1553 107.584 108.0607 108.06 110.2297 110.1693 112.1063 108.0779 108.0717 108.063 125.3888 118.2923 116.3174 122.6455 113.3377 124.0166 124.1618 113.2378 122.5912 106.918 109.011 109.4392 111.7849 111.4141 108.2313 106.8353 106.803 111.7156 107.2643 112.2826 111.615 118.6938 120.6792 120.6263 119.5686 120.3369 120.0945 119.1919 120.4775 120.3306 122.733 116.8989 120.3505 120.7403 119.7442 119.5095 119.5043 118.8754 121.6171 119.3074 119.2839 121.3779 118.9951 119.3769 121.6279 119.2015 119.3811 121.4168 120.321 119.5442 120.1348 120.1838 119.3893 120.4258 119.9194 119.9923 120.0873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A87 8 20 17 12 -1 179.6069 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 17 17 15 15 15 26 26 23 23 12 12 13 13 12 12 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 14 14 32 32 9 9 11 11 32 32 9 9 10 10 33 33 10 10 40 40 1 1 1 14 14 14 5 5 20 20 41 41 17 17 22 22 17 17 21 21 19 19 42 42 19 19 43 43 7 7 21 21 22 22 44 44 7 7 28 28 7 7 27 27 26 26 46 46 26 26 47 47 27 27 48 48 28 28 49 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 15 15 17 17 17 23 23 26 26 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 6 11 19 20 41 21 25 27 28 14 32 14 32 15 33 15 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 33 15 33 16 40 16 40 16 40 5 6 5 6 5 6 1 18 1 18 2 3 4 2 3 4 21 22 21 22 21 22 23 42 23 42 24 43 24 43 7 25 7 25 25 44 25 44 24 45 24 45 23 45 23 45 29 46 29 46 30 47 30 47 31 48 31 48 31 49 31 49 30 50 30 50 29 50 29 -2.6874 177.1746 161.1196 -77.877 40.32 -21.2303 160.2941 104.7032 -77.2873 0.9314 -144.9952 143.3712 -2.5554 4.512 146.1591 -138.3142 3.3329 -30.9122 89.1889 -152.1714 41.9643 162.0654 -79.2949 -174.4986 -54.3975 64.2422 154.7724 -86.0395 34.3402 86.2964 -154.5155 -34.1358 -59.9427 59.2455 179.6252 -2.5096 -142.1182 139.5296 -0.0789 -131.9613 48.5038 155.6932 -23.8417 14.1422 -165.3927 -40.9772 138.8826 34.2561 -145.8842 175.459 -4.6813 1.8509 -179.3245 -178.6061 0.2185 65.2245 -54.7822 -175.27 -113.717 126.2762 5.7884 50.9056 -128.7921 -68.3191 111.9832 170.4398 -9.2579 -178.7802 1.1098 0.9177 -179.1923 179.9823 0.0832 0.2904 -179.6087 -179.9526 -1.5279 0.1571 178.5818 -0.9053 179.9873 178.994 -0.1134 179.4375 -1.2046 0.9235 -179.7187 0.3039 -179.0358 179.4134 0.0737 178.1988 -1.9171 0.2324 -179.8835 -178.3527 1.3755 -0.3858 179.3424 0.0982 -179.9661 -179.7831 0.1525 0.2086 179.8482 -179.5139 0.1257 -0.2698 -179.9015 179.7949 0.1633 0.1143 179.7456 -179.5215 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0637298575 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 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6.378896 3.847260 2.672161 2.680100 1.480333 3.218116 3.857923 3.185816 0.000000 1.723202 2.344927 2.344648 2.345727 4.177506 5.450190 6.087572 7.512855 3.737409 2.481439 3.829242 4.196560 4.761831 1.328432 4.435090 0.000000 6.755479 6.464091 6.416146 4.699183 1.419150 2.665957 4.903049 2.615899 4.429225 4.404116 3.688863 4.213636 5.820360 4.142290 2.370790 5.230955 0.000000 2.691252 1.339924 1.330097 1.335096 4.827763 6.370136 5.581260 7.988494 5.010386 3.868672 5.079294 5.160821 6.141577 2.486240 5.388478 1.499792 5.587544 0.000000 6.846760 5.856842 5.980093 4.010404 2.357864 4.109087 3.656660 3.440126 5.148072 4.998380 4.689274 4.651808 6.627228 4.310624 3.608261 5.170068 1.507873 5.130619 0.000000 7.953194 7.687250 7.822522 6.041489 2.364347 3.014761 5.318846 1.148392 4.930242 5.297569 4.319131 4.524013 6.148595 5.286673 2.999398 6.475528 1.467812 6.914887 2.450637 0.000000 6.829707 5.450342 6.069874 3.956994 2.847362 4.925118 2.400802 3.853956 5.024971 5.076776 4.982461 4.170205 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.324,-.7411,-.7898;2.1382,-2.9734,-.8517;2.5061,-2.0878,-2.8009;.6364,-1.6933,-1.7657;-.526,2.0966,-.4451;-.0037,4.2343,-.9393;-2.7608,-2.3894,.3552;-3.3735,3.4859,.7509;1.8245,2.1241,1.4899;2.3832,1.5772,.1868;1.6131,2.9169,.2043;.6825,1.4173,2.1972;2.8354,2.7224,2.4541;1.8503,.372,-.4607;.3063,3.1777,-.4503;2.5806,-.6444,-.9207;-1.8511,2.2624,-1.0035;1.9673,-1.8466,-1.5894;-2.3767,.8757,-1.3104;-2.6998,2.9647,-.0249;-2.3258,-.0971,-.31;-2.8943,.5747,-2.5661;-2.7799,-1.3833,-.58;-3.3706,-.7154,-2.8156;-3.314,-1.6952,-1.8335;-1.8872,-2.2619,1.4324;-2.392,-1.9173,2.6805;-.5329,-2.5231,1.2453;-1.5163,-1.8285,3.7634;.3335,-2.4288,2.3312;-.1558,-2.0805,3.5909;3.4511,1.7113,.0611;2.2454,3.7888,.0908;.0065,.906,1.5202;1.088,.6712,2.8848;.0993,2.1348,2.781;2.3497,3.4558,3.1045;3.2633,1.9388,3.0862;3.6552,3.2222,1.9325;.7801,.2899,-.5889;-1.7914,2.8748,-1.9055;-1.9346,.1455,.6682;-2.9268,1.3299,-3.3428;-3.7758,-.9596,-3.7905;-3.6647,-2.7032,-2.0164;-3.4519,-1.7227,2.7898;-.1768,-2.7989,.2626;-1.9005,-1.561,4.741;1.3884,-2.634,2.1894;.5194,-2.0115,4.4361; 0.1462932 0.1287553 0.1090491 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= 834 834 834 834 834 MxSgAt= 50 MxSgA2= 50. 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= 804 RedAO= T EigKep= 1.01D-06 NBF= 804 NBsUse= 801 1.00D-06 EigRej= 6.95D-07 NBFU= 801 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= 834 834 834 834 834 MxSgAt= 50 MxSgA2= 50. 1 8.89699793e-01 -7.50628034e-01 4.48755498e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 17 9 9 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011705317 0.007077855 0.004314025 -0.010344905 -0.011032389 -0.005059742 -0.000437416 -0.001119484 0.015985764 0.012868411 -0.006902675 -0.004644546 -0.013035854 -0.009326291 -0.000787654 0.011576053 0.010390104 0.002558468 0.003580593 -0.011819025 -0.003033411 0.003935421 0.001179691 -0.007867079 -0.002726730 -0.000291648 -0.006351871 -0.005722601 -0.002626218 0.007987313 0.005916619 0.006464261 0.000266747 0.000815046 -0.004619940 -0.002060574 -0.002521266 0.003163717 -0.001186211 0.004085414 -0.000321874 -0.003108888 -0.009061777 0.004447602 0.000220315 0.004123651 -0.000591821 -0.001783054 0.011689559 -0.003826876 0.000747716 0.000068733 0.010140693 -0.004893241 -0.000323988 0.000927822 0.000527238 -0.000431796 0.000563613 0.003720106 -0.001900267 0.002636142 -0.005154478 0.003555413 0.002658417 0.003719908 0.003263918 0.003361449 0.005606889 0.002335640 -0.002493587 0.003995972 0.000985774 -0.005225539 0.000887631 -0.005315130 0.003611603 -0.003202866 0.002839204 -0.002285212 -0.003888898 -0.000552760 -0.000491741 0.005468207 -0.000734813 0.000431833 -0.005208702 -0.003513247 0.001786951 0.003315750 -0.004712725 0.001853814 -0.001781834 0.000020368 -0.000324059 -0.000124977 0.001441604 -0.000370284 -0.000038596 0.001604126 0.000704068 0.001828290 -0.001749865 -0.000379937 -0.000601120 0.001195237 0.000897632 -0.001258106 0.001130685 0.000338485 -0.001808928 -0.001751248 -0.001238852 -0.000442080 -0.000105133 0.001174556 0.001298116 0.001029092 -0.000097482 -0.000077132 -0.001635460 0.001364711 -0.000622598 -0.000253824 -0.000265540 0.000871453 0.000627290 0.000776179 0.000633230 0.000754883 -0.000712385 0.001210902 -0.001016600 -0.000802058 -0.000890026 0.001394530 -0.000362902 0.000534457 0.001310445 0.000388271 0.001274122 -0.000249060 0.000104802 -0.001531758 -0.001092436 0.000432223 0.000998316 -0.001253490 0.000651327 -0.000562564 0.015985764 0.004353589 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1928.47642038962 -1928.47643256694 -0.000012177312 -1928.47643241010 0.000000156835 -1928.47643272635 -0.000000316249 -1928.47643273029 -0.000000003941 -1928.47643273395 -0.000000003660 -1928.47643273414 -0.000000000187 -1928.47643273446 -0.000000000324 -1928.47643273510 -0.000000000644 -1928.47643273426 0.000000000846 -1928.47643273 10 1.921756419421e+03 -1.134935986882e+04 4.088194365547e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414167521 LenY= 1413469461 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) PT585369S 2024-09-21T09:40:52.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl F F 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 C H H H H H H H H H H H H H H H H H H H 0.548589 -0.025451 -0.059002 -0.098358 0.097957 -0.194492 0.066374 -0.236313 0.060897 -0.592369 -0.352167 -0.739840 -0.160501 0.182786 -0.158686 -0.133405 0.266276 0.059065 1.116002 -0.304917 0.723357 -0.536694 -1.277328 -0.074037 -0.401391 -0.582941 -0.352295 0.360173 0.039077 0.116016 -0.269131 0.174591 0.185493 0.127477 0.158330 0.168766 0.163568 0.153334 0.141154 0.210872 0.193604 0.163390 0.117248 0.134498 0.136850 0.135015 0.156131 0.129607 0.138168 0.124654 -0.00000 -101.58192 -24.73469 -24.72835 -24.72828 -19.20275 -19.17873 -19.13883 -14.33194 -10.45399 -10.33361 -10.30409 -10.27046 -10.26104 -10.25096 -10.23274 -10.22641 -10.22640 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1.67974 1.68427 1.69532 1.70391 1.70984 1.71610 1.72422 1.72696 1.73845 1.74029 1.74952 1.75415 1.75619 1.76373 1.77432 1.77668 1.79464 1.79819 1.81079 1.82043 1.82205 1.82668 1.83959 1.84323 1.85047 1.85237 1.86810 1.87772 1.87909 1.88716 1.89397 1.90733 1.91293 1.91616 1.91668 1.92398 1.92937 1.93770 1.94374 1.94813 1.95545 1.96033 1.96686 1.97352 1.98181 1.98783 1.99619 1.99980 2.01217 2.01471 2.02290 2.02762 2.03621 2.04337 2.05834 2.06283 2.07210 2.07329 2.08080 2.08708 2.08877 2.09194 2.10291 2.10761 2.11649 2.12501 2.13266 2.14930 2.16500 2.18115 2.18740 2.19692 2.20189 2.22017 2.22902 2.23641 2.25562 2.26290 2.27606 2.29905 2.32214 2.32631 2.33495 2.34494 2.35419 2.36484 2.39356 2.40065 2.40683 2.41743 2.43428 2.44303 2.44737 2.46491 2.47148 2.47545 2.47775 2.49112 2.49909 2.50422 2.51510 2.53678 2.54173 2.55801 2.58147 2.60281 2.61381 2.62189 2.62835 2.63849 2.64404 2.65390 2.66365 2.66876 2.68578 2.70323 2.71131 2.71210 2.71912 2.72502 2.73825 2.74031 2.74856 2.76057 2.76775 2.77246 2.77446 2.77895 2.78346 2.79537 2.79958 2.80202 2.80527 2.80952 2.81500 2.81704 2.83353 2.83435 2.83994 2.85096 2.86720 2.86933 2.87569 2.88725 2.89315 2.89480 2.90056 2.90316 2.91574 2.93466 2.93734 2.94171 2.94975 2.95724 2.96545 2.96882 2.97705 2.98497 2.99304 3.01249 3.02411 3.03517 3.04886 3.06238 3.07574 3.08120 3.09598 3.11450 3.11701 3.12104 3.14073 3.14684 3.16011 3.16992 3.18106 3.19515 3.20062 3.21505 3.24206 3.26720 3.27550 3.32109 3.33154 3.34382 3.35525 3.37282 3.37958 3.39726 3.41546 3.42613 3.43921 3.51583 3.52640 3.53581 3.54849 3.56128 3.57048 3.62233 3.62899 3.65445 3.66330 3.69643 3.69924 3.70644 3.72847 3.73228 3.74163 3.75929 3.76046 3.77404 3.78385 3.79763 3.81044 3.83602 3.84312 3.88592 3.90117 3.91531 3.94943 3.98095 4.00305 4.01108 4.01257 4.02211 4.03046 4.08593 4.09417 4.11437 4.11829 4.13715 4.14963 4.15078 4.15848 4.17691 4.18692 4.18754 4.25205 4.29007 4.35576 4.53728 4.55008 4.65940 4.69540 4.83082 4.84371 4.92127 4.96136 5.09477 5.13328 5.16752 5.23285 5.44040 5.45527 5.63707 5.86502 5.88946 6.31735 6.36847 6.38344 6.39547 6.41356 6.45357 6.49155 6.73193 6.79829 9.79597 23.51083 23.61651 23.63071 23.64682 23.77768 23.78198 23.85833 23.87999 23.93540 23.94124 23.94510 23.96534 23.98020 23.99349 24.00495 24.06205 24.07094 24.08278 24.08646 24.17054 24.18533 24.19456 24.35236 25.89774 26.18691 26.68683 35.87897 49.92992 49.98410 50.01283 66.75010 66.77051 66.81712 215.79492 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl F F 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 C H H H H H H H H H H H H H H H H H H H 0.572344 -0.034446 -0.049114 -0.091221 0.080317 -0.191863 0.067334 -0.215924 0.023947 -0.656225 -0.288010 -0.624205 -0.169970 0.224152 -0.198103 -0.146385 0.133054 0.050761 1.077298 -0.423452 1.181897 -0.480146 -1.225468 -0.115338 -0.754340 -0.324094 -0.307008 0.136324 0.043673 0.040762 -0.257986 0.176382 0.184809 0.111915 0.156956 0.169574 0.164628 0.153550 0.142051 0.213258 0.199522 0.169142 0.119352 0.136104 0.136940 0.139038 0.152262 0.131858 0.137256 0.126837 -0.00000 8.71478152e-01 -3.95789082e-01 4.36614058e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2151 -1.0060 1.1098 2.6740 -191.1168 -212.0244 -173.4833 18.1971 16.0987 -2.1270 1.0914 -19.8163 18.7249 18.1971 16.0987 -2.1270 101.8191 -113.1921 -16.7130 76.2880 -30.6477 -28.4066 -19.5494 -9.5028 -19.1813 14.3406 -6612.4503 -5927.5336 -3511.7817 198.8325 47.7898 149.1907 185.9429 25.6041 21.7710 -2090.2653 -1596.8878 -1530.2383 -36.1838 133.5566 18.9824 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1928.4764327 3.041E-9 4.218E-6 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-0.000003248 -0.000000885 0.000004404 0.000002173 0.000004451 -0.000001642 -0.000003086 0.000001816 0.000002054 -0.000002067 0.000003738 -0.000004636 0.000004013 -0.000004965 -0.000004542 0.000002665 0.000001510 0.000004262 -0.000002580 0.000001110 0.000005271 -0.000002104 -0.000005700 0.000000006 -0.000000070 -0.000000297 0.000001465 -0.000000304 0.000000023 -0.000002103 0.000000575 -0.000000608 0.000001201 0.000001490 -0.000000627 -0.000000074 -0.000000231 0.000000975 -0.000000564 0.000000031 0.000000628 0.000000229 0.000001119 -0.000000548 -0.000000423 -0.000000705 -0.000001171 -0.000000935 -0.000000233 0.000000804 -0.000001543 0.000000452 0.000001060 0.000000986 0.000000000 0.000000943 -0.000001271 -0.000000313 0.000001438 -0.000000595 0.000000684 0.000000853 -0.000000450 0.000000045 -0.000000571 0.000000815 0.000000432 0.000000618 -0.000001307 -0.000002147 0.000001911 0.000000838 0.000000193 -0.000000253 0.000000084 0.000000696 -0.000001958 0.000001267 0.000000447 -0.000000307 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3216,1.4815,2.5121;-2.6637,-1.5423,2.0781;-1.6713,-.6959,3.8152;-.5116,-1.2303,2.0566;1.5677,1.5418,-.278;2.3852,3.6261,-.0057;.829,-3.4118,-1.1005;3.8704,1.3901,-2.7566;-1.0737,2.8382,-1.06;-1.1823,2.5738,.4324;.0262,3.3512,-.1364;-.8416,1.6954,-2.0316;-1.9939,3.9105,-1.6197;-1.0519,1.231,1.0115;1.4379,2.8916,-.1284;-1.8833,.6903,1.9028;2.9066,.996,-.3466;-1.6806,-.6912,2.4676;2.7963,-.4823,-.0371;3.4531,1.2332,-1.6942;1.8611,-1.2461,-.7383;3.6062,-1.0672,.9311;1.7267,-2.5999,-.4507;3.478,-2.4343,1.1919;2.5432,-3.2022,.5107;-.2559,-2.8094,-1.733;-.259,-2.6963,-3.1181;-1.3328,-2.3712,-.9676;-1.3661,-2.126,-3.7477;-2.4315,-1.8007,-1.6048;-2.4499,-1.676,-2.9947;-1.8821,3.2149,.9555;-.0005,4.4146,.0663;-.264,.8803,-1.6086;-1.8045,1.2878,-2.3489;-.3171,2.0571,-2.9204;-1.566,4.3381,-2.5313;-2.9669,3.4787,-1.8715;-2.1579,4.7236,-.9085;-.2139,.6203,.7057;3.5453,1.508,.3761;1.2431,-.7895,-1.4989;4.3269,-.4708,1.4783;4.1045,-2.8991,1.9441;2.4212,-4.2591,.7124;.5956,-3.0497,-3.682;-1.3008,-2.4847,.107;-1.3781,-2.0339,-4.8277;-3.2729,-1.4607,-1.0119;-3.3078,-1.2353,-3.4894; Gaussian 16 GINC-HAMILTON23 ALCAMI Optimization Cyhalothrin_gamma CONF166 gas EM64L-G16RevC.01 144 C1[X(C23H19ClF3NO3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3216,1.4815,2.5121;-2.6637,-1.5423,2.0781;-1.6713,-.6959,3.8152;-.5116,-1.2303,2.0566;1.5677,1.5418,-.278;2.3852,3.6261,-.0057;.829,-3.4118,-1.1005;3.8704,1.3901,-2.7566;-1.0737,2.8382,-1.06;-1.1823,2.5738,.4324;.0262,3.3512,-.1364;-.8416,1.6954,-2.0316;-1.9939,3.9105,-1.6197;-1.0519,1.231,1.0115;1.4379,2.8916,-.1284;-1.8833,.6903,1.9028;2.9066,.996,-.3466;-1.6806,-.6912,2.4676;2.7963,-.4823,-.0371;3.4531,1.2332,-1.6942;1.8611,-1.2461,-.7383;3.6062,-1.0672,.9311;1.7267,-2.5999,-.4507;3.478,-2.4343,1.1919;2.5432,-3.2022,.5107;-.2559,-2.8094,-1.733;-.259,-2.6963,-3.1181;-1.3328,-2.3712,-.9676;-1.3661,-2.126,-3.7477;-2.4315,-1.8007,-1.6048;-2.4499,-1.676,-2.9947;-1.8821,3.2149,.9555;-.0005,4.4146,.0663;-.2641,.8803,-1.6086;-1.8045,1.2878,-2.3489;-.3171,2.0571,-2.9204;-1.566,4.3381,-2.5313;-2.9669,3.4787,-1.8715;-2.1579,4.7236,-.9085;-.2139,.6203,.7057;3.5453,1.508,.3761;1.2431,-.7895,-1.4989;4.3269,-.4708,1.4783;4.1045,-2.8991,1.9441;2.4212,-4.2591,.7124;.5956,-3.0497,-3.682;-1.3008,-2.4847,.107;-1.3781,-2.0339,-4.8277;-3.2729,-1.4607,-1.0119;-3.3078,-1.2353,-3.4894; Optimization Cyhalothrin_gamma CONF166 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 19 19 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 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (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 R50 R51 R52 1 2 3 4 5 5 6 7 7 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 16 17 17 17 19 19 21 21 22 22 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 16 18 18 18 15 17 15 23 26 20 10 11 12 13 11 14 32 15 33 34 35 36 37 38 39 16 40 18 19 20 41 21 22 23 42 24 43 25 25 44 45 27 28 29 46 30 47 31 48 31 49 50 1.751 1.3575 1.3476 1.3513 1.3643 1.4475 1.2049 1.3737 1.3928 1.1522 1.5196 1.5252 1.5178 1.5198 1.5454 1.4682 1.0836 1.4846 1.0829 1.0848 1.0927 1.0935 1.094 1.0939 1.0926 1.3335 1.081 1.5061 1.5144 1.4734 1.0919 1.3963 1.3911 1.3905 1.0812 1.3976 1.0838 1.3977 1.3885 1.0836 1.0829 1.3897 1.3919 1.3955 1.0832 1.3923 1.081 1.3944 1.0839 1.3956 1.084 1.0839 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 15 23 10 10 11 11 12 9 9 11 11 14 9 9 10 10 15 9 9 9 34 34 35 9 9 9 37 37 38 10 10 16 5 5 6 1 1 14 5 5 5 19 19 20 2 2 2 3 3 4 17 17 21 19 19 23 19 19 24 7 7 21 22 22 25 23 23 24 7 7 27 26 26 29 26 26 30 27 27 31 28 28 31 29 29 30 5 7 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 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 30 30 30 31 31 31 17 26 12 13 12 13 13 14 32 14 32 32 15 33 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 16 40 40 6 11 11 14 18 18 19 20 41 20 41 41 3 4 16 4 16 16 21 22 22 23 42 42 24 43 43 21 25 25 25 44 44 24 45 45 27 28 28 29 46 46 30 47 47 31 48 48 31 49 49 30 50 50 117.7924 117.9189 120.5731 116.1766 122.0462 114.9803 112.8383 122.6937 114.6641 122.3938 112.6493 114.085 125.7967 115.209 125.867 113.9405 109.048 113.4226 109.3925 110.1553 107.584 108.0607 108.06 110.2297 110.1693 112.1063 108.0779 108.0717 108.063 125.3888 118.2923 116.3174 122.6455 113.3377 124.0166 124.1618 113.2378 122.5912 106.918 109.011 109.4392 111.7849 111.4141 108.2313 106.8353 106.803 111.7156 107.2643 112.2826 111.615 118.6938 120.6792 120.6263 119.5686 120.3369 120.0945 119.1919 120.4775 120.3306 122.733 116.8989 120.3505 120.7403 119.7442 119.5095 119.5043 118.8754 121.6171 119.3074 119.2839 121.3779 118.9951 119.3769 121.6279 119.2015 119.3811 121.4168 120.321 119.5442 120.1348 120.1838 119.3893 120.4258 119.9194 119.9923 120.0873 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A87 A88 8 8 20 20 17 17 12 12 -1 -2 179.6069 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.4196 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 17 17 15 15 15 26 26 23 23 12 12 13 13 12 12 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 14 14 32 32 9 9 11 11 32 32 9 9 10 10 33 33 10 10 40 40 1 1 1 14 14 14 5 5 20 20 41 41 17 17 22 22 17 17 21 21 19 19 42 42 19 19 43 43 7 7 21 21 22 22 44 44 7 7 28 28 7 7 27 27 26 26 46 46 26 26 47 47 27 27 48 48 28 28 49 49 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 15 15 17 17 17 23 23 26 26 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 6 11 19 20 41 21 25 27 28 14 32 14 32 15 33 15 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 33 15 33 16 40 16 40 16 40 5 6 5 6 5 6 1 18 1 18 2 3 4 2 3 4 21 22 21 22 21 22 23 42 23 42 24 43 24 43 7 25 7 25 25 44 25 44 24 45 24 45 23 45 23 45 29 46 29 46 30 47 30 47 31 48 31 48 31 49 31 49 30 50 30 50 29 50 29 50 -2.6874 177.1746 161.1196 -77.877 40.32 -21.2303 160.2941 104.7032 -77.2873 0.9314 -144.9952 143.3712 -2.5554 4.512 146.1591 -138.3142 3.3329 -30.9122 89.1889 -152.1714 41.9643 162.0654 -79.2949 -174.4986 -54.3975 64.2422 154.7724 -86.0395 34.3402 86.2964 -154.5155 -34.1358 -59.9427 59.2455 179.6252 -2.5096 -142.1182 139.5296 -0.0789 -131.9613 48.5038 155.6932 -23.8417 14.1422 -165.3927 -40.9772 138.8826 34.2561 -145.8842 175.459 -4.6813 1.8509 -179.3245 -178.6061 0.2185 65.2245 -54.7822 -175.27 -113.717 126.2762 5.7884 50.9056 -128.7921 -68.3191 111.9832 170.4398 -9.2579 -178.7802 1.1098 0.9177 -179.1923 179.9823 0.0832 0.2904 -179.6087 -179.9526 -1.5279 0.1571 178.5818 -0.9053 179.9873 178.994 -0.1134 179.4375 -1.2046 0.9235 -179.7187 0.3039 -179.0358 179.4134 0.0737 178.1988 -1.9171 0.2324 -179.8835 -178.3527 1.3755 -0.3858 179.3424 0.0982 -179.9661 -179.7831 0.1525 0.2086 179.8482 -179.5139 0.1257 -0.2698 -179.9015 179.7949 0.1633 0.1143 179.7456 -179.5215 0.1098 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00056 0.00116 0.00130 0.00162 0.00239 0.00248 0.00544 0.01087 0.01387 0.01650 0.01735 0.01751 0.01764 0.01784 0.01819 0.01888 0.01935 0.02037 0.02068 0.02181 0.02196 0.02300 0.02346 0.02418 0.02470 0.02538 0.02603 0.02655 0.02739 0.02915 0.02942 0.02956 0.03011 0.03175 0.03527 0.04050 0.04393 0.04466 0.04620 0.04749 0.05609 0.05763 0.06169 0.06273 0.06920 0.07264 0.09045 0.09352 0.10687 0.10748 0.10889 0.11057 0.11311 0.11687 0.11834 0.12028 0.12172 0.12208 0.12247 0.12394 0.12417 0.12475 0.12785 0.12944 0.13974 0.14260 0.14756 0.15049 0.15640 0.15836 0.16656 0.17362 0.17658 0.18027 0.18068 0.19005 0.19140 0.19432 0.19566 0.20098 0.20201 0.21111 0.21801 0.22122 0.22764 0.22945 0.23421 0.23640 0.25010 0.25823 0.25934 0.26422 0.27892 0.28846 0.28980 0.29641 0.29903 0.30211 0.31609 0.32657 0.33037 0.33153 0.33262 0.33313 0.33354 0.33600 0.33811 0.34127 0.34165 0.35021 0.35425 0.35451 0.35476 0.35489 0.35579 0.35685 0.35714 0.35772 0.35953 0.35992 0.36126 0.36267 0.36356 0.36564 0.37926 0.38980 0.40953 0.42617 0.43071 0.43464 0.44280 0.45997 0.46426 0.46608 0.47146 0.49871 0.50714 0.51024 0.53585 0.58900 0.62307 0.86692 1.06250 1.25163 Angle between quadratic step and forces= 81.46 degrees. 1 2 0.00055862 0.00000019 0.00000009 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 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.30885 2.56533 2.54665 2.55352 2.57819 2.73535 2.27692 2.59600 2.63200 2.17728 2.87163 2.88216 2.86824 2.87192 2.92043 2.77444 2.04771 2.80555 2.04646 2.05005 2.06484 2.06650 2.06743 2.06720 2.06477 2.51988 2.04286 2.84617 2.86179 2.78433 2.06345 2.63865 2.62888 2.62767 2.04308 2.64116 2.04814 2.64135 2.62379 2.04776 2.04631 2.62623 2.63034 2.63707 2.04687 2.63110 2.04289 2.63497 2.04833 2.63730 2.04847 2.04832 2.05587 2.05807 2.10440 2.02766 2.13011 2.00678 1.96940 2.14141 2.00127 2.13618 1.96610 1.99116 2.19557 2.01078 2.19679 1.98864 1.90325 1.97960 1.90926 1.92257 1.87769 1.88601 1.88600 1.92387 1.92282 1.95662 1.88632 1.88621 1.88605 2.18845 2.06459 2.03012 2.14057 1.97812 2.16450 2.16703 1.97637 2.13962 1.86607 1.90260 1.91007 1.95101 1.94454 1.88899 1.86463 1.86406 1.94981 1.87211 1.95970 1.94805 2.07160 2.10625 2.10533 2.08687 2.10027 2.09604 2.08029 2.10273 2.10017 2.14210 2.04027 2.10051 2.10732 2.08993 2.08583 2.08574 2.07477 2.12262 2.08231 2.08190 2.11844 2.07686 2.08352 2.12281 2.08046 2.08359 2.11912 2.10000 2.08644 2.09675 2.09760 2.08374 2.10183 2.09299 2.09426 2.09592 3.13473 3.11401 -0.04690 3.09228 2.81207 -1.35921 0.70372 -0.37054 2.79766 1.82742 -1.34892 0.01626 -2.53064 2.50230 -0.04460 0.07875 2.55096 -2.41404 0.05817 -0.53952 1.55664 -2.65589 0.73242 2.82858 -1.38396 -3.04557 -0.94941 1.12124 2.70129 -1.50167 0.59935 1.50616 -2.69680 -0.59578 -1.04620 1.03403 3.13505 -0.04380 -2.48043 2.43525 -0.00138 -2.30316 0.84655 2.71736 -0.41612 0.24683 -2.88665 -0.71519 2.42396 0.59788 -2.54616 3.06234 -0.08170 0.03230 -3.12980 -3.11726 0.00381 1.13838 -0.95613 -3.05904 -1.98474 2.20394 0.10103 0.88847 -2.24785 -1.19239 1.95448 2.97474 -0.16158 -3.12030 0.01937 0.01602 -3.12750 3.14128 0.00145 0.00507 -3.13476 -3.14077 -0.02667 0.00274 3.11684 -0.01580 3.14137 3.12403 -0.00198 3.13178 -0.02102 0.01612 -3.13668 0.00530 -3.12476 3.13135 0.00129 3.11016 -0.03346 0.00406 -3.13956 -3.11284 0.02401 -0.00673 3.13012 0.00171 -3.14100 -3.13781 0.00266 0.00364 3.13894 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0.00023 0.00026 0.00020 0.00025 -0.00044 -0.00056 -0.00045 -0.00057 -0.00043 -0.00055 -0.00013 -0.00010 -0.00001 0.00002 0.00013 0.00014 0.00001 0.00001 0.00007 0.00000 0.00005 -0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00006 -0.00006 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00003 -0.00003 -0.00006 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00006 0.00006 -0.00002 -0.00002 -0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00007 -0.00000 0.00005 0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00001 -0.00004 0.00000 0.00001 0.00005 -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00002 0.00001 -0.00002 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00004 0.00005 -0.00005 0.00005 -0.00005 -0.00001 0.00002 0.00002 -0.00009 0.00002 0.00002 0.00010 0.00004 -0.00012 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00004 -0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00004 -0.00000 -0.00001 -0.00002 -0.00001 -0.00000 0.00002 -0.00001 0.00004 -0.00002 0.00001 -0.00004 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00003 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00006 0.00006 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00007 -0.00005 0.00022 0.00026 -0.00033 -0.00032 -0.00033 -0.00052 -0.00046 0.00072 0.00069 0.00018 0.00006 0.00015 0.00002 -0.00024 -0.00004 -0.00022 -0.00002 0.00041 0.00039 0.00038 0.00049 0.00047 0.00046 0.00046 0.00044 0.00043 0.00008 0.00008 0.00009 0.00008 0.00008 0.00008 0.00008 0.00008 0.00008 -0.00011 0.00009 -0.00017 0.00003 -0.00027 -0.00021 -0.00020 -0.00015 -0.00014 -0.00008 0.00065 0.00070 0.00063 0.00068 0.00044 0.00049 0.00008 0.00005 0.00002 -0.00000 0.00024 0.00018 0.00023 0.00026 0.00020 0.00025 -0.00044 -0.00056 -0.00045 -0.00057 -0.00043 -0.00055 -0.00013 -0.00010 -0.00001 0.00002 0.00013 0.00014 0.00001 0.00001 0.00007 0.00000 0.00005 -0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00006 -0.00006 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00003 -0.00003 -0.00006 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00006 0.00006 -0.00002 -0.00002 -0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00001 3.30884 2.56526 2.54665 2.55357 2.57820 2.73536 2.27691 2.59599 2.63198 2.17727 2.87162 2.88211 2.86824 2.87193 2.92048 2.77442 2.04770 2.80555 2.04646 2.05004 2.06484 2.06649 2.06743 2.06720 2.06477 2.51988 2.04286 2.84615 2.86178 2.78433 2.06345 2.63865 2.62888 2.62767 2.04308 2.64116 2.04814 2.64135 2.62379 2.04776 2.04631 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.324,-.7411,-.7898;2.1382,-2.9734,-.8517;2.5061,-2.0878,-2.8009;.6364,-1.6933,-1.7657;-.526,2.0966,-.4451;-.0037,4.2343,-.9393;-2.7608,-2.3894,.3552;-3.3735,3.4859,.7509;1.8245,2.1241,1.4899;2.3832,1.5772,.1868;1.6131,2.9169,.2043;.6825,1.4173,2.1972;2.8354,2.7224,2.4541;1.8503,.372,-.4607;.3063,3.1777,-.4503;2.5806,-.6444,-.9207;-1.8511,2.2624,-1.0035;1.9673,-1.8466,-1.5894;-2.3767,.8757,-1.3104;-2.6998,2.9647,-.0249;-2.3258,-.0971,-.31;-2.8943,.5747,-2.5661;-2.7799,-1.3833,-.58;-3.3706,-.7154,-2.8156;-3.314,-1.6952,-1.8335;-1.8872,-2.2619,1.4324;-2.392,-1.9173,2.6805;-.5329,-2.5231,1.2453;-1.5163,-1.8285,3.7634;.3335,-2.4288,2.3312;-.1558,-2.0805,3.5909;3.4511,1.7113,.0611;2.2454,3.7888,.0908;.0065,.906,1.5202;1.088,.6712,2.8848;.0993,2.1348,2.781;2.3497,3.4558,3.1045;3.2633,1.9388,3.0862;3.6552,3.2222,1.9325;.7801,.2899,-.5889;-1.7914,2.8748,-1.9055;-1.9346,.1455,.6682;-2.9268,1.3299,-3.3428;-3.7758,-.9596,-3.7905;-3.6647,-2.7032,-2.0164;-3.4519,-1.7227,2.7898;-.1768,-2.7989,.2626;-1.9005,-1.561,4.741;1.3884,-2.634,2.1894;.5194,-2.0115,4.4361; 0.1462932 0.1287553 0.1090491 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= 804 RedAO= T EigKep= 1.01D-06 NBF= 804 NBsUse= 801 1.00D-06 EigRej= 6.95D-07 NBFU= 801 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= 834 834 834 834 834 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1928.47643273431 -1928.47643273436 -0.000000000050 -1928.47643273 2 1.921756419584e+03 -1.134935986912e+04 4.088194365682e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414167521 LenY= 1413469461 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= 50. Will process 51 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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. 15454 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= 780000000 NMat= 150 IRICut= 375 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 76.56% of shell-pairs survive, threshold= 0.20 IRatSp=77. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 7.95D-14 1.00D-09 XBig12= 3.08D+02 4.89D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 7.95D-14 1.00D-09 XBig12= 7.83D+01 1.91D+00. 150 vectors produced by pass 2 Test12= 7.95D-14 1.00D-09 XBig12= 1.18D+00 6.68D-02. 150 vectors produced by pass 3 Test12= 7.95D-14 1.00D-09 XBig12= 6.60D-03 7.74D-03. 150 vectors produced by pass 4 Test12= 7.95D-14 1.00D-09 XBig12= 2.38D-05 4.49D-04. 144 vectors produced by pass 5 Test12= 7.95D-14 1.00D-09 XBig12= 4.48D-08 1.50D-05. 66 vectors produced by pass 6 Test12= 7.95D-14 1.00D-09 XBig12= 6.51D-11 3.47D-07. 3 vectors produced by pass 7 Test12= 7.95D-14 1.00D-09 XBig12= 7.40D-14 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 963 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 289.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.030 -9.044 283.139 20.430 9.434 293.923 431.061 -23.984 437.387 16.915 19.834 464.231 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT186660.600S 2024-09-21T16:11:24.000 -101.58192 -24.73469 -24.72835 -24.72828 -19.20275 -19.17873 -19.13883 -14.33194 -10.45399 -10.33361 -10.30409 -10.27046 -10.26104 -10.25096 -10.23274 -10.22641 -10.22640 -10.22529 -10.22385 -10.21932 -10.20074 -10.19840 -10.19807 -10.19596 -10.19534 -10.19495 -10.19359 -10.19186 -10.19138 -10.18872 -10.18185 -9.49639 -7.26118 -7.25109 -7.25078 -1.33779 -1.25132 -1.24615 -1.14302 -1.09946 -1.05564 -0.93086 -0.92496 -0.90676 -0.89236 -0.87559 -0.82734 -0.80881 -0.78371 -0.77081 -0.77030 -0.76199 -0.74955 -0.74012 -0.71795 -0.68988 -0.66197 -0.65265 -0.63539 -0.63447 -0.62400 -0.61705 -0.61536 -0.60281 -0.57849 -0.57394 -0.56666 -0.56321 -0.53329 -0.52468 -0.51355 -0.51105 -0.50054 -0.49615 -0.49280 -0.49244 -0.48887 -0.48219 -0.47276 -0.46767 -0.46230 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2.22902 2.23641 2.25562 2.26290 2.27606 2.29905 2.32214 2.32631 2.33495 2.34494 2.35419 2.36484 2.39356 2.40065 2.40683 2.41743 2.43428 2.44303 2.44737 2.46491 2.47148 2.47545 2.47775 2.49112 2.49909 2.50422 2.51510 2.53678 2.54173 2.55801 2.58147 2.60281 2.61381 2.62189 2.62835 2.63849 2.64404 2.65390 2.66365 2.66876 2.68578 2.70323 2.71131 2.71210 2.71912 2.72502 2.73825 2.74031 2.74856 2.76057 2.76775 2.77246 2.77446 2.77895 2.78346 2.79537 2.79958 2.80202 2.80527 2.80952 2.81500 2.81704 2.83353 2.83435 2.83994 2.85096 2.86720 2.86933 2.87569 2.88725 2.89315 2.89480 2.90056 2.90316 2.91574 2.93466 2.93734 2.94171 2.94975 2.95724 2.96545 2.96882 2.97705 2.98497 2.99304 3.01249 3.02411 3.03517 3.04886 3.06238 3.07574 3.08120 3.09598 3.11450 3.11701 3.12104 3.14073 3.14684 3.16011 3.16992 3.18106 3.19515 3.20062 3.21505 3.24206 3.26720 3.27550 3.32109 3.33154 3.34382 3.35525 3.37282 3.37958 3.39726 3.41546 3.42613 3.43921 3.51583 3.52640 3.53581 3.54849 3.56128 3.57048 3.62233 3.62899 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl F F 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 C H H H H H H H H H H H H H H H H H H H 0.572344 -0.034446 -0.049114 -0.091221 0.080317 -0.191863 0.067334 -0.215924 0.023947 -0.656225 -0.288010 -0.624205 -0.169970 0.224152 -0.198103 -0.146385 0.133054 0.050761 1.077298 -0.423452 1.181897 -0.480146 -1.225468 -0.115338 -0.754340 -0.324094 -0.307008 0.136325 0.043673 0.040762 -0.257986 0.176382 0.184809 0.111915 0.156956 0.169574 0.164628 0.153550 0.142051 0.213258 0.199522 0.169142 0.119352 0.136104 0.136940 0.139039 0.152262 0.131858 0.137256 0.126837 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl F F 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 C 0.572344 -0.034446 -0.049114 -0.091221 0.080317 -0.191863 0.067334 -0.215924 0.023947 -0.479843 -0.103202 -0.185761 0.290259 0.437410 -0.198103 -0.146385 0.332576 0.050761 1.077298 -0.423452 1.351039 -0.360794 -1.225468 0.020766 -0.617400 -0.324094 -0.167970 0.288587 0.175532 0.178018 -0.131148 0.00000 8.71478383e-01 -3.95789299e-01 4.36614025e-01 2.90030088e+02 -9.04373101e+00 2.83139295e+02 2.04300068e+01 9.43415273e+00 2.93922600e+02 -4.0830 -2.0842 -0.0021 -0.0017 -0.0009 1.9821 8.0166 17.6161 21.9302 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.9759 17.6080 21.9239 27.5711 37.7457 42.0802 47.4395 57.0358 61.0578 64.3206 72.8036 92.0747 95.7226 121.7104 133.9223 174.3656 179.1753 197.8251 204.7125 213.7135 224.2333 240.9899 246.3789 258.2183 283.7031 291.8200 304.5583 329.9810 353.1339 370.2997 382.2634 394.7648 415.8965 424.0905 430.1819 458.9315 473.3949 479.6066 488.8888 509.9809 522.6372 547.2903 579.2703 580.3818 601.3900 622.4469 629.1080 636.2570 649.7413 651.3777 665.3609 706.4346 710.4081 712.1873 734.6328 768.4266 796.1992 801.2842 805.2430 824.4969 848.4919 851.6205 875.5420 889.0966 906.9810 934.7689 939.9107 941.2604 952.6400 962.3482 976.9382 989.4797 989.9360 992.4070 1006.6653 1007.5533 1014.1197 1015.5109 1019.1245 1020.9264 1042.3777 1064.6865 1087.3963 1094.3262 1107.5612 1108.8939 1141.3405 1145.5290 1171.3623 1187.2781 1188.4157 1189.7695 1195.1247 1223.8314 1226.2440 1257.2677 1266.9438 1284.5705 1296.0414 1321.9244 1331.1527 1335.0160 1345.5016 1347.1918 1355.6380 1363.3214 1389.4727 1417.5551 1431.0325 1444.0880 1475.6538 1482.3968 1483.8665 1492.9706 1506.4435 1515.2565 1518.1626 1523.1895 1626.6944 1630.7950 1639.1437 1645.1642 1700.2712 1785.5966 2354.3219 3020.7980 3040.0459 3082.4644 3084.3776 3093.9088 3095.1156 3157.8412 3165.3141 3171.5330 3173.6034 3175.5403 3176.8061 3185.6698 3187.1725 3196.7579 3200.1089 3207.5186 3216.9523 3226.4894 6.8743 7.3957 4.9556 11.2571 6.2269 6.6508 6.7385 8.5384 8.9838 6.0708 6.2397 5.7526 8.5335 5.5327 3.5547 2.0010 3.1748 3.8505 4.4361 4.0163 3.1909 5.7462 1.7069 5.7737 6.0530 3.8691 5.4166 4.9428 4.2370 15.8152 5.5993 2.6801 5.5619 2.9764 6.7928 3.9279 3.5981 7.9252 3.9883 4.2309 3.8101 13.0418 6.9547 7.5720 5.1477 8.7717 6.0493 4.8919 7.5269 6.6048 4.3048 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Gaussian 16 21-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C23H19ClF3NO3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Cyhalothrin_gamma CONF166 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 19 19 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 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 835 A 804 A 804 1285 835 116 116 3410.9974184394 50 50 50 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 -0.0647673239 0.000000 3.124815 0.000000 3.026983 2.172243 0.000000 3.931537 2.174703 2.173223 0.000000 5.629716 5.741787 5.679140 4.178326 0.000000 6.595883 7.519699 7.052202 6.019026 2.255364 0.000000 7.363583 5.079171 6.147505 4.064969 5.075406 7.290500 0.000000 8.915875 8.641145 8.845973 7.016877 3.386601 3.843574 5.920400 0.000000 4.433246 5.618290 6.051029 5.155785 3.044622 3.700880 6.533296 5.424007 0.000000 3.177226 4.673948 4.730060 4.190368 3.022022 3.745132 6.497918 6.091087 1.519603 0.000000 4.660273 6.007191 5.905564 5.107688 2.381245 2.378522 6.878329 5.048677 1.525171 1.545427 0.000000 5.180837 5.540121 6.371171 5.038084 2.983935 4.271312 5.453543 4.777263 1.517806 2.638037 2.662045 0.000000 4.973372 6.622382 7.131680 6.491526 4.482855 4.675650 7.864718 6.483407 1.519757 2.580002 2.567786 2.530613 0.000000 2.732434 3.380433 3.457942 2.728024 2.936249 4.310910 5.436358 6.201048 2.622001 1.468170 2.641019 3.085536 3.871719 0.000000 5.622613 6.430574 6.171696 5.056219 1.364321 1.204893 6.406916 3.883175 2.679392 2.698348 1.484635 3.201463 3.877999 3.202490 0.000000 1.750968 2.371554 2.371446 2.365106 4.170201 5.520974 5.762242 7.436770 3.747983 2.490219 3.858116 4.192240 4.773869 1.333462 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4.636377 5.845292 2.525572 5.518308 1.391145 3.493911 2.421593 0.000000 7.135928 5.175868 5.776674 3.629470 4.148324 6.276502 1.373742 5.082633 6.147081 6.000844 6.197254 5.248351 7.589103 4.953251 5.508573 5.421878 3.785980 4.875401 2.408196 4.384046 1.390505 2.791273 0.000000 7.956814 6.269140 6.034824 4.256142 4.649579 6.273442 3.637067 5.511001 7.320428 6.883073 6.866646 6.790052 8.837571 5.829806 5.854104 6.245974 3.802667 5.592562 2.405269 4.667008 2.784227 1.397642 2.406871 0.000000 7.767736 5.685395 5.912947 3.950970 4.906976 6.849560 2.361835 5.790195 7.213540 6.873696 7.049841 6.473514 8.701335 5.729594 6.226120 6.056644 4.300204 5.289100 2.786001 5.036125 2.418951 2.421780 1.397745 1.388450 0.000000 6.769822 4.682681 6.103460 4.113413 4.937158 7.167595 1.392792 5.975867 5.746050 5.875943 6.370365 4.552551 6.941955 4.948837 6.160004 5.302354 5.138571 4.915424 4.196140 5.486510 2.813370 5.004839 2.370393 4.757964 3.608753 0.000000 7.650605 5.840807 7.352982 5.384304 5.418864 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7.053045 7.417994 5.855411 8.208019 6.036669 8.330632 7.355444 3.857020 3.401081 3.398536 2.151788 2.153902 1.083924 6.449334 7.450077 4.156650 3.150651 4.484196 5.917344 4.995594 6.594886 5.533021 8.332597 4.987156 9.140662 9.339825 7.721370 4.308780 4.303798 2.480378 2.487955 0.000000 C23H19ClF3NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.324,-.7411,-.7898;2.1382,-2.9734,-.8517;2.5061,-2.0878,-2.8009;.6364,-1.6933,-1.7657;-.526,2.0966,-.4451;-.0037,4.2343,-.9393;-2.7608,-2.3894,.3552;-3.3735,3.4859,.7509;1.8245,2.1241,1.4899;2.3832,1.5772,.1868;1.6131,2.9169,.2043;.6825,1.4173,2.1972;2.8354,2.7224,2.4541;1.8503,.372,-.4607;.3063,3.1777,-.4503;2.5806,-.6444,-.9207;-1.8511,2.2624,-1.0035;1.9673,-1.8466,-1.5894;-2.3767,.8757,-1.3104;-2.6998,2.9647,-.0249;-2.3258,-.0971,-.31;-2.8943,.5747,-2.5661;-2.7799,-1.3833,-.58;-3.3706,-.7154,-2.8156;-3.314,-1.6952,-1.8335;-1.8872,-2.2619,1.4324;-2.392,-1.9173,2.6805;-.5329,-2.5231,1.2453;-1.5163,-1.8285,3.7634;.3335,-2.4288,2.3312;-.1558,-2.0805,3.5909;3.4511,1.7113,.0611;2.2454,3.7888,.0908;.0065,.906,1.5202;1.088,.6712,2.8848;.0993,2.1348,2.781;2.3497,3.4558,3.1045;3.2633,1.9388,3.0862;3.6552,3.2222,1.9325;.7801,.2899,-.5889;-1.7914,2.8748,-1.9055;-1.9346,.1455,.6682;-2.9268,1.3299,-3.3428;-3.7758,-.9596,-3.7905;-3.6647,-2.7032,-2.0164;-3.4519,-1.7227,2.7898;-.1768,-2.7989,.2626;-1.9005,-1.561,4.741;1.3884,-2.634,2.1894;.5194,-2.0115,4.4361; 0.1462932 0.1287553 0.1090491 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= 804 RedAO= T EigKep= 1.01D-06 NBF= 804 NBsUse= 801 1.00D-06 EigRej= 6.95D-07 NBFU= 801 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= 834 834 834 834 834 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1928.47643273450 -1928.47643273437 0.000000000135 -1928.47643273 2 1.921756419521e+03 -1.134935986944e+04 4.088194366067e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414167521 LenY= 1413469461 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.25398 0.25791 0.26022 0.26152 0.26510 0.26654 0.26826 0.26919 0.27141 0.27297 0.27388 0.27921 0.27989 0.28606 0.28710 0.28993 0.29342 0.29740 0.29953 0.30267 0.30346 0.30921 0.31086 0.31260 0.31693 0.31906 0.32134 0.32495 0.32671 0.33107 0.33640 0.34018 0.34111 0.34282 0.34667 0.35035 0.35251 0.35598 0.36006 0.36465 0.36808 0.37160 0.37574 0.37760 0.37939 0.38387 0.38640 0.39200 0.39349 0.40093 0.40300 0.40556 0.40916 0.42022 0.42139 0.42706 0.43019 0.43809 0.44194 0.44317 0.44632 0.45728 0.45945 0.46109 0.46447 0.47386 0.47951 0.48359 0.48510 0.49492 0.49734 0.50207 0.50681 0.50980 0.51274 0.52494 0.52800 0.53591 0.53848 0.54111 0.54428 0.55478 0.55797 0.56170 0.56424 0.56694 0.57628 0.58321 0.58406 0.58761 0.59314 0.59992 0.60264 0.60752 0.61221 0.61766 0.62079 0.62323 0.63269 0.64055 0.64158 0.64416 0.64653 0.64900 0.65168 0.65755 0.66518 0.66826 0.66977 0.67188 0.67592 0.67797 0.68189 0.68357 0.68466 0.68856 0.69198 0.69621 0.70113 0.70482 0.70601 0.70715 0.71083 0.71677 0.71883 0.72424 0.72803 0.73158 0.74130 0.74320 0.74568 0.74897 0.75353 0.75930 0.76514 0.77272 0.77556 0.77912 0.78362 0.78757 0.79208 0.79539 0.80114 0.80786 0.81245 0.81883 0.82372 0.83005 0.83179 0.83841 0.84173 0.84874 0.84989 0.85435 0.85978 0.86957 0.87598 0.87958 0.88348 0.88691 0.89712 0.90206 0.90444 0.91488 0.91742 0.92213 0.93073 0.93782 0.94277 0.94733 0.95168 0.95710 0.96242 0.97183 0.97811 0.97828 0.98973 0.99115 0.99591 1.00914 1.01809 1.02818 1.03723 1.03884 1.04285 1.04763 1.05107 1.06181 1.06375 1.06836 1.07370 1.08547 1.08883 1.09455 1.10044 1.10469 1.11609 1.12222 1.13911 1.14063 1.15161 1.16152 1.16609 1.17160 1.17617 1.19152 1.19361 1.20877 1.21537 1.22287 1.23737 1.24447 1.26365 1.26739 1.28658 1.29167 1.29969 1.31006 1.31659 1.32186 1.33544 1.34315 1.34882 1.35887 1.36659 1.38165 1.38474 1.39317 1.40509 1.41176 1.41589 1.43423 1.43699 1.44536 1.45033 1.45346 1.45509 1.46784 1.47275 1.48237 1.48722 1.49528 1.50434 1.50822 1.51424 1.51780 1.51906 1.52257 1.52974 1.53454 1.53993 1.54573 1.55013 1.55342 1.56339 1.56503 1.56605 1.57363 1.57770 1.58332 1.59077 1.59255 1.59851 1.60101 1.60590 1.61895 1.62906 1.63703 1.63880 1.64288 1.64762 1.65820 1.66183 1.66757 1.66862 1.67734 1.67974 1.68427 1.69532 1.70391 1.70984 1.71610 1.72422 1.72696 1.73845 1.74029 1.74952 1.75415 1.75619 1.76373 1.77432 1.77668 1.79464 1.79819 1.81079 1.82043 1.82205 1.82668 1.83959 1.84323 1.85047 1.85237 1.86810 1.87772 1.87909 1.88716 1.89397 1.90733 1.91293 1.91616 1.91668 1.92398 1.92937 1.93770 1.94374 1.94813 1.95545 1.96033 1.96686 1.97352 1.98181 1.98783 1.99619 1.99980 2.01217 2.01471 2.02290 2.02762 2.03621 2.04337 2.05834 2.06283 2.07210 2.07329 2.08080 2.08708 2.08877 2.09194 2.10291 2.10761 2.11649 2.12501 2.13266 2.14930 2.16500 2.18115 2.18740 2.19692 2.20189 2.22017 2.22902 2.23641 2.25562 2.26290 2.27606 2.29905 2.32214 2.32631 2.33495 2.34494 2.35419 2.36484 2.39356 2.40065 2.40683 2.41743 2.43428 2.44303 2.44737 2.46491 2.47148 2.47545 2.47775 2.49112 2.49909 2.50422 2.51510 2.53678 2.54173 2.55801 2.58147 2.60281 2.61381 2.62189 2.62835 2.63849 2.64404 2.65390 2.66365 2.66876 2.68578 2.70323 2.71131 2.71210 2.71912 2.72502 2.73825 2.74031 2.74856 2.76057 2.76775 2.77246 2.77446 2.77895 2.78346 2.79537 2.79958 2.80202 2.80527 2.80952 2.81500 2.81704 2.83353 2.83435 2.83994 2.85096 2.86720 2.86933 2.87569 2.88725 2.89315 2.89480 2.90056 2.90316 2.91574 2.93466 2.93734 2.94171 2.94975 2.95724 2.96545 2.96882 2.97705 2.98497 2.99304 3.01249 3.02411 3.03517 3.04886 3.06238 3.07574 3.08120 3.09598 3.11450 3.11701 3.12104 3.14073 3.14684 3.16011 3.16992 3.18106 3.19515 3.20062 3.21505 3.24206 3.26720 3.27550 3.32109 3.33154 3.34382 3.35525 3.37282 3.37958 3.39726 3.41546 3.42613 3.43921 3.51583 3.52640 3.53581 3.54849 3.56128 3.57048 3.62233 3.62899 3.65445 3.66330 3.69643 3.69924 3.70644 3.72847 3.73228 3.74163 3.75929 3.76046 3.77404 3.78385 3.79763 3.81044 3.83602 3.84312 3.88592 3.90117 3.91531 3.94943 3.98095 4.00305 4.01108 4.01257 4.02211 4.03046 4.08593 4.09417 4.11437 4.11829 4.13715 4.14963 4.15078 4.15848 4.17691 4.18692 4.18754 4.25205 4.29007 4.35576 4.53728 4.55008 4.65940 4.69540 4.83082 4.84371 4.92127 4.96136 5.09477 5.13328 5.16752 5.23285 5.44040 5.45527 5.63707 5.86502 5.88946 6.31735 6.36847 6.38344 6.39547 6.41356 6.45357 6.49155 6.73193 6.79829 9.79597 23.51083 23.61651 23.63071 23.64682 23.77768 23.78198 23.85833 23.87999 23.93540 23.94124 23.94510 23.96534 23.98020 23.99349 24.00495 24.06205 24.07094 24.08278 24.08646 24.17054 24.18533 24.19456 24.35236 25.89774 26.18691 26.68683 35.87897 49.92992 49.98410 50.01283 66.75010 66.77051 66.81712 215.79492 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl F F 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 C H H H H H H H H H H H H H H H H H H H 0.572344 -0.034446 -0.049114 -0.091221 0.080317 -0.191863 0.067334 -0.215924 0.023947 -0.656225 -0.288010 -0.624205 -0.169970 0.224152 -0.198103 -0.146385 0.133054 0.050761 1.077298 -0.423452 1.181897 -0.480146 -1.225468 -0.115338 -0.754340 -0.324094 -0.307008 0.136325 0.043673 0.040762 -0.257986 0.176382 0.184809 0.111915 0.156956 0.169574 0.164628 0.153550 0.142051 0.213258 0.199522 0.169142 0.119352 0.136104 0.136940 0.139039 0.152262 0.131858 0.137256 0.126837 -0.00000 2.2151 -1.0060 1.1098 2.6740 -191.1168 -212.0244 -173.4833 18.1971 16.0987 -2.1270 1.0914 -19.8163 18.7249 18.1971 16.0987 -2.1270 101.8191 -113.1921 -16.7130 76.2880 -30.6477 -28.4066 -19.5494 -9.5028 -19.1813 14.3406 -6612.4502 -5927.5337 -3511.7817 198.8325 47.7898 149.1907 185.9429 25.6041 21.7710 -2090.2653 -1596.8878 -1530.2383 -36.1838 133.5566 18.9824 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON23 ALCAMI 2024-09-21T00:00:00.000 0 Wavefunction Cyhalothrin_gamma CONF166 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1928.4764327 RMSD=5.670e-10 Dipole=-1.0452264,0.1143723,0.034299 Quadrupole=-0.9777235,1.3471897,-0.3694662,-14.9696263,17.514007,1.507379 PG=C01 [X(C23H19Cl1F3N1O3)] 0 -3.3216313724 1.4814544825 2.5120617777 0 -2.6637396338 -1.5423425023 2.0781283082 0 -1.6713356316 -0.6959332207 3.8151852792 0 -0.5116489862 -1.2302921633 2.0566388637 0 1.5677261419 1.5417536326 -0.2779640486 0 2.3851598211 3.6260561964 -0.0056537898 0 0.829010673 -3.4117723867 -1.1005353953 0 3.8704192855 1.3901425896 -2.7566094624 0 -1.0737424414 2.8381758433 -1.0600488751 0 -1.1823200976 2.5738330282 0.4324411718 0 0.0261971171 3.3511665501 -0.1364033302 0 -0.8416321887 1.6953982824 -2.0316045192 0 -1.9938541737 3.9105036298 -1.6196634272 0 -1.0518537067 1.2310175492 1.0115332153 0 1.4378969601 2.8916239 -0.1284086706 0 -1.8833425934 0.6902578087 1.902782961 0 2.9066234156 0.9959888722 -0.3466096841 0 -1.6805622703 -0.6911507707 2.4675951914 0 2.7963283997 -0.4823297897 -0.037105554 0 3.4531307113 1.2332409734 -1.6941882221 0 1.8610653331 -1.2461156312 -0.738254235 0 3.6061655545 -1.0671718837 0.9310924266 0 1.7266957709 -2.5999212276 -0.4507469379 0 3.4780245891 -2.4342637828 1.1919436662 0 2.5431559399 -3.2021870974 0.5106888945 0 -0.255925924 -2.8094301721 -1.7329643123 0 -0.2589920672 -2.6962748288 -3.1180869929 0 -1.3328020369 -2.3712247129 -0.9676204933 0 -1.3661116448 -2.1260274071 -3.7477420663 0 -2.4314865172 -1.8007151042 -1.6047672318 0 -2.4498899926 -1.6759706793 -2.994656943 0 -1.8820809685 3.214893617 0.9554743036 0 -0.0004572025 4.414629124 0.0663308228 0 -0.2640498342 0.8803307237 -1.6085971499 0 -1.8044656779 1.2877617926 -2.3489482963 0 -0.3171026171 2.0570789567 -2.9203627564 0 -1.5659557796 4.3380767762 -2.5312557323 0 -2.9668744768 3.4787145417 -1.8715316265 0 -2.1578992484 4.7236320404 -0.908500062 0 -0.213899443 0.6203309958 0.7057001493 0 3.5452734784 1.508038811 0.3760579445 0 1.2431343376 -0.7895029368 -1.4988850115 0 4.326935684 -0.4707617776 1.4783314204 0 4.1044641913 -2.8990959572 1.9441093114 0 2.4212417708 -4.2590899741 0.7123762522 0 0.5956317856 -3.0496714034 -3.6819669409 0 -1.3008026498 -2.4847143765 0.1069782211 0 -1.3781492085 -2.0338940139 -4.8276837333 0 -3.2728683081 -1.4606655705 -1.0118885425 0 -3.3077900569 -1.2353410481 -3.4893732545 Gaussian 16 21-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C23H19ClF3NO3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3216,1.4815,2.5121;-2.6637,-1.5423,2.0781;-1.6713,-.6959,3.8152;-.5116,-1.2303,2.0566;1.5677,1.5418,-.278;2.3852,3.6261,-.0057;.829,-3.4118,-1.1005;3.8704,1.3901,-2.7566;-1.0737,2.8382,-1.06;-1.1823,2.5738,.4324;.0262,3.3512,-.1364;-.8416,1.6954,-2.0316;-1.9939,3.9105,-1.6197;-1.0519,1.231,1.0115;1.4379,2.8916,-.1284;-1.8833,.6903,1.9028;2.9066,.996,-.3466;-1.6806,-.6912,2.4676;2.7963,-.4823,-.0371;3.4531,1.2332,-1.6942;1.8611,-1.2461,-.7383;3.6062,-1.0672,.9311;1.7267,-2.5999,-.4507;3.478,-2.4343,1.1919;2.5432,-3.2022,.5107;-.2559,-2.8094,-1.733;-.259,-2.6963,-3.1181;-1.3328,-2.3712,-.9676;-1.3661,-2.126,-3.7477;-2.4315,-1.8007,-1.6048;-2.4499,-1.676,-2.9947;-1.8821,3.2149,.9555;-.0005,4.4146,.0663;-.2641,.8803,-1.6086;-1.8045,1.2878,-2.3489;-.3171,2.0571,-2.9204;-1.566,4.3381,-2.5313;-2.9669,3.4787,-1.8715;-2.1579,4.7236,-.9085;-.2139,.6203,.7057;3.5453,1.508,.3761;1.2431,-.7895,-1.4989;4.3269,-.4708,1.4783;4.1045,-2.8991,1.9441;2.4212,-4.2591,.7124;.5956,-3.0497,-3.682;-1.3008,-2.4847,.107;-1.3781,-2.0339,-4.8277;-3.2729,-1.4607,-1.0119;-3.3078,-1.2353,-3.4894; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 Cyhalothrin_gamma CONF166 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 19 19 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 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 835 A 804 A 804 1285 835 116 116 3410.9974184394 50 50 50 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 -0.0647673239 0.000000 3.124815 0.000000 3.026983 2.172243 0.000000 3.931537 2.174703 2.173223 0.000000 5.629716 5.741787 5.679140 4.178326 0.000000 6.595883 7.519699 7.052202 6.019026 2.255364 0.000000 7.363583 5.079171 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6.493334 8.333637 4.545518 6.600064 6.166425 6.995599 7.278680 4.691858 6.782798 6.697953 7.367091 7.278421 6.900688 7.423982 6.540891 6.620742 5.276034 7.677333 5.396112 7.744587 6.726051 3.382030 2.148018 3.875040 1.083931 3.398688 2.153306 7.826151 8.211752 4.482905 4.166446 4.636783 6.775756 6.453816 7.850616 6.246497 7.991515 4.415941 8.646225 8.755844 7.076661 2.498056 4.955816 0.000000 4.590934 3.150542 5.142992 4.134400 5.743215 7.674668 4.543136 7.886553 4.828924 4.767983 5.899495 4.112356 5.554703 4.033894 6.474123 3.879763 6.683103 3.903127 6.224347 7.277481 5.145695 7.158989 5.158335 7.167937 6.259175 3.382463 3.878950 2.143580 3.400488 1.084003 2.157550 5.259816 6.811044 3.858667 3.390839 4.975274 6.232771 5.022957 6.284853 4.078964 7.564830 4.591504 8.058420 8.076635 6.574736 4.961809 2.487887 4.298703 0.000000 6.587746 5.613032 7.505033 6.211013 6.464987 8.257067 5.249430 7.678333 5.242721 5.865838 6.587407 4.098324 5.630449 5.606276 7.130881 5.900197 7.312642 6.199152 7.053045 7.417994 5.855411 8.208019 6.036669 8.330632 7.355444 3.857020 3.401081 3.398536 2.151788 2.153902 1.083924 6.449334 7.450077 4.156650 3.150651 4.484196 5.917344 4.995594 6.594886 5.533021 8.332597 4.987156 9.140662 9.339825 7.721370 4.308780 4.303798 2.480378 2.487955 0.000000 C23H19ClF3NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.324,-.7411,-.7898;2.1382,-2.9734,-.8517;2.5061,-2.0878,-2.8009;.6364,-1.6933,-1.7657;-.526,2.0966,-.4451;-.0037,4.2343,-.9393;-2.7608,-2.3894,.3552;-3.3735,3.4859,.7509;1.8245,2.1241,1.4899;2.3832,1.5772,.1868;1.6131,2.9169,.2043;.6825,1.4173,2.1972;2.8354,2.7224,2.4541;1.8503,.372,-.4607;.3063,3.1777,-.4503;2.5806,-.6444,-.9207;-1.8511,2.2624,-1.0035;1.9673,-1.8466,-1.5894;-2.3767,.8757,-1.3104;-2.6998,2.9647,-.0249;-2.3258,-.0971,-.31;-2.8943,.5747,-2.5661;-2.7799,-1.3833,-.58;-3.3706,-.7154,-2.8156;-3.314,-1.6952,-1.8335;-1.8872,-2.2619,1.4324;-2.392,-1.9173,2.6805;-.5329,-2.5231,1.2453;-1.5163,-1.8285,3.7634;.3335,-2.4288,2.3312;-.1558,-2.0805,3.5909;3.4511,1.7113,.0611;2.2454,3.7888,.0908;.0065,.906,1.5202;1.088,.6712,2.8848;.0993,2.1348,2.781;2.3497,3.4558,3.1045;3.2633,1.9388,3.0862;3.6552,3.2222,1.9325;.7801,.2899,-.5889;-1.7914,2.8748,-1.9055;-1.9346,.1455,.6682;-2.9268,1.3299,-3.3428;-3.7758,-.9596,-3.7905;-3.6647,-2.7032,-2.0164;-3.4519,-1.7227,2.7898;-.1768,-2.7989,.2626;-1.9005,-1.561,4.741;1.3884,-2.634,2.1894;.5194,-2.0115,4.4361; 0.1462932 0.1287553 0.1090491 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= 804 RedAO= T EigKep= 1.01D-06 NBF= 804 NBsUse= 801 1.00D-06 EigRej= 6.95D-07 NBFU= 801 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= 834 834 834 834 834 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1928.47643273451 -1928.47643273453 -0.000000000026 -1928.47643273 2 1.921756419521e+03 -1.134935986944e+04 4.088194366067e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414167521 LenY= 1413469461 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 4.6634 265.87 0.0492 0.000 112 122 -0.10995 116 117 0.56407 116 118 0.36664 -1928.30505680 2 Singlet-A 4.8089 257.82 0.0078 0.000 116 117 -0.40529 116 118 0.57120 3 Singlet-A 5.1211 242.11 0.0112 0.000 112 119 0.11932 113 122 -0.11948 114 122 -0.10367 115 117 0.47224 115 118 0.32473 115 120 -0.13973 116 119 0.13252 116 120 -0.18600 116 122 -0.12681 4 Singlet-A 5.2294 237.09 0.0042 0.000 115 117 0.40474 115 120 0.10192 116 120 0.52675 5 Singlet-A 5.2327 236.94 0.0266 0.000 115 117 -0.16741 116 119 0.54956 116 120 0.24360 116 121 -0.17365 116 122 -0.20796 6 Singlet-A 5.2941 234.19 0.0036 0.000 115 117 -0.26444 115 118 0.58239 116 119 -0.13268 116 120 0.23116 7 Singlet-A 5.3151 233.27 0.0670 0.000 111 117 0.13725 111 121 0.10621 114 117 0.60884 114 119 0.11750 114 121 0.12907 8 Singlet-A 5.4201 228.75 0.0290 0.000 111 117 -0.10714 111 121 -0.10021 112 117 0.10181 113 117 0.21906 114 117 0.12138 114 118 0.47641 114 121 -0.13464 115 118 -0.10324 115 120 -0.19063 116 120 0.10802 116 122 -0.19355 9 Singlet-A 5.4556 227.26 0.0078 0.000 112 117 0.12514 113 117 0.55211 114 118 -0.36086 10 Singlet-A 5.4664 226.81 0.0257 0.000 112 117 0.24403 113 118 -0.17936 114 117 0.16776 114 118 0.19035 114 119 -0.11236 115 120 0.20128 116 119 0.29489 116 120 -0.12256 116 121 0.25066 116 122 0.28423 PT65814.500S 2024-09-21T18:32:25.000 -101.58192 -24.73469 -24.72835 -24.72828 -19.20275 -19.17873 -19.13883 -14.33194 -10.45399 -10.33361 -10.30409 -10.27046 -10.26104 -10.25096 -10.23274 -10.22641 -10.22640 -10.22529 -10.22385 -10.21932 -10.20074 -10.19840 -10.19807 -10.19596 -10.19534 -10.19495 -10.19359 -10.19186 -10.19138 -10.18872 -10.18185 -9.49639 -7.26118 -7.25109 -7.25078 -1.33779 -1.25132 -1.24615 -1.14302 -1.09946 -1.05564 -0.93086 -0.92496 -0.90676 -0.89236 -0.87559 -0.82734 -0.80881 -0.78371 -0.77081 -0.77030 -0.76199 -0.74955 -0.74012 -0.71795 -0.68988 -0.66197 -0.65265 -0.63539 -0.63447 -0.62400 -0.61705 -0.61536 -0.60281 -0.57849 -0.57394 -0.56666 -0.56321 -0.53329 -0.52468 -0.51355 -0.51105 -0.50054 -0.49615 -0.49280 -0.49244 -0.48887 -0.48219 -0.47276 -0.46767 -0.46230 -0.45870 -0.45792 -0.45524 -0.44969 -0.44286 -0.43939 -0.43701 -0.43354 -0.43166 -0.41791 -0.41594 -0.41278 -0.40815 -0.39853 -0.39597 -0.39185 -0.38998 -0.38566 -0.38484 -0.37772 -0.37246 -0.36760 -0.36047 -0.35219 -0.34963 -0.34680 -0.34433 -0.34329 -0.32219 -0.30855 -0.28267 -0.27860 -0.27336 -0.26945 -0.25195 -0.05772 -0.05358 -0.03417 -0.03284 -0.02874 -0.02699 -0.01625 -0.00803 -0.00482 -0.00114 0.00336 0.01066 0.01343 0.01507 0.02059 0.02398 0.02768 0.03109 0.03328 0.03629 0.04361 0.04401 0.04523 0.05083 0.05234 0.05475 0.06091 0.06352 0.06435 0.07000 0.07403 0.07503 0.08102 0.08476 0.08719 0.09080 0.09246 0.09352 0.09357 0.09848 0.10043 0.10621 0.10809 0.10918 0.10995 0.11250 0.11417 0.11859 0.12073 0.12129 0.12445 0.12783 0.12873 0.13073 0.13226 0.13551 0.13835 0.13923 0.14344 0.14614 0.14727 0.14943 0.15377 0.15707 0.15912 0.16111 0.16169 0.16249 0.16751 0.16925 0.17113 0.17475 0.17562 0.17735 0.18220 0.18322 0.18718 0.18881 0.19043 0.19274 0.19484 0.19555 0.19766 0.19770 0.19955 0.20441 0.20636 0.20892 0.21175 0.21447 0.21621 0.21698 0.21943 0.22123 0.22417 0.22658 0.22864 0.22908 0.23071 0.23158 0.23480 0.23614 0.23790 0.24171 0.24260 0.24621 0.24804 0.24937 0.25053 0.25398 0.25791 0.26022 0.26152 0.26510 0.26654 0.26826 0.26919 0.27141 0.27297 0.27388 0.27921 0.27989 0.28606 0.28710 0.28993 0.29342 0.29740 0.29953 0.30267 0.30346 0.30921 0.31086 0.31260 0.31693 0.31906 0.32134 0.32495 0.32671 0.33107 0.33640 0.34018 0.34111 0.34282 0.34667 0.35035 0.35251 0.35598 0.36006 0.36465 0.36808 0.37160 0.37574 0.37760 0.37939 0.38387 0.38640 0.39200 0.39349 0.40093 0.40300 0.40556 0.40916 0.42022 0.42139 0.42706 0.43019 0.43809 0.44194 0.44317 0.44632 0.45728 0.45945 0.46109 0.46447 0.47386 0.47951 0.48359 0.48510 0.49492 0.49734 0.50207 0.50681 0.50980 0.51274 0.52494 0.52800 0.53591 0.53848 0.54111 0.54428 0.55478 0.55797 0.56170 0.56424 0.56694 0.57628 0.58321 0.58406 0.58761 0.59314 0.59992 0.60264 0.60752 0.61221 0.61766 0.62079 0.62323 0.63269 0.64055 0.64158 0.64416 0.64653 0.64900 0.65168 0.65755 0.66518 0.66826 0.66977 0.67188 0.67592 0.67797 0.68189 0.68357 0.68466 0.68856 0.69198 0.69621 0.70113 0.70482 0.70601 0.70715 0.71083 0.71677 0.71883 0.72424 0.72803 0.73158 0.74130 0.74320 0.74568 0.74897 0.75353 0.75930 0.76514 0.77272 0.77556 0.77912 0.78362 0.78757 0.79208 0.79539 0.80114 0.80786 0.81245 0.81883 0.82372 0.83005 0.83179 0.83841 0.84173 0.84874 0.84989 0.85435 0.85978 0.86957 0.87598 0.87958 0.88348 0.88691 0.89712 0.90206 0.90444 0.91488 0.91742 0.92213 0.93073 0.93782 0.94277 0.94733 0.95168 0.95710 0.96242 0.97183 0.97811 0.97828 0.98973 0.99115 0.99591 1.00914 1.01809 1.02818 1.03723 1.03884 1.04285 1.04763 1.05107 1.06181 1.06375 1.06836 1.07370 1.08547 1.08883 1.09455 1.10044 1.10469 1.11609 1.12222 1.13911 1.14063 1.15161 1.16152 1.16609 1.17160 1.17617 1.19152 1.19361 1.20877 1.21537 1.22287 1.23737 1.24447 1.26365 1.26739 1.28658 1.29167 1.29969 1.31006 1.31659 1.32186 1.33544 1.34315 1.34882 1.35887 1.36659 1.38165 1.38474 1.39317 1.40509 1.41176 1.41589 1.43423 1.43699 1.44536 1.45033 1.45346 1.45509 1.46784 1.47275 1.48237 1.48722 1.49528 1.50434 1.50822 1.51424 1.51780 1.51906 1.52257 1.52974 1.53454 1.53993 1.54573 1.55013 1.55342 1.56339 1.56503 1.56605 1.57363 1.57770 1.58332 1.59077 1.59255 1.59851 1.60101 1.60590 1.61895 1.62906 1.63703 1.63880 1.64288 1.64762 1.65820 1.66183 1.66757 1.66862 1.67734 1.67974 1.68427 1.69532 1.70391 1.70984 1.71610 1.72422 1.72696 1.73845 1.74029 1.74952 1.75415 1.75619 1.76373 1.77432 1.77668 1.79464 1.79819 1.81079 1.82043 1.82205 1.82668 1.83959 1.84323 1.85047 1.85237 1.86810 1.87772 1.87909 1.88716 1.89397 1.90733 1.91293 1.91616 1.91668 1.92398 1.92937 1.93770 1.94374 1.94813 1.95545 1.96033 1.96686 1.97352 1.98181 1.98783 1.99619 1.99980 2.01217 2.01471 2.02290 2.02762 2.03621 2.04337 2.05834 2.06283 2.07210 2.07329 2.08080 2.08708 2.08877 2.09194 2.10291 2.10761 2.11649 2.12501 2.13266 2.14930 2.16500 2.18115 2.18740 2.19692 2.20189 2.22017 2.22902 2.23641 2.25562 2.26290 2.27606 2.29905 2.32214 2.32631 2.33495 2.34494 2.35419 2.36484 2.39356 2.40065 2.40683 2.41743 2.43428 2.44303 2.44737 2.46491 2.47148 2.47545 2.47775 2.49112 2.49909 2.50422 2.51510 2.53678 2.54173 2.55801 2.58147 2.60281 2.61381 2.62189 2.62835 2.63849 2.64404 2.65390 2.66365 2.66876 2.68578 2.70323 2.71131 2.71210 2.71912 2.72502 2.73825 2.74031 2.74856 2.76057 2.76775 2.77246 2.77446 2.77895 2.78346 2.79537 2.79958 2.80202 2.80527 2.80952 2.81500 2.81704 2.83353 2.83435 2.83994 2.85096 2.86720 2.86933 2.87569 2.88725 2.89315 2.89480 2.90056 2.90316 2.91574 2.93466 2.93734 2.94171 2.94975 2.95724 2.96545 2.96882 2.97705 2.98497 2.99304 3.01249 3.02411 3.03517 3.04886 3.06238 3.07574 3.08120 3.09598 3.11450 3.11701 3.12104 3.14073 3.14684 3.16011 3.16992 3.18106 3.19515 3.20062 3.21505 3.24206 3.26720 3.27550 3.32109 3.33154 3.34382 3.35525 3.37282 3.37958 3.39726 3.41546 3.42613 3.43921 3.51583 3.52640 3.53581 3.54849 3.56128 3.57048 3.62233 3.62899 3.65445 3.66330 3.69643 3.69924 3.70644 3.72847 3.73228 3.74163 3.75929 3.76046 3.77404 3.78385 3.79763 3.81044 3.83602 3.84312 3.88592 3.90117 3.91531 3.94943 3.98095 4.00305 4.01108 4.01257 4.02211 4.03046 4.08593 4.09417 4.11437 4.11829 4.13715 4.14963 4.15078 4.15848 4.17691 4.18692 4.18754 4.25205 4.29007 4.35576 4.53728 4.55008 4.65940 4.69540 4.83082 4.84371 4.92127 4.96136 5.09477 5.13328 5.16752 5.23285 5.44040 5.45527 5.63707 5.86502 5.88946 6.31735 6.36847 6.38344 6.39547 6.41356 6.45357 6.49155 6.73193 6.79829 9.79597 23.51083 23.61651 23.63071 23.64682 23.77768 23.78198 23.85833 23.87999 23.93540 23.94124 23.94510 23.96534 23.98020 23.99349 24.00495 24.06205 24.07094 24.08278 24.08646 24.17054 24.18533 24.19456 24.35236 25.89774 26.18691 26.68683 35.87897 49.92992 49.98410 50.01283 66.75010 66.77051 66.81712 215.79492 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl F F 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 C H H H H H H H H H H H H H H H H H H H 0.572344 -0.034446 -0.049114 -0.091221 0.080317 -0.191863 0.067334 -0.215924 0.023947 -0.656225 -0.288010 -0.624205 -0.169970 0.224152 -0.198103 -0.146385 0.133054 0.050761 1.077298 -0.423452 1.181897 -0.480146 -1.225468 -0.115338 -0.754340 -0.324094 -0.307008 0.136325 0.043673 0.040762 -0.257986 0.176382 0.184809 0.111915 0.156956 0.169574 0.164628 0.153550 0.142051 0.213258 0.199522 0.169142 0.119352 0.136104 0.136940 0.139038 0.152262 0.131858 0.137256 0.126837 -0.00000 2.2151 -1.0060 1.1098 2.6740 -191.1168 -212.0244 -173.4833 18.1971 16.0987 -2.1270 1.0914 -19.8163 18.7249 18.1971 16.0987 -2.1270 101.8191 -113.1921 -16.7130 76.2880 -30.6477 -28.4066 -19.5494 -9.5028 -19.1813 14.3406 -6612.4502 -5927.5337 -3511.7817 198.8325 47.7898 149.1907 185.9429 25.6041 21.7710 -2090.2653 -1596.8878 -1530.2383 -36.1838 133.5566 18.9824 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON23 ALCAMI 2024-09-21T00:00:00.000 0 Electronic spectrum Cyhalothrin_gamma CONF166 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1928.4764327 RMSD=5.606e-10 PG=C01 [X(C23H19Cl1F3N1O3)] 0 -3.3216313724 1.4814544825 2.5120617777 0 -2.6637396338 -1.5423425023 2.0781283082 0 -1.6713356316 -0.6959332207 3.8151852792 0 -0.5116489862 -1.2302921633 2.0566388637 0 1.5677261419 1.5417536326 -0.2779640486 0 2.3851598211 3.6260561964 -0.0056537898 0 0.829010673 -3.4117723867 -1.1005353953 0 3.8704192855 1.3901425896 -2.7566094624 0 -1.0737424414 2.8381758433 -1.0600488751 0 -1.1823200976 2.5738330282 0.4324411718 0 0.0261971171 3.3511665501 -0.1364033302 0 -0.8416321887 1.6953982824 -2.0316045192 0 -1.9938541737 3.9105036298 -1.6196634272 0 -1.0518537067 1.2310175492 1.0115332153 0 1.4378969601 2.8916239 -0.1284086706 0 -1.8833425934 0.6902578087 1.902782961 0 2.9066234156 0.9959888722 -0.3466096841 0 -1.6805622703 -0.6911507707 2.4675951914 0 2.7963283997 -0.4823297897 -0.037105554 0 3.4531307113 1.2332409734 -1.6941882221 0 1.8610653331 -1.2461156312 -0.738254235 0 3.6061655545 -1.0671718837 0.9310924266 0 1.7266957709 -2.5999212276 -0.4507469379 0 3.4780245891 -2.4342637828 1.1919436662 0 2.5431559399 -3.2021870974 0.5106888945 0 -0.255925924 -2.8094301721 -1.7329643123 0 -0.2589920672 -2.6962748288 -3.1180869929 0 -1.3328020369 -2.3712247129 -0.9676204933 0 -1.3661116448 -2.1260274071 -3.7477420663 0 -2.4314865172 -1.8007151042 -1.6047672318 0 -2.4498899926 -1.6759706793 -2.994656943 0 -1.8820809685 3.214893617 0.9554743036 0 -0.0004572025 4.414629124 0.0663308228 0 -0.2640498342 0.8803307237 -1.6085971499 0 -1.8044656779 1.2877617926 -2.3489482963 0 -0.3171026171 2.0570789567 -2.9203627564 0 -1.5659557796 4.3380767762 -2.5312557323 0 -2.9668744768 3.4787145417 -1.8715316265 0 -2.1578992484 4.7236320404 -0.908500062 0 -0.213899443 0.6203309958 0.7057001493 0 3.5452734784 1.508038811 0.3760579445 0 1.2431343376 -0.7895029368 -1.4988850115 0 4.326935684 -0.4707617776 1.4783314204 0 4.1044641913 -2.8990959572 1.9441093114 0 2.4212417708 -4.2590899741 0.7123762522 0 0.5956317856 -3.0496714034 -3.6819669409 0 -1.3008026498 -2.4847143765 0.1069782211 0 -1.3781492085 -2.0338940139 -4.8276837333 0 -3.2728683081 -1.4606655705 -1.0118885425 0 -3.3077900569 -1.2353410481 -3.4893732545 Gaussian 16 21-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C23H19ClF3NO3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3216,1.4815,2.5121;-2.6637,-1.5423,2.0781;-1.6713,-.6959,3.8152;-.5116,-1.2303,2.0566;1.5677,1.5418,-.278;2.3852,3.6261,-.0057;.829,-3.4118,-1.1005;3.8704,1.3901,-2.7566;-1.0737,2.8382,-1.06;-1.1823,2.5738,.4324;.0262,3.3512,-.1364;-.8416,1.6954,-2.0316;-1.9939,3.9105,-1.6197;-1.0519,1.231,1.0115;1.4379,2.8916,-.1284;-1.8833,.6903,1.9028;2.9066,.996,-.3466;-1.6806,-.6912,2.4676;2.7963,-.4823,-.0371;3.4531,1.2332,-1.6942;1.8611,-1.2461,-.7383;3.6062,-1.0672,.9311;1.7267,-2.5999,-.4507;3.478,-2.4343,1.1919;2.5432,-3.2022,.5107;-.2559,-2.8094,-1.733;-.259,-2.6963,-3.1181;-1.3328,-2.3712,-.9676;-1.3661,-2.126,-3.7477;-2.4315,-1.8007,-1.6048;-2.4499,-1.676,-2.9947;-1.8821,3.2149,.9555;-.0005,4.4146,.0663;-.2641,.8803,-1.6086;-1.8045,1.2878,-2.3489;-.3171,2.0571,-2.9204;-1.566,4.3381,-2.5313;-2.9669,3.4787,-1.8715;-2.1579,4.7236,-.9085;-.2139,.6203,.7057;3.5453,1.508,.3761;1.2431,-.7895,-1.4989;4.3269,-.4708,1.4783;4.1045,-2.8991,1.9441;2.4212,-4.2591,.7124;.5956,-3.0497,-3.682;-1.3008,-2.4847,.107;-1.3781,-2.0339,-4.8277;-3.2729,-1.4607,-1.0119;-3.3078,-1.2353,-3.4894; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Cyhalothrin_gamma CONF166 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 19 19 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 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1574 A 1388 A 1388 2024 1574 116 116 3410.9974184394 50 50 50 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 -0.0647673239 0.000000 3.124815 0.000000 3.026983 2.172243 0.000000 3.931537 2.174703 2.173223 0.000000 5.629716 5.741787 5.679140 4.178326 0.000000 6.595883 7.519699 7.052202 6.019026 2.255364 0.000000 7.363583 5.079171 6.147505 4.064969 5.075406 7.290500 0.000000 8.915875 8.641145 8.845973 7.016877 3.386601 3.843574 5.920400 0.000000 4.433246 5.618290 6.051029 5.155785 3.044622 3.700880 6.533296 5.424007 0.000000 3.177226 4.673948 4.730060 4.190368 3.022022 3.745132 6.497918 6.091087 1.519603 0.000000 4.660273 6.007191 5.905564 5.107688 2.381245 2.378522 6.878329 5.048677 1.525171 1.545427 0.000000 5.180837 5.540121 6.371171 5.038084 2.983935 4.271312 5.453543 4.777263 1.517806 2.638037 2.662045 0.000000 4.973372 6.622382 7.131680 6.491526 4.482855 4.675650 7.864718 6.483407 1.519757 2.580002 2.567786 2.530613 0.000000 2.732434 3.380433 3.457942 2.728024 2.936249 4.310910 5.436358 6.201048 2.622001 1.468170 2.641019 3.085536 3.871719 0.000000 5.622613 6.430574 6.171696 5.056219 1.364321 1.204893 6.406916 3.883175 2.679392 2.698348 1.484635 3.201463 3.877999 3.202490 0.000000 1.750968 2.371554 2.371446 2.365106 4.170201 5.520974 5.762242 7.436770 3.747983 2.490219 3.858116 4.192240 4.773869 1.333462 4.472403 0.000000 6.870141 6.584180 6.414113 4.734608 1.447487 2.702856 4.930846 2.625330 4.443643 4.451513 3.726648 4.168669 5.842067 4.191579 2.407945 5.300662 0.000000 2.723105 1.357516 1.347630 1.351265 4.803679 6.425366 5.141137 7.901740 5.026793 3.879461 5.102369 5.161610 6.162715 2.492012 5.412975 1.506128 5.639899 0.000000 6.912607 5.950646 5.903033 3.985715 2.379998 4.129029 3.685493 3.472107 5.200925 5.038874 4.730664 4.685646 6.689344 4.340934 3.638301 5.199755 1.514392 5.134168 0.000000 7.978192 7.703917 7.767565 5.988086 2.378155 3.117254 5.367921 1.152166 4.844639 5.273248 4.319280 4.332716 6.069838 5.255075 3.043529 6.458404 1.473406 6.883206 2.473963 0.000000 6.698100 5.337942 5.789160 3.666258 2.840797 4.954739 2.426201 3.880866 5.039651 5.022423 4.986378 4.198789 6.498308 4.205121 4.203793 4.974456 2.504718 4.809219 1.396315 3.097691 0.000000 7.549128 6.391650 6.025598 4.271985 3.524705 4.939103 4.163803 4.439298 6.412326 6.036155 5.785969 6.016001 7.914786 5.194737 4.636377 5.845292 2.525572 5.518308 1.391145 3.493911 2.421593 0.000000 7.135928 5.175868 5.776674 3.629470 4.148324 6.276502 1.373742 5.082633 6.147081 6.000844 6.197254 5.248351 7.589103 4.953251 5.508573 5.421878 3.785980 4.875401 2.408196 4.384046 1.390505 2.791273 0.000000 7.956814 6.269140 6.034824 4.256142 4.649579 6.273442 3.637067 5.511001 7.320428 6.883073 6.866646 6.790052 8.837571 5.829806 5.854104 6.245974 3.802667 5.592562 2.405269 4.667008 2.784227 1.397642 2.406871 0.000000 7.767736 5.685395 5.912947 3.950970 4.906976 6.849560 2.361835 5.790195 7.213540 6.873696 7.049841 6.473514 8.701335 5.729594 6.226120 6.056644 4.300204 5.289100 2.786001 5.036125 2.418951 2.421780 1.397745 1.388450 0.000000 6.769822 4.682681 6.103460 4.113413 4.937158 7.167595 1.392792 5.975867 5.746050 5.875943 6.370365 4.552551 6.941955 4.948837 6.160004 5.302354 5.138571 4.915424 4.196140 5.486510 2.813370 5.004839 2.370393 4.757964 3.608753 0.000000 7.650605 5.840807 7.352982 5.384304 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3.414551 4.592538 3.700317 3.734877 3.129758 5.022087 4.173229 5.729981 5.388760 3.691865 3.882099 3.482197 3.850801 3.447579 3.637820 3.826574 3.919966 0.000000 5.095952 5.324176 6.476829 5.236523 3.965497 5.339627 5.529860 5.690430 2.144528 3.126847 3.536145 1.092668 2.728827 3.444195 4.244536 4.294235 5.127266 5.208698 5.444736 5.298491 4.738247 6.751245 5.584474 7.368588 6.873062 4.423166 4.341959 3.939380 3.715203 3.238155 3.101165 3.826104 4.343423 1.756986 0.000000 6.234563 6.591468 7.401394 5.967847 3.286398 4.273107 5.876537 4.243461 2.154851 3.500990 3.089166 1.093543 2.817534 4.084366 3.401690 5.252051 4.259404 6.200152 4.945222 4.049305 4.518529 6.323502 5.653651 7.175389 6.900223 5.009648 4.757819 4.945171 4.391282 4.591730 4.299995 4.337258 3.818199 1.763031 1.769354 0.000000 6.056215 7.551879 8.101214 7.291575 4.766205 4.743095 8.236685 6.188318 2.157875 3.470336 3.040438 2.785327 1.094037 4.740197 4.109627 5.750480 5.995515 7.091881 6.963234 5.960865 6.792830 8.243507 7.956500 9.228681 9.110094 7.310287 7.178762 6.893043 6.580609 6.268356 6.096298 3.676787 3.033826 3.808184 3.065052 2.629447 0.000000 4.830196 6.395523 7.172507 6.605558 5.182073 5.669875 7.904555 7.203755 2.157022 3.051514 3.461996 2.778938 1.093914 4.126925 4.773381 4.816117 6.556469 6.153893 7.229765 6.803681 6.849623 8.469040 7.810124 9.267412 8.981640 6.849030 6.856896 6.140768 6.123376 5.313208 5.300893 3.039464 3.664816 3.758456 2.525746 3.184711 1.770964 0.000000 4.854506 6.959760 7.205667 6.852109 4.939859 4.760167 8.668524 7.132201 2.180208 2.715053 2.692596 3.487710 1.092631 4.136208 4.110298 4.924104 6.313512 6.398886 7.239181 6.654607 7.198538 8.375079 8.302653 9.349384 9.323767 7.813083 7.971395 7.142918 7.456947 6.567096 6.737375 2.413870 2.387537 4.341401 3.742327 3.814004 1.769855 1.769658 0.000000 3.696278 3.544352 3.677713 2.310519 2.234011 4.036771 4.539604 5.409423 2.962437 2.197426 2.867795 3.007101 4.404633 1.081036 2.929666 2.055465 3.314534 2.641090 3.290759 4.425182 3.142309 4.182268 3.933612 4.816356 4.717100 4.208576 5.061942 3.605739 5.357539 4.014650 4.895436 3.094668 3.853706 2.329396 3.508025 3.901696 5.111514 4.731950 4.818906 0.000000 7.191495 7.124164 6.625564 5.175078 2.083165 2.444906 5.810590 3.151702 5.016670 4.846570 4.005451 5.007682 6.358984 4.649102 2.570959 5.698204 1.091933 6.043205 2.166377 2.090436 3.415204 2.635049 4.567950 4.026406 4.817530 6.126796 6.660161 6.375718 7.371151 7.112888 7.579025 5.718851 4.595259 4.340947 6.007819 5.107424 6.525814 7.165423 6.672054 3.876605 0.000000 6.487066 5.350276 6.061537 3.989400 2.651559 4.799075 2.684488 3.638042 4.326725 4.574372 4.525753 3.287062 5.708130 3.956220 3.932789 4.851381 2.698688 4.928554 2.154894 3.002286 1.081154 3.400854 2.147100 3.865298 3.398454 2.526278 2.917872 3.069126 3.694837 3.812689 4.081861 5.641457 5.574891 2.252107 3.784905 3.543722 5.937074 6.006723 6.504632 2.995125 3.754191 0.000000 7.961176 7.097717 6.441339 4.931858 3.840316 4.770390 5.247435 4.648236 6.823472 6.380858 5.975856 6.612563 8.291287 5.660859 4.715273 6.332115 2.738440 6.092392 2.153936 3.705677 3.405135 1.083829 3.875037 2.158242 3.402776 6.065015 6.863724 6.451904 7.903324 7.546558 8.208868 7.239428 6.677359 5.694886 7.438720 6.877905 8.598133 8.945368 8.644754 4.733564 2.396175 4.298284 0.000000 8.640526 6.904153 6.458693 4.909793 5.576181 7.023902 4.501255 6.367818 8.291868 7.758104 7.747682 7.834510 9.811249 6.671967 6.703607 6.981332 4.674816 6.214144 3.387800 5.544155 3.867849 2.151848 3.388012 1.083628 2.141084 5.704552 6.686308 6.190370 7.932339 7.517953 8.297410 8.613768 8.594592 6.781571 8.418763 8.232679 10.225420 10.258626 10.269399 5.706863 4.711084 4.948919 2.482589 0.000000 8.317049 5.924781 6.250816 4.425213 5.946348 7.917853 2.557302 6.785853 8.107255 7.729997 8.023258 7.323367 9.574641 6.503320 7.266815 6.666525 5.382648 5.712773 3.868634 6.084574 3.390596 3.411777 2.141983 2.162583 1.082859 3.904924 4.929350 4.525403 6.227893 5.912845 6.643984 8.627753 9.028588 6.245907 7.615502 7.783914 10.016495 9.776604 10.212006 5.545517 5.885264 4.279678 4.309268 2.489977 0.000000 8.616382 6.787801 8.178418 6.121095 5.797705 7.828348 2.617130 5.593967 6.657928 7.191194 7.339346 5.225429 7.707306 6.562580 6.973964 7.163925 5.729979 6.968557 4.971853 5.519049 3.676898 5.854394 3.452878 5.695781 4.625416 2.140439 1.083158 3.398062 2.169304 3.877898 3.410961 8.178612 8.373819 4.525796 5.133297 5.243284 7.783021 7.654342 8.700477 5.777186 6.777955 3.208343 6.870377 6.632293 4.909765 0.000000 5.059513 2.575091 4.133743 2.448982 4.958738 7.137263 2.617944 7.067969 5.454051 5.070391 5.989797 4.717808 6.660362 3.832344 6.038286 3.693875 5.479368 2.988913 4.562542 6.298196 3.499422 5.173676 3.080597 4.900703 3.931128 2.140700 3.395758 1.081049 3.871923 2.162492 3.405086 5.791663 7.020932 3.916833 4.529551 5.546201 7.319909 6.500214 7.329807 3.343820 6.284818 3.453137 6.132541 5.723956 4.167557 4.274546 0.000000 8.366998 7.041634 8.750730 6.985019 6.493334 8.333637 4.545518 6.600064 6.166425 6.995599 7.278680 4.691858 6.782798 6.697953 7.367091 7.278421 6.900688 7.423982 6.540891 6.620742 5.276034 7.677333 5.396112 7.744587 6.726051 3.382030 2.148018 3.875040 1.083931 3.398688 2.153306 7.826151 8.211752 4.482905 4.166446 4.636783 6.775756 6.453816 7.850616 6.246497 7.991515 4.415941 8.646225 8.755844 7.076661 2.498056 4.955816 0.000000 4.590934 3.150542 5.142992 4.134400 5.743215 7.674668 4.543136 7.886553 4.828924 4.767983 5.899495 4.112356 5.554703 4.033894 6.474123 3.879763 6.683103 3.903127 6.224347 7.277481 5.145695 7.158989 5.158335 7.167937 6.259175 3.382463 3.878950 2.143580 3.400488 1.084003 2.157550 5.259816 6.811044 3.858667 3.390839 4.975274 6.232771 5.022957 6.284853 4.078964 7.564830 4.591504 8.058420 8.076635 6.574736 4.961809 2.487887 4.298703 0.000000 6.587746 5.613032 7.505033 6.211013 6.464987 8.257067 5.249430 7.678333 5.242721 5.865838 6.587407 4.098324 5.630449 5.606276 7.130881 5.900197 7.312642 6.199152 7.053045 7.417994 5.855411 8.208019 6.036669 8.330632 7.355444 3.857020 3.401081 3.398536 2.151788 2.153902 1.083924 6.449334 7.450077 4.156650 3.150651 4.484196 5.917344 4.995594 6.594886 5.533021 8.332597 4.987156 9.140662 9.339825 7.721370 4.308780 4.303798 2.480378 2.487955 0.000000 C23H19ClF3NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.324,-.7411,-.7898;2.1382,-2.9734,-.8517;2.5061,-2.0878,-2.8009;.6364,-1.6933,-1.7657;-.526,2.0966,-.4451;-.0037,4.2343,-.9393;-2.7608,-2.3894,.3552;-3.3735,3.4859,.7509;1.8245,2.1241,1.4899;2.3832,1.5772,.1868;1.6131,2.9169,.2043;.6825,1.4173,2.1972;2.8354,2.7224,2.4541;1.8503,.372,-.4607;.3063,3.1777,-.4503;2.5806,-.6444,-.9207;-1.8511,2.2624,-1.0035;1.9673,-1.8466,-1.5894;-2.3767,.8757,-1.3104;-2.6998,2.9647,-.0249;-2.3258,-.0971,-.31;-2.8943,.5747,-2.5661;-2.7799,-1.3833,-.58;-3.3706,-.7154,-2.8156;-3.314,-1.6952,-1.8335;-1.8872,-2.2619,1.4324;-2.392,-1.9173,2.6805;-.5329,-2.5231,1.2453;-1.5163,-1.8285,3.7634;.3335,-2.4288,2.3312;-.1558,-2.0805,3.5909;3.4511,1.7113,.0611;2.2454,3.7888,.0908;.0065,.906,1.5202;1.088,.6712,2.8848;.0993,2.1348,2.781;2.3497,3.4558,3.1045;3.2633,1.9388,3.0862;3.6552,3.2222,1.9325;.7801,.2899,-.5889;-1.7914,2.8748,-1.9055;-1.9346,.1455,.6682;-2.9268,1.3299,-3.3428;-3.7758,-.9596,-3.7905;-3.6647,-2.7032,-2.0164;-3.4519,-1.7227,2.7898;-.1768,-2.7989,.2626;-1.9005,-1.561,4.741;1.3884,-2.634,2.1894;.5194,-2.0115,4.4361; 0.1462932 0.1287553 0.1090491 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= 1388 RedAO= T EigKep= 1.00D-06 NBF= 1388 NBsUse= 1382 1.00D-06 EigRej= 7.58D-07 NBFU= 1382 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= 1564 1561 1561 1564 1564 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1928.48163640401 -1928.53158725609 -0.049950852084 -1928.58141732487 -0.049830068784 -1928.58236444315 -0.000947118278 -1928.58249201884 -0.000127575691 -1928.58250404797 -0.000012029126 -1928.58250747285 -0.000003424884 -1928.58250775580 -0.000000282946 -1928.58250778745 -0.000000031652 -1928.58250778808 -0.000000000624 -1928.58250778867 -0.000000000598 -1928.58250778894 -0.000000000268 -1928.58250779 12 1.921278363669e+03 -1.134957289501e+04 4.088779372434e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1410595977 LenY= 1408116927 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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19.62772 19.84669 19.86974 23.95992 24.10957 24.24482 24.31692 24.44398 24.46102 24.53060 24.59701 24.63898 24.72190 24.95953 24.96380 24.97384 24.98478 25.12336 25.26060 25.37691 25.38808 25.39487 25.40535 25.72789 25.79350 25.80395 26.13598 26.82998 28.36176 37.02354 50.24300 50.30873 50.50613 66.99046 67.02563 67.05093 216.12147 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl F F 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 C H H H H H H H H H H H H H H H H H H H -0.649944 -0.414320 -0.435091 -0.502069 -0.198424 -0.691263 -0.839953 -1.139417 0.085607 -0.168683 -0.232966 -0.603844 -0.222402 -0.103704 0.443327 0.266884 0.427881 1.507442 0.970024 0.758929 -0.513476 -0.660118 0.115412 -0.037171 -0.114599 0.214287 -0.156716 0.155517 -0.083722 -0.032925 -0.338980 0.156330 0.159009 0.261135 0.159155 0.163510 0.153886 0.150591 0.154978 0.302229 0.170241 0.221906 0.138764 0.138263 0.145048 0.147769 0.161454 0.136511 0.141125 0.132573 -0.00000 2.1921 -1.2183 1.0284 2.7105 -190.4946 -210.8695 -173.2804 18.1920 15.5843 -2.0653 1.0535 -19.3213 18.2678 18.1920 15.5843 -2.0653 101.0851 -115.7923 -19.2344 75.9926 -32.9674 -29.2949 -17.3595 -10.1821 -19.2139 14.9845 -6595.0478 -5896.3715 -3514.4514 195.3659 41.3641 146.4980 182.3403 17.2627 25.4615 -2081.3163 -1595.7856 -1525.8667 -35.7514 128.3006 16.4597 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON23 ALCAMI 2024-09-21T00:00:00.000 0 Single Point Cyhalothrin_gamma CONF166 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1928.5825078 RMSD=4.459e-09 Dipole=-1.0632111,0.0358832,0.0742611 Quadrupole=-1.254718,1.5957496,-0.3410316,-14.7172156,17.1470457,1.5860996 PG=C01 [X(C23H19Cl1F3N1O3)] 0 -3.3216313724 1.4814544825 2.5120617777 0 -2.6637396338 -1.5423425023 2.0781283082 0 -1.6713356316 -0.6959332207 3.8151852792 0 -0.5116489862 -1.2302921633 2.0566388637 0 1.5677261419 1.5417536326 -0.2779640486 0 2.3851598211 3.6260561964 -0.0056537898 0 0.829010673 -3.4117723867 -1.1005353953 0 3.8704192855 1.3901425896 -2.7566094624 0 -1.0737424414 2.8381758433 -1.0600488751 0 -1.1823200976 2.5738330282 0.4324411718 0 0.0261971171 3.3511665501 -0.1364033302 0 -0.8416321887 1.6953982824 -2.0316045192 0 -1.9938541737 3.9105036298 -1.6196634272 0 -1.0518537067 1.2310175492 1.0115332153 0 1.4378969601 2.8916239 -0.1284086706 0 -1.8833425934 0.6902578087 1.902782961 0 2.9066234156 0.9959888722 -0.3466096841 0 -1.6805622703 -0.6911507707 2.4675951914 0 2.7963283997 -0.4823297897 -0.037105554 0 3.4531307113 1.2332409734 -1.6941882221 0 1.8610653331 -1.2461156312 -0.738254235 0 3.6061655545 -1.0671718837 0.9310924266 0 1.7266957709 -2.5999212276 -0.4507469379 0 3.4780245891 -2.4342637828 1.1919436662 0 2.5431559399 -3.2021870974 0.5106888945 0 -0.255925924 -2.8094301721 -1.7329643123 0 -0.2589920672 -2.6962748288 -3.1180869929 0 -1.3328020369 -2.3712247129 -0.9676204933 0 -1.3661116448 -2.1260274071 -3.7477420663 0 -2.4314865172 -1.8007151042 -1.6047672318 0 -2.4498899926 -1.6759706793 -2.994656943 0 -1.8820809685 3.214893617 0.9554743036 0 -0.0004572025 4.414629124 0.0663308228 0 -0.2640498342 0.8803307237 -1.6085971499 0 -1.8044656779 1.2877617926 -2.3489482963 0 -0.3171026171 2.0570789567 -2.9203627564 0 -1.5659557796 4.3380767762 -2.5312557323 0 -2.9668744768 3.4787145417 -1.8715316265 0 -2.1578992484 4.7236320404 -0.908500062 0 -0.213899443 0.6203309958 0.7057001493 0 3.5452734784 1.508038811 0.3760579445 0 1.2431343376 -0.7895029368 -1.4988850115 0 4.326935684 -0.4707617776 1.4783314204 0 4.1044641913 -2.8990959572 1.9441093114 0 2.4212417708 -4.2590899741 0.7123762522 0 0.5956317856 -3.0496714034 -3.6819669409 0 -1.3008026498 -2.4847143765 0.1069782211 0 -1.3781492085 -2.0338940139 -4.8276837333 0 -3.2728683081 -1.4606655705 -1.0118885425 0 -3.3077900569 -1.2353410481 -3.4893732545