Gaussian 16 GINC-FUENTE APULGAR Optimization Cyfluthrin_beta CONF26 gas EM64L-G16RevC.01 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 112 112 762 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C22H18Cl2FNO3)] C1[X(C22H18Cl2FNO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 416.1447031999997 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3649,-.7963,1.5013;-4.4871,-1.1756,-.416;3.8551,-3.0465,-.8487;1.012,2.4061,.1952;1.2777,2.5431,-2.0186;1.7614,-2.6049,.7967;2.9796,2.8445,2.8128;-1.8652,3.3427,-.3061;-1.7988,1.8612,-.0854;-.9251,2.5064,-1.1504;-1.3519,4.2509,.7868;-3.0418,3.9396,-1.0436;-2.8708,.9448,-.4918;.5499,2.4967,-1.0675;-3.1853,-.1898,.1232;2.4124,2.2258,.3387;2.818,.8064,.0299;2.7136,2.5733,1.729;2.0911,-.2483,.5671;3.9005,.5514,-.7965;2.4378,-1.554,.2698;4.2679,-.753,-1.0836;3.5288,-1.7924,-.5579;.5229,-2.9175,.3067;-.0208,-2.3451,-.8348;-.1853,-3.8755,1.0209;-1.2798,-2.7486,-1.2587;-1.4367,-4.2688,.5807;-1.9931,-3.7082,-.5602;-1.2726,1.5677,.8144;-1.2455,2.3714,-2.1772;-2.1803,4.5379,1.4362;-.5935,3.7902,1.4134;-.9336,5.1664,.3652;-3.899,4.042,-.3764;-2.7878,4.9336,-1.4138;-3.3582,3.3502,-1.9035;-3.4658,1.2027,-1.3592;2.9629,2.9159,-.3092;1.2413,-.0717,1.2157;4.459,1.3697,-1.2312;5.1076,-.968,-1.73;.5188,-1.5969,-1.4007;.2524,-4.3098,1.9099;-1.7027,-2.3005,-2.1481;-1.9833,-5.0165,1.1402;-2.9742,-4.0117,-.8972; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6499779/Gau-779893.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6499779/" 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 Cyfluthrin_beta CONF26 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 35 35 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 4 4 5 6 6 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 16 16 16 17 17 19 19 20 20 21 22 22 24 24 25 25 26 26 27 27 28 28 29 15 15 23 14 16 14 21 24 18 9 10 11 12 10 13 30 14 31 32 33 34 35 36 37 15 38 17 18 39 19 20 21 40 22 41 23 23 42 25 26 27 43 28 44 29 45 29 46 47 1.7147 1.7197 1.328 1.3477 1.4192 1.1985 1.3562 1.3682 1.1484 1.4994 1.5153 1.5108 1.5115 1.5212 1.4676 1.0829 1.4774 1.084 1.0909 1.0863 1.0912 1.091 1.0907 1.0895 1.3284 1.083 1.5082 1.4644 1.095 1.3891 1.3855 1.3832 1.0835 1.3853 1.0818 1.3901 1.3795 1.0813 1.3878 1.389 1.3884 1.0822 1.3836 1.082 1.3847 1.0819 1.3877 1.0821 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 14 21 9 9 10 10 11 8 8 10 10 13 8 8 9 9 14 8 8 8 32 32 33 8 8 8 35 35 36 9 9 15 4 4 5 1 1 2 4 4 4 17 17 18 16 16 19 17 17 21 17 17 22 6 6 19 20 20 23 3 3 21 6 6 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28 4 6 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 16 24 11 12 11 12 12 13 30 13 30 30 14 31 14 31 31 32 33 34 33 34 34 35 36 37 36 37 37 15 38 38 5 10 10 2 13 13 17 18 39 18 39 39 19 20 20 21 40 40 22 41 41 19 23 23 23 42 42 21 22 22 25 26 26 27 43 43 28 44 44 29 45 45 29 46 46 28 47 47 116.2076 119.2962 118.1961 119.7646 121.6087 115.4059 112.3331 122.9468 114.3047 119.37 114.6804 114.574 126.283 114.4018 122.1001 116.1365 110.3306 109.3183 113.5442 110.7958 107.3547 107.4794 108.1195 110.5057 110.1298 113.4258 107.762 107.7762 107.0198 125.31 118.325 116.3644 122.543 113.2872 124.1603 114.2928 124.1233 121.5827 111.3587 105.5929 110.863 111.2504 109.6777 107.9916 119.6499 120.3622 119.9842 120.1644 121.209 118.6244 120.2754 120.2491 119.4721 121.5297 119.3296 119.1148 119.2362 121.1424 119.6053 119.022 119.7652 121.2119 123.7088 115.7837 120.5049 119.1081 121.3261 119.5651 119.5809 119.5402 120.8771 120.9648 119.0158 120.0193 120.6195 119.2637 120.1155 119.2192 120.3235 120.4562 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A81 A82 7 7 18 18 16 16 1 1 -1 -2 181.2684 estimate D2E/DX2|estimate D2E/DX2 180.9014 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 16 16 14 14 14 24 24 21 21 11 11 12 12 11 11 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 13 13 30 30 8 8 10 10 30 30 8 8 9 9 31 31 9 9 38 38 4 4 18 18 39 39 16 16 20 20 16 16 19 19 17 17 40 40 17 17 41 41 6 6 19 19 20 20 42 42 6 6 26 26 6 6 25 25 24 24 43 43 24 24 44 44 25 25 45 45 26 26 46 46 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 14 14 16 16 16 21 21 24 24 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 5 10 17 18 39 19 23 25 26 13 30 13 30 14 31 14 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 14 31 14 31 15 38 15 38 15 38 4 5 4 5 4 5 1 2 1 2 19 20 19 20 19 20 21 40 21 40 22 41 22 41 6 23 6 23 23 42 23 42 3 22 3 22 3 21 3 21 27 43 27 43 28 44 28 44 29 45 29 45 29 46 29 46 28 47 28 47 27 47 27 47 -6.4148 172.5055 -76.3461 162.7781 46.0639 75.177 -106.6919 9.6084 -170.9816 140.0276 -6.7392 -3.4159 -150.1828 -2.3831 -146.1214 139.4533 -4.285 -93.4175 26.4195 148.3145 -164.5165 -44.6795 77.2155 52.5983 172.4353 -65.6697 80.3411 -160.7134 -40.8086 149.5921 -91.4625 28.4424 -65.0825 53.8629 173.7678 -130.5606 9.3161 11.0488 150.9255 -149.0541 30.6526 139.2805 -41.0128 -2.3676 177.3391 46.8684 -134.2316 -26.2865 152.6135 -168.1909 10.7091 -0.9938 178.5837 179.2943 -1.1281 -46.1244 133.1833 71.3764 -109.316 -169.2149 10.0927 178.7403 -0.7098 -0.57 179.9799 -179.7194 -0.3854 -0.414 178.9199 178.8766 0.7415 -1.6591 -179.7942 1.2044 179.7389 -178.1347 0.3998 2.232 -178.1126 -179.5913 0.0641 178.6184 -1.0345 0.061 -179.5918 179.0117 -0.6855 -0.3716 179.9311 -178.8179 0.7089 0.6124 -179.8608 -0.0028 179.9236 179.6999 -0.3737 -0.4809 179.9168 179.9988 0.3966 0.1323 179.7536 -179.7934 -0.172 0.1118 -179.5091 179.7106 0.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 791 A 762 A 1222 791 3147.3287800034 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 762 RedAO= T EigKep= 1.12D-06 NBF= 762 NBsUse= 760 1.00D-06 EigRej= 9.20D-07 NBFU= 760 Berny optimization. local minimum Step number 27 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00231 0.00448 0.00719 0.00961 0.01347 0.01655 0.01713 0.01948 0.01988 0.02089 0.02180 0.02191 0.02243 0.02250 0.02254 0.02263 0.02267 0.02275 0.02281 0.02284 0.02287 0.02293 0.02301 0.02305 0.02330 0.02377 0.02452 0.02726 0.02918 0.02973 0.03787 0.04014 0.04077 0.04517 0.05515 0.05518 0.05844 0.05899 0.06108 0.06803 0.07651 0.08649 0.09631 0.09944 0.10782 0.11861 0.12948 0.13856 0.15693 0.15911 0.15962 0.15990 0.15994 0.15997 0.15999 0.16000 0.16002 0.16006 0.16009 0.16024 0.16056 0.16122 0.16297 0.16594 0.17748 0.19122 0.20132 0.21978 0.22007 0.22335 0.22589 0.23239 0.23600 0.23753 0.24341 0.24489 0.24736 0.24838 0.25018 0.25340 0.25659 0.25772 0.27583 0.28023 0.29287 0.30948 0.31453 0.31579 0.32876 0.33113 0.34157 0.34232 0.34664 0.34702 0.34724 0.34751 0.34894 0.35395 0.35447 0.35511 0.35600 0.35645 0.35671 0.35746 0.35752 0.35767 0.35770 0.35831 0.35845 0.36245 0.36731 0.37370 0.40813 0.43045 0.43350 0.43570 0.44004 0.46826 0.47131 0.47687 0.47867 0.48116 0.48231 0.48569 0.49300 0.49832 0.51507 0.53967 0.54637 0.60330 0.65832 1.05002 1.36215 2.06524 -7.05350894e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3.29194 3.30292 2.54113 2.58674 2.72787 2.27941 2.59021 2.62218 2.17703 2.85513 2.89375 2.86895 2.87080 2.90709 2.78046 2.04472 2.79481 2.04679 2.06719 2.05627 2.06838 2.06755 2.06644 2.06216 2.51998 2.04730 2.86936 2.77520 2.06568 2.63438 2.63379 2.62664 2.04693 2.63064 2.04774 2.63736 2.61854 2.04576 2.63235 2.63335 2.63653 2.04505 2.62691 2.04655 2.62952 2.04848 2.63673 2.04837 2.04574 2.02124 2.08274 2.05664 2.09305 2.10906 2.01397 1.96996 2.15343 1.99096 2.09035 1.97634 2.00652 2.19101 2.00586 2.12129 2.04004 1.92818 1.90795 1.96613 1.92707 1.88868 1.88151 1.89024 1.92291 1.91762 1.97338 1.88486 1.88592 1.87648 2.18790 2.06660 2.02864 2.13846 1.96823 2.17638 1.99234 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-0.00015 -0.00009 0.00000 0.00007 -0.00018 -0.00009 -0.00012 -0.00004 -0.00002 0.00001 -0.00008 -0.00005 0.00011 0.00016 0.00003 0.00008 0.00003 -0.00002 0.00000 -0.00005 0.00010 0.00016 0.00003 0.00009 -0.00010 -0.00010 -0.00003 -0.00004 -0.00001 0.00004 -0.00007 -0.00002 0.00001 -0.00003 0.00001 -0.00003 -0.00002 -0.00000 -0.00006 -0.00005 0.00001 0.00000 0.00005 0.00004 3.29192 3.30290 2.54113 2.58678 2.72783 2.27940 2.59020 2.62216 2.17703 2.85512 2.89376 2.86893 2.87078 2.90708 2.78046 2.04472 2.79477 2.04679 2.06719 2.05626 2.06839 2.06755 2.06644 2.06215 2.51997 2.04730 2.86941 2.77518 2.06568 2.63438 2.63377 2.62665 2.04693 2.63064 2.04774 2.63735 2.61854 2.04576 2.63234 2.63336 2.63654 2.04505 2.62691 2.04655 2.62952 2.04848 2.63673 2.04837 2.04574 2.02122 2.08280 2.05662 2.09311 2.10904 2.01396 1.96996 2.15342 1.99097 2.09033 1.97637 2.00651 2.19109 2.00584 2.12132 2.03999 1.92815 1.90796 1.96612 1.92705 1.88871 1.88151 1.89023 1.92293 1.91761 1.97339 1.88485 1.88591 1.87647 2.18791 2.06660 2.02864 2.13847 1.96821 2.17638 1.99236 2.16784 2.12294 1.94081 1.84411 1.90813 1.95848 1.91303 1.89748 2.08638 2.10017 2.09661 2.09772 2.11440 2.07072 2.09597 2.09892 2.08819 2.12299 2.08310 2.07602 2.08021 2.12487 2.07787 2.07818 2.08542 2.11953 2.15640 2.01553 2.11113 2.07581 2.10666 2.10072 2.08314 2.07536 2.12469 2.10838 2.07918 2.09562 2.10341 2.08378 2.09596 2.08449 2.09834 2.10028 3.16011 3.16145 -0.08214 3.04318 -1.40216 2.75181 0.71257 1.26980 -1.92211 0.17322 -2.98581 2.45037 -0.13262 -0.06642 -2.64940 -0.03318 -2.54138 2.43941 -0.06879 -1.57129 0.52912 2.64485 -2.80756 -0.70715 1.40858 0.98770 3.08811 -1.07935 1.43437 -2.77422 -0.67785 2.64665 -1.56194 0.53443 -1.11116 0.96344 3.05981 -2.28557 0.16620 0.17149 2.62326 -2.63518 0.49623 2.38928 -0.76249 -0.05665 3.07476 0.85269 -2.30559 -0.40831 2.71659 -2.89900 0.22591 -0.02215 3.10869 3.12943 -0.02292 -0.71250 2.42090 1.34885 -1.80094 -2.82435 0.30904 3.11480 0.00204 -0.01861 -3.13137 -3.13529 -0.00911 -0.00194 3.12424 3.11425 0.02278 -0.05546 3.13625 0.01777 3.13559 -3.10850 0.00932 0.05321 -3.09940 -3.13734 -0.00676 3.11704 -0.01349 -0.00143 -3.13196 3.12952 -0.01311 0.00629 -3.13634 -3.12696 0.01504 -0.00232 3.13968 -0.00574 3.13154 3.13688 -0.00901 -0.00230 -3.13542 3.13887 0.00575 0.00125 3.12903 -3.13600 -0.00822 0.00283 -3.12493 3.13589 0.00813 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000017 0.001423 0.000323 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.919519e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 4 4 5 6 6 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 16 16 16 17 17 19 19 20 20 21 22 22 24 24 25 25 26 26 27 27 28 28 29 15 15 23 14 16 14 21 24 18 9 10 11 12 10 13 30 14 31 32 33 34 35 36 37 15 38 17 18 39 19 20 21 40 22 41 23 23 42 25 26 27 43 28 44 29 45 29 46 47 1.742 1.7478 1.3447 1.3688 1.4435 1.2062 1.3707 1.3876 1.152 1.5109 1.5313 1.5182 1.5192 1.5384 1.4714 1.082 1.4789 1.0831 1.0939 1.0881 1.0945 1.0941 1.0935 1.0912 1.3335 1.0834 1.5184 1.4686 1.0931 1.3941 1.3937 1.39 1.0832 1.3921 1.0836 1.3956 1.3857 1.0826 1.393 1.3935 1.3952 1.0822 1.3901 1.083 1.3915 1.084 1.3953 1.084 1.0826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 14 21 9 9 10 10 11 8 8 10 10 13 8 8 9 9 14 8 8 8 32 32 33 8 8 8 35 35 36 9 9 15 4 4 5 1 1 2 4 4 4 17 17 18 16 16 19 17 17 21 17 17 22 6 6 19 20 20 23 3 3 21 6 6 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28 4 6 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 16 24 11 12 11 12 12 13 30 13 30 30 14 31 14 31 31 32 33 34 33 34 34 35 36 37 36 37 37 15 38 38 5 10 10 2 13 13 17 18 39 18 39 39 19 20 20 21 40 40 22 41 41 19 23 23 23 42 42 21 22 22 25 26 26 27 43 43 28 44 44 29 45 45 29 46 46 28 47 47 115.8084 119.3322 117.8369 119.9229 120.8405 115.3922 112.8704 123.3824 114.0735 119.7683 113.2361 114.9648 125.5358 114.9274 121.5408 116.8857 110.4766 109.3176 112.6509 110.4128 108.2134 107.8026 108.3028 110.1747 109.8715 113.0663 107.9944 108.0552 107.5144 125.3576 118.4074 116.2326 122.5246 112.7711 124.6972 114.1528 124.2096 121.635 111.1982 105.6587 109.3271 112.2134 109.6108 108.7183 119.5442 120.3264 120.1277 120.1894 121.147 118.6435 120.0905 120.2591 119.6445 121.6381 119.3529 118.9477 119.1864 121.7462 119.0536 119.0698 119.4864 121.4408 123.5508 115.4828 120.9587 118.9359 120.7011 120.3629 119.3545 118.9101 121.7354 120.8002 119.1287 120.0706 120.5171 119.3913 120.0899 119.4325 120.2261 120.3366 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A81 7 18 16 1 -1 181.0559 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 16 16 14 14 14 24 24 21 21 11 11 12 12 11 11 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 13 13 30 30 8 8 10 10 30 30 8 8 9 9 31 31 9 9 38 38 4 4 18 18 39 39 16 16 20 20 16 16 19 19 17 17 40 40 17 17 41 41 6 6 19 19 20 20 42 42 6 6 26 26 6 6 25 25 24 24 43 43 24 24 44 44 25 25 45 45 26 26 46 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 14 14 16 16 16 21 21 24 24 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 5 10 17 18 39 19 23 25 26 13 30 13 30 14 31 14 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 14 31 14 31 15 38 15 38 15 38 4 5 4 5 4 5 1 2 1 2 19 20 19 20 19 20 21 40 21 40 22 41 22 41 6 23 6 23 23 42 23 42 3 22 3 22 3 21 3 21 27 43 27 43 28 44 28 44 29 45 29 45 29 46 29 46 28 47 28 47 27 47 27 -4.7251 174.3512 -80.3423 157.6631 40.8231 72.7678 -110.1104 9.9375 -171.0659 140.3935 -7.6009 -3.8039 -151.7983 -1.8988 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0613977071 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416.1447031999997 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0.1594979 0.1426447 0.0879263 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= 777 777 777 777 777 MxSgAt= 47 MxSgA2= 47. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 762 RedAO= T EigKep= 1.17D-06 NBF= 762 NBsUse= 760 1.00D-06 EigRej= 9.97D-07 NBFU= 760 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= 777 777 777 777 777 MxSgAt= 47 MxSgA2= 47. 1 1.02494831e+00 -6.11531948e-01 -1.05117298e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 17 17 9 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006843550 -0.004742591 0.011977684 -0.011341702 -0.008142328 -0.004772008 0.003364247 -0.012920326 -0.003148775 -0.009693073 0.001576195 0.010909131 0.009780473 0.000807304 -0.013023637 0.005283148 -0.005732537 0.009163056 0.001914700 0.001741124 0.008191078 -0.002935617 0.005900117 0.001801254 -0.003249385 -0.006921338 0.006433769 0.005118423 -0.000537954 -0.007843255 0.001715154 0.001493615 0.003579484 -0.003178134 0.001534075 -0.002938524 0.000202412 0.004036268 -0.003634157 -0.011729082 0.000876960 -0.001655928 0.001656868 0.005387510 -0.002887897 0.011523491 0.001419546 0.002979234 -0.000157914 -0.000096725 -0.000334470 -0.000440440 0.000625955 -0.003745102 -0.003109255 0.001825747 0.003939387 0.003752920 0.003616897 -0.002158651 0.001966124 0.004637504 -0.002613246 0.004378886 -0.000002614 -0.003573330 -0.000417817 0.006692560 0.001479545 -0.006978333 -0.001851076 -0.001011757 0.002234218 0.003812990 -0.004362190 0.001366987 -0.003169835 0.004093200 -0.002147953 0.001478192 -0.004501912 -0.002629033 -0.003526409 0.002882288 -0.004319621 -0.001627385 -0.002466602 0.001391425 0.000547159 -0.001081213 0.001200683 -0.000106733 0.000191873 -0.002003069 0.000491928 0.000924934 0.002005654 -0.001716317 -0.000498129 0.000828590 0.001775658 -0.001212644 -0.001439414 0.000121701 0.001633517 0.000867137 0.001937594 -0.000407242 -0.000120098 -0.001177070 -0.000783307 -0.000045067 0.000150590 -0.000171203 -0.002069878 -0.000298617 -0.000820096 -0.000297420 -0.000030771 -0.000319700 0.000388487 0.001089906 -0.000548466 0.000613197 -0.001295724 -0.000479978 0.001119996 0.000004465 0.000893883 0.001546451 0.000585258 0.000495998 -0.000709696 0.000787442 -0.001109195 -0.000820214 -0.000976121 0.000763843 -0.001231008 -0.000081784 -0.000230544 0.013023637 0.004116941 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2150.20871564978 -2150.20874901595 -0.000033366171 -2150.20874852798 0.000000487968 -2150.20874957626 -0.000001048284 -2150.20874961044 -0.000000034175 -2150.20874962281 -0.000000012375 -2150.20874962436 -0.000000001543 -2150.20874962445 -0.000000000093 -2150.20874962497 -0.000000000518 -2150.20874962447 0.000000000498 -2150.20874962468 -0.000000000209 -2150.20874962 11 2.143098715012e+03 -1.131019689734e+04 3.889557239916e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323354638 LenY= 11322728166 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) PT164144.400S Mon Oct 7 18:24:15 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl F O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.157520 0.265019 -0.130490 0.139897 -0.154299 0.015758 -0.223920 0.480444 0.334290 -0.177566 -0.491873 -0.442035 -1.443762 -0.639703 0.385021 0.524217 0.707762 -0.476348 -0.048813 -0.193649 -0.524548 -0.015087 0.092110 -0.737523 0.434088 -0.440199 0.122520 -0.051440 -0.159648 0.184952 0.177684 0.151153 0.163877 0.152091 0.161642 0.158510 0.127761 0.148487 0.190849 0.159808 0.122299 0.143836 0.144968 0.127356 0.123234 0.126279 0.127472 -0.00000 -101.57698 -101.57651 -24.70895 -19.20289 -19.18114 -19.14027 -14.33671 -10.33319 -10.30679 -10.29943 -10.28515 -10.26554 -10.25022 -10.23140 -10.22980 -10.22288 -10.22015 -10.21984 -10.21416 -10.21166 -10.21005 -10.20907 -10.18926 -10.18621 -10.18491 -10.18477 -10.18133 -10.18106 -10.17726 -9.49171 -9.49109 -7.25661 -7.25604 -7.24627 -7.24604 -7.24566 -7.24543 -1.25005 -1.14323 -1.10220 -1.05619 -0.93564 -0.93302 -0.91332 -0.90111 -0.86794 -0.84953 -0.83070 -0.79362 -0.78793 -0.77137 -0.76146 -0.75424 -0.74437 -0.71778 -0.68641 -0.66979 -0.65217 -0.62557 -0.61759 -0.61408 -0.59954 -0.58001 -0.57460 -0.56240 -0.55829 -0.53878 -0.52212 -0.52036 -0.51056 -0.50344 -0.49997 -0.49720 -0.48376 -0.48159 -0.47730 -0.47095 -0.45896 -0.45473 -0.45293 -0.44512 -0.43817 -0.43645 -0.43324 -0.42384 -0.41920 -0.41787 -0.40946 -0.40871 -0.40677 -0.39923 -0.38943 -0.38755 -0.38225 -0.37579 -0.37304 -0.36486 -0.36157 -0.35688 -0.35498 -0.35111 -0.34628 -0.34175 -0.33804 -0.32833 -0.32004 -0.30511 -0.28687 -0.27316 -0.26750 -0.25605 -0.24122 -0.05492 -0.04821 -0.04435 -0.02707 -0.02085 -0.01950 -0.01189 -0.01103 -0.00511 -0.00405 0.00387 0.00820 0.01113 0.01320 0.01767 0.01925 0.02169 0.02487 0.03220 0.03467 0.03779 0.03938 0.04616 0.04772 0.04789 0.05552 0.05904 0.06166 0.06574 0.06672 0.06919 0.07853 0.07888 0.08169 0.08450 0.08783 0.08855 0.09101 0.09186 0.09410 0.09748 0.10422 0.10544 0.10884 0.11081 0.11256 0.11633 0.11661 0.12232 0.12313 0.12664 0.12982 0.13048 0.13162 0.13471 0.13734 0.13777 0.14153 0.14270 0.14587 0.14835 0.15147 0.15253 0.15823 0.15982 0.16262 0.16370 0.16679 0.17099 0.17329 0.17609 0.17716 0.17827 0.18241 0.18621 0.18686 0.19078 0.19208 0.19272 0.19564 0.19915 0.20062 0.20288 0.20378 0.20520 0.20698 0.20818 0.21222 0.21452 0.21570 0.21669 0.21896 0.22170 0.22370 0.22434 0.22829 0.22864 0.23310 0.23531 0.23587 0.23854 0.24186 0.24639 0.24726 0.24794 0.25070 0.25530 0.25584 0.25750 0.26109 0.26290 0.26332 0.26607 0.26710 0.26948 0.27054 0.27281 0.27897 0.28191 0.28369 0.28604 0.28944 0.29136 0.29416 0.29541 0.29718 0.30067 0.30667 0.30816 0.30971 0.31358 0.31476 0.31839 0.32096 0.32422 0.32954 0.33174 0.33317 0.33915 0.34340 0.34706 0.34816 0.35081 0.35461 0.35854 0.35987 0.36522 0.36667 0.36884 0.37857 0.38416 0.38537 0.38699 0.39323 0.39691 0.40286 0.40508 0.41030 0.41756 0.42530 0.43180 0.43766 0.44079 0.44770 0.45426 0.46032 0.46760 0.46992 0.47681 0.48003 0.48282 0.48735 0.49524 0.50234 0.50777 0.50983 0.51531 0.52138 0.52517 0.53255 0.53811 0.54270 0.54703 0.55312 0.55561 0.56380 0.56581 0.57066 0.57684 0.57961 0.58495 0.58770 0.59144 0.59324 0.59959 0.60214 0.60772 0.61425 0.62154 0.62430 0.62817 0.63392 0.63876 0.64061 0.64601 0.65135 0.65816 0.66006 0.66334 0.66450 0.66762 0.67393 0.67767 0.67978 0.68510 0.68636 0.69505 0.69701 0.69905 0.70230 0.70699 0.71040 0.71098 0.71300 0.71986 0.72166 0.72872 0.73155 0.73695 0.73782 0.74091 0.74432 0.75250 0.75835 0.76377 0.76666 0.76951 0.77144 0.77860 0.78514 0.78648 0.79469 0.79912 0.80096 0.80707 0.81003 0.81297 0.82050 0.82920 0.83263 0.83502 0.83965 0.84501 0.85024 0.85513 0.86144 0.86364 0.87055 0.87843 0.88813 0.89373 0.89792 0.90003 0.90990 0.91673 0.91881 0.92358 0.92878 0.93199 0.94290 0.94632 0.95218 0.95927 0.96265 0.96641 0.97545 0.98139 0.99341 0.99646 0.99778 1.00486 1.00955 1.01560 1.01810 1.02878 1.03286 1.03768 1.04173 1.05427 1.06074 1.06621 1.07143 1.07538 1.07777 1.08335 1.08941 1.09977 1.11172 1.11318 1.11519 1.12312 1.14048 1.14685 1.15156 1.15859 1.17603 1.18229 1.19114 1.19500 1.20507 1.22335 1.24086 1.24601 1.24951 1.25464 1.26751 1.27767 1.29495 1.29982 1.31330 1.31758 1.32938 1.33656 1.34668 1.36136 1.36680 1.37562 1.37848 1.38518 1.40373 1.41120 1.42605 1.43666 1.44922 1.45250 1.45834 1.46321 1.47106 1.47891 1.48078 1.49144 1.49562 1.49649 1.50451 1.51130 1.51718 1.52172 1.52478 1.54584 1.54675 1.55365 1.56597 1.56901 1.57057 1.57594 1.57980 1.58748 1.58788 1.59382 1.60327 1.60635 1.61968 1.62241 1.62618 1.63050 1.63619 1.65422 1.65878 1.66132 1.66330 1.67166 1.68422 1.68946 1.69347 1.69922 1.71080 1.71764 1.72641 1.72954 1.73427 1.73893 1.74694 1.75741 1.75939 1.77508 1.78046 1.79071 1.79868 1.80238 1.81202 1.81744 1.82363 1.82423 1.83656 1.84637 1.85316 1.87024 1.88414 1.88854 1.89852 1.90634 1.91205 1.91718 1.92756 1.92998 1.93330 1.94833 1.95565 1.96318 1.96441 1.97267 1.98151 1.98498 1.98826 2.00030 2.00642 2.01228 2.01522 2.02825 2.03586 2.04386 2.04712 2.05829 2.06824 2.07987 2.08804 2.08951 2.09225 2.10108 2.11474 2.12262 2.13591 2.14582 2.15242 2.17176 2.18506 2.19319 2.20219 2.21442 2.21543 2.22380 2.23966 2.26974 2.27396 2.29177 2.30485 2.30925 2.32669 2.32785 2.34115 2.34335 2.35239 2.36915 2.38450 2.40149 2.41098 2.41483 2.43707 2.44107 2.44391 2.46129 2.46979 2.47438 2.49374 2.49592 2.51088 2.51559 2.52934 2.53960 2.54981 2.55896 2.57434 2.59826 2.60427 2.61007 2.61809 2.62966 2.63765 2.64534 2.65167 2.67225 2.68006 2.68956 2.70534 2.71057 2.71502 2.71597 2.73147 2.74042 2.74268 2.75124 2.75527 2.76332 2.76732 2.76880 2.78298 2.78795 2.79452 2.79802 2.80980 2.81775 2.82117 2.82740 2.83071 2.83858 2.84639 2.85329 2.86376 2.87735 2.87853 2.89241 2.90215 2.91445 2.92344 2.92754 2.93476 2.94726 2.95579 2.96365 2.97273 2.98421 2.99298 3.00132 3.01684 3.03501 3.04353 3.06222 3.07877 3.08741 3.09300 3.10154 3.11066 3.11650 3.13895 3.14126 3.14960 3.16247 3.16871 3.18508 3.19052 3.19727 3.20348 3.22400 3.25623 3.30001 3.31260 3.34101 3.35853 3.36176 3.38250 3.38962 3.39993 3.41833 3.44570 3.45063 3.51932 3.54672 3.55570 3.56425 3.58636 3.62889 3.63614 3.65516 3.68717 3.69623 3.71140 3.77019 3.77527 3.78082 3.79038 3.81114 3.82378 3.83373 3.88263 3.90124 3.95301 3.97583 3.97805 3.99350 4.01697 4.03199 4.06342 4.07464 4.11064 4.12862 4.15102 4.15956 4.16714 4.18174 4.21307 4.26028 4.28799 4.31572 4.52101 4.54415 4.63124 4.83750 4.84554 4.87960 5.11467 5.13234 5.16004 5.24055 5.40855 5.44408 5.63800 5.88113 5.88810 6.34559 6.46432 6.76187 9.78793 9.85081 23.52007 23.55252 23.63577 23.76066 23.78207 23.85477 23.87812 23.90618 23.94194 23.94485 23.95039 23.97354 23.97866 23.99251 24.02645 24.07183 24.07649 24.09764 24.15604 24.16721 24.19580 24.35475 25.94244 26.01934 26.16134 26.20721 26.59961 26.68015 35.87750 49.91490 49.98829 50.02066 66.80975 215.78425 215.85877 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl F O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.135760 0.221318 -0.144799 0.130610 -0.151765 0.004532 -0.210979 0.481089 0.261035 -0.139109 -0.488950 -0.429972 -1.525287 -0.617957 0.570404 0.569521 0.708689 -0.558342 0.092560 -0.348444 -0.515747 -0.047929 0.114976 -0.626153 0.274156 -0.249140 -0.029523 -0.151279 -0.050810 0.188152 0.177086 0.152516 0.163103 0.150377 0.162815 0.160349 0.127558 0.150200 0.196366 0.165291 0.125252 0.146533 0.147707 0.128726 0.123627 0.128674 0.127201 -0.00000 1.09220386e+00 -6.11579877e-01 -1.07771801e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7761 -1.5545 -2.7393 4.1984 -176.9935 -185.0103 -195.2537 -3.2675 4.7535 10.2464 8.7590 0.7422 -9.5012 -3.2675 4.7535 10.2464 -27.1046 17.6706 -24.9774 76.4253 -38.6137 -65.5379 37.3517 59.8213 -9.3838 -31.7652 -7501.2626 -7123.9733 -1553.4202 21.9686 188.5556 -23.5326 267.4574 103.1089 120.3330 -2496.6725 -1568.5604 -1601.8585 115.0368 84.6532 -147.1847 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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Gaussian 16 GINC-FUENTE APULGAR Optimization Cyfluthrin_beta CONF26 gas EM64L-G16RevC.01 135 C1[X(C22H18Cl2FNO3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416.1447031999997 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Optimization Cyfluthrin_beta CONF26 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 35 35 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 4 4 5 6 6 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 16 16 16 17 17 19 19 20 20 21 22 22 24 24 25 25 26 26 27 27 28 28 29 15 15 23 14 16 14 21 24 18 9 10 11 12 10 13 30 14 31 32 33 34 35 36 37 15 38 17 18 39 19 20 21 40 22 41 23 23 42 25 26 27 43 28 44 29 45 29 46 47 1.742 1.7478 1.3447 1.3688 1.4435 1.2062 1.3707 1.3876 1.152 1.5109 1.5313 1.5182 1.5192 1.5384 1.4714 1.082 1.4789 1.0831 1.0939 1.0881 1.0945 1.0941 1.0935 1.0912 1.3335 1.0834 1.5184 1.4686 1.0931 1.3941 1.3937 1.39 1.0832 1.3921 1.0836 1.3956 1.3857 1.0826 1.393 1.3935 1.3952 1.0822 1.3901 1.083 1.3915 1.084 1.3953 1.084 1.0826 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 14 21 9 9 10 10 11 8 8 10 10 13 8 8 9 9 14 8 8 8 32 32 33 8 8 8 35 35 36 9 9 15 4 4 5 1 1 2 4 4 4 17 17 18 16 16 19 17 17 21 17 17 22 6 6 19 20 20 23 3 3 21 6 6 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28 4 6 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 16 24 11 12 11 12 12 13 30 13 30 30 14 31 14 31 31 32 33 34 33 34 34 35 36 37 36 37 37 15 38 38 5 10 10 2 13 13 17 18 39 18 39 39 19 20 20 21 40 40 22 41 41 19 23 23 23 42 42 21 22 22 25 26 26 27 43 43 28 44 44 29 45 45 29 46 46 28 47 47 115.8084 119.3322 117.8369 119.9229 120.8405 115.3922 112.8704 123.3824 114.0735 119.7683 113.2361 114.9648 125.5358 114.9274 121.5408 116.8857 110.4766 109.3176 112.6509 110.4128 108.2134 107.8026 108.3028 110.1747 109.8715 113.0663 107.9944 108.0552 107.5144 125.3576 118.4074 116.2326 122.5246 112.7711 124.6972 114.1528 124.2096 121.635 111.1982 105.6587 109.3271 112.2134 109.6108 108.7183 119.5442 120.3264 120.1277 120.1894 121.147 118.6435 120.0905 120.2591 119.6445 121.6381 119.3529 118.9477 119.1864 121.7462 119.0536 119.0698 119.4864 121.4408 123.5508 115.4828 120.9587 118.9359 120.7011 120.3629 119.3545 118.9101 121.7354 120.8002 119.1287 120.0706 120.5171 119.3913 120.0899 119.4325 120.2261 120.3366 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A81 A82 7 7 18 18 16 16 1 1 -1 -2 181.0559 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.1381 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 16 16 14 14 14 24 24 21 21 11 11 12 12 11 11 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 13 13 30 30 8 8 10 10 30 30 8 8 9 9 31 31 9 9 38 38 4 4 18 18 39 39 16 16 20 20 16 16 19 19 17 17 40 40 17 17 41 41 6 6 19 19 20 20 42 42 6 6 26 26 6 6 25 25 24 24 43 43 24 24 44 44 25 25 45 45 26 26 46 46 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 14 14 16 16 16 21 21 24 24 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 5 10 17 18 39 19 23 25 26 13 30 13 30 14 31 14 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 14 31 14 31 15 38 15 38 15 38 4 5 4 5 4 5 1 2 1 2 19 20 19 20 19 20 21 40 21 40 22 41 22 41 6 23 6 23 23 42 23 42 3 22 3 22 3 21 3 21 27 43 27 43 28 44 28 44 29 45 29 45 29 46 29 46 28 47 28 47 27 47 27 47 -4.7251 174.3512 -80.3423 157.6631 40.8231 72.7678 -110.1104 9.9375 -171.0659 140.3935 -7.6009 -3.8039 -151.7983 -1.8988 -145.6064 139.7731 -3.9344 -90.0286 30.3138 151.5378 -160.8631 -40.5207 80.7033 56.5858 176.9282 -61.8478 82.1696 -158.965 -38.8512 151.6278 -89.5068 30.607 -63.6753 55.1901 175.3039 -130.9578 9.5223 9.8218 150.3019 -150.9717 28.4444 136.9085 -43.6753 -3.2327 176.1834 48.8577 -132.0895 -23.3895 155.6632 -166.0998 12.9529 -1.2618 178.115 179.3108 -1.3125 -40.8408 138.6804 77.2638 -103.215 -161.8399 17.6813 178.4526 0.1078 -1.0695 -179.4143 -179.6298 -0.5166 -0.1114 179.0018 178.4434 1.3103 -3.1707 179.6962 1.0193 179.6557 -178.0994 0.5371 3.0424 -177.5915 -179.7579 -0.3917 178.5918 -0.7718 -0.0818 -179.4453 179.3024 -0.7605 0.3587 -179.7043 -179.1559 0.8679 -0.1311 179.8927 -0.3288 179.4219 179.7339 -0.5154 -0.1324 -179.6448 179.8431 0.3308 0.0726 179.2804 -179.6758 -0.468 0.1612 -179.0457 179.6702 0.4633 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00019 0.00177 0.00184 0.00240 0.00244 0.00407 0.01163 0.01562 0.01656 0.01697 0.01710 0.01744 0.01775 0.01831 0.01906 0.01979 0.01999 0.02144 0.02158 0.02192 0.02344 0.02469 0.02506 0.02523 0.02675 0.02724 0.02805 0.02876 0.02992 0.03162 0.03260 0.03520 0.03547 0.04279 0.04458 0.04528 0.04622 0.04754 0.05384 0.05853 0.06222 0.06370 0.06474 0.07451 0.08408 0.08604 0.10159 0.10697 0.10788 0.10831 0.11208 0.11358 0.11460 0.11547 0.11804 0.12101 0.12197 0.12282 0.12443 0.12614 0.12756 0.13014 0.13971 0.14292 0.14989 0.15658 0.16195 0.16782 0.17441 0.17759 0.17972 0.18410 0.18799 0.19137 0.19191 0.19419 0.19436 0.19931 0.20373 0.20839 0.21758 0.22364 0.23110 0.24501 0.24956 0.26217 0.26331 0.27031 0.28590 0.29493 0.29645 0.30441 0.31229 0.31467 0.31920 0.32502 0.32877 0.32941 0.33119 0.33476 0.33723 0.33921 0.34303 0.34921 0.35452 0.35507 0.35575 0.35672 0.35740 0.35881 0.35982 0.35992 0.36073 0.36137 0.36195 0.36619 0.36941 0.38088 0.39677 0.41398 0.43344 0.44073 0.44572 0.45720 0.46279 0.46574 0.46916 0.47143 0.49149 0.51625 0.52716 0.62119 0.85928 1.25281 2.14343 Angle between quadratic step and forces= 76.00 degrees. 1 2 3 0.00334381 0.00001247 0.00000000 0.00000336 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3.29194 3.30292 2.54113 2.58674 2.72787 2.27941 2.59021 2.62218 2.17703 2.85513 2.89375 2.86895 2.87080 2.90709 2.78046 2.04472 2.79481 2.04679 2.06719 2.05627 2.06838 2.06755 2.06644 2.06216 2.51998 2.04730 2.86936 2.77520 2.06568 2.63438 2.63379 2.62664 2.04693 2.63064 2.04774 2.63736 2.61854 2.04576 2.63235 2.63335 2.63653 2.04505 2.62691 2.04655 2.62952 2.04848 2.63673 2.04837 2.04574 2.02124 2.08274 2.05664 2.09305 2.10906 2.01397 1.96996 2.15343 1.99096 2.09035 1.97634 2.00652 2.19101 2.00586 2.12129 2.04004 1.92818 1.90795 1.96613 1.92707 1.88868 1.88151 1.89024 1.92291 1.91762 1.97338 1.88486 1.88592 1.87648 2.18790 2.06660 2.02864 2.13846 1.96823 2.17638 1.99234 2.16787 2.12293 1.94077 1.84409 1.90812 1.95849 1.91307 1.89749 2.08644 2.10009 2.09662 2.09770 2.11441 2.07072 2.09597 2.09892 2.08819 2.12298 2.08310 2.07603 2.08020 2.12487 2.07788 2.07816 2.08543 2.11954 2.15637 2.01555 2.11113 2.07582 2.10663 2.10073 2.08313 2.07537 2.12468 2.10836 2.07919 2.09563 2.10342 2.08377 2.09596 2.08449 2.09834 2.10027 3.16002 3.16146 -0.08247 3.04300 -1.40224 2.75174 0.71250 1.27004 -1.92179 0.17344 -2.98566 2.45033 -0.13266 -0.06639 -2.64938 -0.03314 -2.54131 2.43950 -0.06867 -1.57130 0.52908 2.64483 -2.80759 -0.70722 1.40854 0.98761 3.08798 -1.07945 1.43413 -2.77446 -0.67808 2.64640 -1.56219 0.53419 -1.11134 0.96325 3.05963 -2.28564 0.16619 0.17142 2.62326 -2.63495 0.49645 2.38950 -0.76228 -0.05642 3.07498 0.85273 -2.30540 -0.40822 2.71684 -2.89899 0.22607 -0.02202 3.10869 3.12956 -0.02291 -0.71281 2.42043 1.34851 -1.80144 -2.82464 0.30860 3.11459 0.00188 -0.01867 -3.13137 -3.13513 -0.00902 -0.00194 3.12417 3.11443 0.02287 -0.05534 3.13629 0.01779 3.13558 -3.10842 0.00937 0.05310 -3.09956 -3.13737 -0.00684 3.11701 -0.01347 -0.00143 -3.13191 3.12942 -0.01327 0.00626 -3.13643 -3.12686 0.01515 -0.00229 3.13972 -0.00574 3.13150 3.13695 -0.00899 -0.00231 -3.13539 3.13885 0.00577 0.00127 3.12903 -3.13593 -0.00817 0.00281 -3.12494 3.13584 0.00809 0.00001 0.00001 -0.00003 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3.13542 0.00788 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000017 0.013919 0.003346 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.997208e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 791 A 762 A 762 1222 791 112 112 3127.3931038195 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0609110302 0.000000 2.929368 0.000000 7.024877 8.718419 0.000000 4.760353 6.586834 6.282192 0.000000 6.075090 7.129114 6.406784 2.259243 0.000000 4.477668 6.516194 2.721678 5.094898 5.936369 0.000000 6.609525 9.132286 7.060866 3.327981 5.135664 6.089715 0.000000 4.594850 5.276877 8.720179 3.078823 3.678252 7.092952 5.784085 0.000000 3.173630 4.104198 7.653898 2.861832 3.727542 5.807781 5.697149 1.510870 0.000000 4.492543 5.224054 7.462190 2.372374 2.381848 6.118507 5.599373 1.531306 1.538368 0.000000 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0.1594979 0.1426447 0.0879263 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 762 RedAO= T EigKep= 1.17D-06 NBF= 762 NBsUse= 760 1.00D-06 EigRej= 9.97D-07 NBFU= 760 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= 777 777 777 777 777 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2150.20874962453 -2150.20874962490 -0.000000000372 -2150.20874962 2 2.143098715207e+03 -1.131019689904e+04 3.889557241415e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323354638 LenY= 11322728166 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14504 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 141 IRICut= 352 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 75.15% of shell-pairs survive, threshold= 0.20 IRatSp=75. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 7.26D-14 1.00D-09 XBig12= 3.26D+02 6.80D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 7.26D-14 1.00D-09 XBig12= 7.87D+01 1.66D+00. 141 vectors produced by pass 2 Test12= 7.26D-14 1.00D-09 XBig12= 1.84D+00 8.13D-02. 141 vectors produced by pass 3 Test12= 7.26D-14 1.00D-09 XBig12= 1.00D-02 8.27D-03. 141 vectors produced by pass 4 Test12= 7.26D-14 1.00D-09 XBig12= 3.23D-05 5.21D-04. 137 vectors produced by pass 5 Test12= 7.26D-14 1.00D-09 XBig12= 5.93D-08 1.23D-05. 64 vectors produced by pass 6 Test12= 7.26D-14 1.00D-09 XBig12= 8.66D-11 5.41D-07. 3 vectors produced by pass 7 Test12= 7.26D-14 1.00D-09 XBig12= 1.16D-13 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 909 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 290.81 Bohr**3. 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0.68510 0.68636 0.69505 0.69701 0.69905 0.70230 0.70699 0.71040 0.71098 0.71300 0.71986 0.72166 0.72872 0.73155 0.73695 0.73782 0.74091 0.74432 0.75250 0.75835 0.76377 0.76666 0.76951 0.77144 0.77860 0.78514 0.78648 0.79469 0.79912 0.80096 0.80707 0.81003 0.81297 0.82050 0.82920 0.83263 0.83502 0.83965 0.84501 0.85024 0.85513 0.86144 0.86364 0.87055 0.87843 0.88813 0.89373 0.89792 0.90003 0.90990 0.91673 0.91881 0.92358 0.92878 0.93199 0.94290 0.94632 0.95218 0.95927 0.96265 0.96641 0.97545 0.98139 0.99341 0.99646 0.99778 1.00486 1.00955 1.01560 1.01810 1.02878 1.03286 1.03768 1.04173 1.05427 1.06074 1.06621 1.07143 1.07538 1.07777 1.08335 1.08941 1.09977 1.11172 1.11318 1.11519 1.12312 1.14048 1.14685 1.15156 1.15859 1.17603 1.18229 1.19114 1.19500 1.20507 1.22335 1.24086 1.24601 1.24951 1.25464 1.26751 1.27767 1.29495 1.29982 1.31330 1.31758 1.32938 1.33656 1.34668 1.36136 1.36680 1.37562 1.37848 1.38518 1.40373 1.41120 1.42605 1.43666 1.44922 1.45250 1.45834 1.46321 1.47106 1.47891 1.48078 1.49144 1.49562 1.49649 1.50451 1.51130 1.51718 1.52172 1.52478 1.54584 1.54675 1.55365 1.56597 1.56901 1.57057 1.57594 1.57980 1.58748 1.58788 1.59382 1.60327 1.60635 1.61968 1.62241 1.62618 1.63050 1.63619 1.65422 1.65878 1.66132 1.66330 1.67166 1.68422 1.68946 1.69347 1.69922 1.71080 1.71764 1.72641 1.72954 1.73427 1.73893 1.74694 1.75741 1.75939 1.77508 1.78046 1.79071 1.79868 1.80238 1.81202 1.81744 1.82363 1.82423 1.83656 1.84637 1.85316 1.87024 1.88414 1.88854 1.89852 1.90634 1.91205 1.91718 1.92756 1.92998 1.93330 1.94833 1.95565 1.96318 1.96441 1.97267 1.98151 1.98498 1.98826 2.00030 2.00642 2.01228 2.01522 2.02825 2.03586 2.04386 2.04712 2.05829 2.06824 2.07987 2.08804 2.08951 2.09225 2.10108 2.11474 2.12262 2.13591 2.14582 2.15242 2.17176 2.18506 2.19319 2.20219 2.21442 2.21543 2.22380 2.23966 2.26974 2.27396 2.29177 2.30485 2.30925 2.32669 2.32785 2.34115 2.34335 2.35239 2.36915 2.38450 2.40149 2.41098 2.41483 2.43707 2.44107 2.44391 2.46129 2.46979 2.47438 2.49374 2.49592 2.51088 2.51559 2.52934 2.53960 2.54981 2.55896 2.57434 2.59826 2.60427 2.61007 2.61809 2.62966 2.63765 2.64534 2.65167 2.67225 2.68006 2.68956 2.70534 2.71057 2.71502 2.71597 2.73147 2.74042 2.74268 2.75124 2.75527 2.76332 2.76732 2.76880 2.78298 2.78795 2.79452 2.79802 2.80980 2.81775 2.82117 2.82740 2.83071 2.83858 2.84639 2.85329 2.86376 2.87735 2.87853 2.89241 2.90215 2.91445 2.92344 2.92754 2.93476 2.94726 2.95579 2.96365 2.97273 2.98421 2.99298 3.00132 3.01684 3.03501 3.04353 3.06222 3.07877 3.08741 3.09300 3.10154 3.11066 3.11650 3.13895 3.14126 3.14960 3.16247 3.16871 3.18508 3.19052 3.19727 3.20348 3.22400 3.25623 3.30001 3.31260 3.34101 3.35853 3.36176 3.38250 3.38962 3.39993 3.41833 3.44570 3.45063 3.51932 3.54672 3.55570 3.56425 3.58636 3.62889 3.63614 3.65516 3.68717 3.69623 3.71140 3.77019 3.77527 3.78082 3.79038 3.81114 3.82378 3.83373 3.88263 3.90124 3.95301 3.97583 3.97805 3.99350 4.01697 4.03199 4.06342 4.07464 4.11064 4.12862 4.15102 4.15956 4.16714 4.18174 4.21307 4.26028 4.28799 4.31572 4.52101 4.54415 4.63124 4.83750 4.84554 4.87960 5.11467 5.13234 5.16004 5.24055 5.40855 5.44408 5.63800 5.88113 5.88810 6.34559 6.46432 6.76187 9.78793 9.85081 23.52007 23.55252 23.63577 23.76066 23.78207 23.85477 23.87812 23.90618 23.94194 23.94485 23.95039 23.97354 23.97866 23.99251 24.02645 24.07183 24.07649 24.09764 24.15604 24.16721 24.19580 24.35475 25.94244 26.01934 26.16134 26.20721 26.59961 26.68015 35.87750 49.91490 49.98829 50.02066 66.80975 215.78425 215.85877 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl F O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.135760 0.221318 -0.144799 0.130610 -0.151765 0.004532 -0.210979 0.481089 0.261035 -0.139109 -0.488950 -0.429972 -1.525287 -0.617957 0.570404 0.569521 0.708689 -0.558342 0.092560 -0.348444 -0.515747 -0.047929 0.114976 -0.626154 0.274156 -0.249140 -0.029523 -0.151279 -0.050810 0.188152 0.177086 0.152516 0.163103 0.150377 0.162815 0.160349 0.127558 0.150200 0.196366 0.165291 0.125252 0.146533 0.147707 0.128726 0.123627 0.128674 0.127201 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl Cl F O O O N C C C C C C C C C C C C C C C C C C C C C C 0.135760 0.221318 -0.144799 0.130610 -0.151765 0.004532 -0.210979 0.481089 0.449188 0.037977 -0.022953 0.020750 -1.375086 -0.617957 0.570404 0.765887 0.708689 -0.558342 0.257851 -0.223192 -0.515747 0.098604 0.114976 -0.626154 0.421862 -0.120414 0.094104 -0.022605 0.076391 -0.00000 1.09220409e+00 -6.11579772e-01 -1.07771778e+00 3.11373996e+02 2.73755617e+01 3.26186206e+02 -1.57329438e+00 1.06826943e+01 2.34858206e+02 -2.1582 -0.0018 -0.0011 -0.0007 2.0604 3.3995 7.0212 17.2567 21.3029 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.7219 17.2474 21.2956 32.7985 50.5993 56.5214 63.9886 68.7741 75.0009 78.8982 80.0363 104.5834 132.0414 142.7032 154.0913 178.8723 198.9788 217.2945 227.5684 233.3271 242.5946 244.4034 272.7485 300.4418 310.1117 317.5054 333.1140 349.8872 363.6042 382.9437 396.9816 419.0891 436.3945 442.1183 466.4217 474.3201 496.6599 501.5956 511.7913 521.9520 560.1497 572.7105 593.8428 613.4538 631.5528 643.9736 660.5763 668.8002 698.8508 720.9409 741.1102 758.8077 769.3710 782.3706 809.8274 830.6089 833.3192 835.0644 841.5115 857.2579 882.2700 905.5726 915.0438 929.2998 949.1926 961.9252 977.3145 978.3590 981.1666 995.0878 999.1617 1008.4190 1015.0846 1021.9490 1040.5629 1046.4267 1078.9093 1107.0124 1112.4539 1137.8909 1144.7167 1151.4994 1162.4759 1187.7809 1196.2499 1223.2984 1233.4093 1239.9423 1260.5188 1269.0418 1294.9135 1307.8670 1313.5719 1319.9285 1329.0877 1335.5695 1353.4722 1363.1394 1379.9090 1418.3404 1432.1826 1452.4655 1458.3211 1487.7788 1489.2563 1495.0982 1512.6979 1516.1783 1519.1397 1540.6267 1629.5475 1632.1407 1641.0527 1650.2821 1672.2904 1780.6870 2359.9249 3024.2118 3028.2488 3067.1865 3078.9170 3086.5181 3104.3391 3142.1740 3168.1003 3171.9087 3174.3324 3179.8446 3180.4792 3189.7033 3192.3751 3193.8522 3196.8173 3201.3493 3203.5652 7.6747 9.0585 7.1769 7.7216 8.7738 4.2586 7.4505 8.7717 8.3987 7.0100 11.0494 5.8364 4.3319 5.6190 4.1025 3.0119 3.2463 2.3924 2.5066 2.6733 5.4686 2.1691 7.4479 5.0335 3.3060 5.5305 7.0855 8.4591 6.7320 4.8294 3.3447 2.9965 4.2248 6.2736 3.8461 4.7359 4.5044 3.0840 4.6552 3.5307 5.2631 6.3618 8.4565 6.6549 6.4516 5.4120 5.5137 5.2891 2.2804 5.0203 4.2270 1.6348 5.3952 3.8822 5.4694 3.3316 1.4589 1.7851 4.5854 1.9998 2.9192 1.4380 1.8035 3.5812 3.1241 1.3928 1.5043 3.2095 1.5081 1.2832 1.7337 2.0408 5.6415 2.0215 2.9712 2.0813 1.5645 1.5068 1.4449 2.3089 2.0287 2.6581 1.7794 1.1738 1.2335 2.4867 2.9245 2.8462 2.4303 1.4851 3.0616 1.2939 1.7565 2.7220 2.1745 2.3717 2.0223 1.8579 1.4719 1.2817 1.3141 1.8617 3.1055 2.2905 1.0483 1.0479 1.0908 1.0863 2.2053 3.2751 5.7992 6.7777 6.6584 6.4314 7.3457 11.8338 12.6680 1.0384 1.0383 1.0833 1.1014 1.1017 1.1007 1.0966 1.0861 1.0892 1.0894 1.0886 1.0898 1.0863 1.0916 1.0916 1.0934 1.0975 1.0946 0.0002 0.0016 0.0019 0.0049 0.0132 0.0080 0.0180 0.0244 0.0278 0.0257 0.0417 0.0376 0.0445 0.0674 0.0574 0.0568 0.0757 0.0666 0.0765 0.0857 0.1896 0.0763 0.3264 0.2677 0.1873 0.3285 0.4632 0.6101 0.5244 0.4173 0.3106 0.3101 0.4740 0.7225 0.4930 0.6278 0.6546 0.4572 0.7184 0.5667 0.9730 1.2294 1.7571 1.4755 1.5161 1.3223 1.4175 1.3939 0.6562 1.5374 1.3679 0.5546 1.8816 1.4001 2.1134 1.3542 0.5969 0.7334 1.9131 0.8659 1.3388 0.6948 0.8897 1.8222 1.6584 0.7593 0.8466 1.8100 0.8554 0.7486 1.0198 1.2227 3.4249 1.2439 1.8955 1.3428 1.0730 1.0879 1.0536 1.7614 1.5663 2.0766 1.4168 0.9757 1.0400 2.1925 2.6213 2.5782 2.2752 1.4092 3.0247 1.3040 1.7857 2.7941 2.2632 2.4925 2.1828 2.0340 1.6513 1.5191 1.5881 2.3141 3.8912 2.9872 1.3698 1.3801 1.4707 1.4713 2.9985 4.5800 9.0730 10.6377 10.5648 10.3198 12.1034 22.1080 41.5676 5.5958 5.6100 6.0046 6.1516 6.1835 6.2497 6.3790 6.4226 6.4567 6.4673 6.4854 6.4952 6.5119 6.5543 6.5604 6.5837 6.6268 6.6188 0.0943 0.1615 0.6659 0.3114 0.7246 0.0397 1.2843 0.9195 2.1883 0.6194 2.4992 2.9421 0.0336 1.7586 2.7153 0.7820 1.0211 0.2163 0.6248 0.2602 2.2267 0.8964 1.8468 0.7866 1.8272 2.1776 1.2865 1.3058 1.7304 4.8701 2.7399 0.0301 5.3137 6.2609 8.1173 3.8613 14.2968 13.0675 1.8168 2.4565 3.0231 5.4097 7.8602 14.6851 0.3050 6.2910 10.4079 7.5519 23.5574 5.8095 8.7009 62.9743 9.0876 13.0849 9.8143 19.4484 8.4805 5.7224 54.8076 23.5495 54.2850 4.7320 47.3688 28.0201 21.8832 1.0471 1.3480 6.4383 10.5070 0.3253 7.0227 44.0340 2.6897 16.1525 137.6846 9.1430 40.9125 7.4209 5.8710 100.1002 40.4991 12.6032 5.8223 16.0756 37.4243 52.8856 48.9201 253.0915 143.0810 14.5649 182.4527 27.8346 10.5733 65.1701 8.8594 26.8582 7.2795 38.8298 6.7567 9.3475 10.3277 8.9932 58.7000 1.7917 2.8172 7.2751 5.2268 4.6104 119.8398 157.8547 35.7740 56.6417 15.3751 3.9609 21.9942 337.5061 2.0738 14.0695 49.7334 6.9578 10.1420 26.8471 23.9404 6.0996 2.9897 1.5360 8.3311 1.3283 2.4006 2.9675 9.2762 1.4785 6.9281 3.2925 1.0536 -0.03 -0.01 0.05 0.08 -0.01 0.18 -0.19 -0.03 0.10 0.03 0.08 -0.02 0.02 0.11 -0.02 -0.04 0.06 -0.14 0.07 -0.00 -0.01 0.01 0.02 -0.06 0.04 0.01 0.02 0.02 0.08 -0.02 -0.01 -0.03 -0.11 0.00 0.03 -0.08 0.06 0.01 0.07 0.02 0.09 -0.02 0.04 -0.00 0.10 0.03 0.04 -0.01 -0.02 0.03 0.01 0.05 0.02 -0.01 0.01 0.05 -0.08 -0.10 -0.02 0.14 -0.05 0.03 -0.05 -0.16 -0.04 0.17 -0.13 -0.01 0.07 0.00 -0.02 -0.12 0.00 -0.07 -0.10 0.04 -0.02 -0.13 0.04 -0.13 -0.08 0.07 -0.09 -0.13 0.07 -0.14 -0.10 0.05 -0.02 0.03 0.02 0.13 -0.01 -0.01 -0.08 -0.12 0.00 -0.04 -0.09 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Gaussian 16 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H18Cl2FNO3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416.1447031999997 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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 Cyfluthrin_beta CONF26 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 35 35 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0883,1.1149,1.613;4.3006,1.8064,-.1782;-4.368,2.5246,-.7699;-.6895,-2.4776,.1852;-.8932,-2.7027,-2.0536;-2.1222,2.3777,.7606;-2.6449,-3.3614,2.729;2.2976,-3.0748,-.2618;2.0297,-1.6084,-.0155;1.2757,-2.3434,-1.137;1.848,-4.0653,.7973;3.5719,-3.504,-.9687;2.9858,-.5426,-.3547;-.1902,-2.5334,-1.0881;3.0942,.6266,.2773;-2.1276,-2.528,.2991;-2.7482,-1.1699,.0233;-2.401,-2.9966,1.6637;-2.1395,-.0211,.5265;-3.9127,-1.0693,-.7357;-2.6781,1.2312,.2553;-4.4732,.1789,-.9919;-3.8475,1.314,-.5019;-.9217,2.8382,.2391;-.3319,2.3182,-.9107;-.3312,3.8921,.9337;.8713,2.8645,-1.3585;.8652,4.4278,.471;1.4738,3.9167,-.6757;1.4161,-1.4118,.8538;1.5992,-2.1509,-2.1525;2.6557,-4.2137,1.52;.9655,-3.7291,1.3378;1.6237,-5.0351,.3422;4.4034,-3.5405,-.2586;3.4439,-4.5047,-1.3906;3.8534,-2.837,-1.7852;3.6714,-.7079,-1.177;-2.5211,-3.2618,-.4092;-1.229,-.0794,1.1103;-4.3787,-1.9595,-1.1414;-5.3737,.2886,-1.5827;-.7965,1.5028,-1.4497;-.8193,4.2718,1.8228;1.3378,2.4559,-2.2476;1.328,5.2438,1.0142;2.4133,4.3259,-1.0248; 0.1594979 0.1426447 0.0879263 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 762 RedAO= T EigKep= 1.17D-06 NBF= 762 NBsUse= 760 1.00D-06 EigRej= 9.97D-07 NBFU= 760 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= 777 777 777 777 777 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2150.20874962478 -2150.20874962468 0.000000000101 -2150.20874962 2 2.143098715176e+03 -1.131019689885e+04 3.889557241258e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323354638 LenY= 11322728166 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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0.77860 0.78514 0.78648 0.79469 0.79912 0.80096 0.80707 0.81003 0.81297 0.82050 0.82920 0.83263 0.83502 0.83965 0.84501 0.85024 0.85513 0.86144 0.86364 0.87055 0.87843 0.88813 0.89373 0.89792 0.90003 0.90990 0.91673 0.91881 0.92358 0.92878 0.93199 0.94290 0.94632 0.95218 0.95927 0.96265 0.96641 0.97545 0.98139 0.99341 0.99646 0.99778 1.00486 1.00955 1.01560 1.01810 1.02878 1.03286 1.03768 1.04173 1.05427 1.06074 1.06621 1.07143 1.07538 1.07777 1.08335 1.08941 1.09977 1.11172 1.11318 1.11519 1.12312 1.14048 1.14685 1.15156 1.15859 1.17603 1.18229 1.19114 1.19500 1.20507 1.22335 1.24086 1.24601 1.24951 1.25464 1.26751 1.27767 1.29495 1.29982 1.31330 1.31758 1.32938 1.33656 1.34668 1.36136 1.36680 1.37562 1.37848 1.38518 1.40373 1.41120 1.42605 1.43666 1.44922 1.45250 1.45834 1.46321 1.47106 1.47891 1.48078 1.49144 1.49562 1.49649 1.50451 1.51130 1.51718 1.52172 1.52478 1.54584 1.54675 1.55365 1.56597 1.56901 1.57057 1.57594 1.57980 1.58748 1.58788 1.59382 1.60327 1.60635 1.61968 1.62241 1.62618 1.63050 1.63619 1.65422 1.65878 1.66132 1.66330 1.67166 1.68422 1.68946 1.69347 1.69922 1.71080 1.71764 1.72641 1.72954 1.73427 1.73893 1.74694 1.75741 1.75939 1.77508 1.78046 1.79071 1.79868 1.80238 1.81202 1.81744 1.82363 1.82423 1.83656 1.84637 1.85316 1.87024 1.88414 1.88854 1.89852 1.90634 1.91205 1.91718 1.92756 1.92998 1.93330 1.94833 1.95565 1.96318 1.96441 1.97267 1.98151 1.98498 1.98826 2.00030 2.00642 2.01228 2.01522 2.02825 2.03586 2.04386 2.04712 2.05829 2.06824 2.07987 2.08804 2.08951 2.09225 2.10108 2.11474 2.12262 2.13591 2.14582 2.15242 2.17176 2.18506 2.19319 2.20219 2.21442 2.21543 2.22380 2.23966 2.26974 2.27396 2.29177 2.30485 2.30925 2.32669 2.32785 2.34115 2.34335 2.35239 2.36915 2.38450 2.40149 2.41098 2.41483 2.43707 2.44107 2.44391 2.46129 2.46979 2.47438 2.49374 2.49592 2.51088 2.51559 2.52934 2.53960 2.54981 2.55896 2.57434 2.59826 2.60427 2.61007 2.61809 2.62966 2.63765 2.64534 2.65167 2.67225 2.68006 2.68956 2.70534 2.71057 2.71502 2.71597 2.73147 2.74042 2.74268 2.75124 2.75527 2.76332 2.76732 2.76880 2.78298 2.78795 2.79452 2.79802 2.80980 2.81775 2.82117 2.82740 2.83071 2.83858 2.84639 2.85329 2.86376 2.87735 2.87853 2.89241 2.90215 2.91445 2.92344 2.92754 2.93476 2.94726 2.95579 2.96365 2.97273 2.98421 2.99298 3.00132 3.01684 3.03501 3.04353 3.06222 3.07877 3.08741 3.09300 3.10154 3.11066 3.11650 3.13895 3.14126 3.14960 3.16247 3.16871 3.18508 3.19052 3.19727 3.20348 3.22400 3.25623 3.30001 3.31260 3.34101 3.35853 3.36176 3.38250 3.38962 3.39993 3.41833 3.44570 3.45063 3.51932 3.54672 3.55570 3.56425 3.58636 3.62889 3.63614 3.65516 3.68717 3.69623 3.71140 3.77019 3.77527 3.78082 3.79038 3.81114 3.82378 3.83373 3.88263 3.90124 3.95301 3.97583 3.97805 3.99350 4.01697 4.03199 4.06342 4.07464 4.11064 4.12862 4.15102 4.15956 4.16714 4.18174 4.21307 4.26028 4.28799 4.31572 4.52101 4.54415 4.63124 4.83750 4.84554 4.87960 5.11467 5.13234 5.16004 5.24055 5.40855 5.44408 5.63800 5.88113 5.88810 6.34559 6.46432 6.76187 9.78793 9.85081 23.52007 23.55252 23.63577 23.76066 23.78207 23.85477 23.87812 23.90618 23.94194 23.94485 23.95039 23.97354 23.97866 23.99251 24.02645 24.07183 24.07649 24.09764 24.15604 24.16721 24.19580 24.35475 25.94244 26.01934 26.16134 26.20721 26.59961 26.68015 35.87750 49.91490 49.98829 50.02066 66.80975 215.78425 215.85877 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl F O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.135760 0.221318 -0.144799 0.130610 -0.151765 0.004532 -0.210979 0.481089 0.261035 -0.139109 -0.488950 -0.429972 -1.525287 -0.617957 0.570404 0.569521 0.708689 -0.558342 0.092560 -0.348444 -0.515747 -0.047929 0.114976 -0.626154 0.274156 -0.249140 -0.029523 -0.151279 -0.050810 0.188152 0.177086 0.152516 0.163103 0.150377 0.162815 0.160349 0.127558 0.150200 0.196366 0.165291 0.125252 0.146533 0.147707 0.128726 0.123627 0.128674 0.127201 -0.00000 2.7761 -1.5545 -2.7393 4.1984 -176.9935 -185.0103 -195.2537 -3.2675 4.7535 10.2464 8.7590 0.7422 -9.5012 -3.2675 4.7535 10.2464 -27.1046 17.6706 -24.9774 76.4253 -38.6137 -65.5379 37.3517 59.8213 -9.3838 -31.7652 -7501.2627 -7123.9733 -1553.4202 21.9686 188.5556 -23.5325 267.4574 103.1088 120.3330 -2496.6725 -1568.5604 -1601.8585 115.0367 84.6532 -147.1847 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2024-10-07T00:00:00.000 0 Wavefunction Cyfluthrin_beta CONF26 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2150.2087496 RMSD=5.178e-10 Dipole=-0.9949588,0.7451795,-1.0877408 Quadrupole=5.8175872,1.2159543,-7.0335414,-3.1138244,-4.4241551,-7.145921 PG=C01 [X(C22H18Cl2F1N1O3)] 0 -2.2594695808 -0.8165121493 1.6016689312 0 -4.5338221084 -1.2179826452 -0.2003683753 0 3.9655223491 -3.0857931497 -0.7325836522 0 0.9795610783 2.3665317974 0.1741279236 0 1.2241878494 2.5496617936 -2.0643535179 0 1.7505004252 -2.632799405 0.7826744917 0 3.0205419833 2.9970225167 2.7260562978 0 -1.8989507627 3.3530031361 -0.2951205868 0 -1.8299308325 1.8654621319 -0.0398052118 0 -0.9784153828 2.4872736387 -1.1600045682 0 -1.327728981 4.2809845628 0.7619667455 0 -3.1007841661 3.943839804 -1.0123136605 0 -2.9172388962 0.9343604633 -0.3799435649 0 0.4994060573 2.4808980352 -1.1026300838 0 -3.1838464588 -0.2064339199 0.257061167 0 2.4109610515 2.2259248344 0.297007817 0 2.8469284706 0.7958036625 0.0319979357 0 2.7364146796 2.6618402346 1.6611083362 0 2.08796812 -0.2589461451 0.5368423245 0 3.992110533 0.5369016141 -0.719025945 0 2.4567660626 -1.5733148559 0.2752833427 0 4.3830294132 -0.7762285654 -0.965492003 0 3.6091431544 -1.8152313755 -0.4739091612 0 0.5023633453 -2.9325578143 0.255681881 0 -0.0064044852 -2.3453108904 -0.900469798 0 -0.2270020778 -3.8945647453 0.9516955111 0 -1.2689403335 -2.7293926869 -1.3532862627 0 -1.4813067159 -4.2691228695 0.4839247608 0 -2.0099725446 -3.6881426763 -0.669258403 0 -1.2529262702 1.593982744 0.8343410421 0 -1.3187954269 2.3335826612 -2.176691621 0 -2.1125891016 4.5396760189 1.4787035719 0 -0.5008903 3.8335245575 1.3098193423 0 -0.9737546607 5.2097651133 0.3036163438 0 -3.9241145899 4.0945874352 -0.3077131435 0 -2.8383989711 4.9161892446 -1.4383015833 0 -3.4638256351 3.3154451828 -1.8272631278 0 -3.5701193151 1.1846198318 -1.2074944561 0 2.902594704 2.896767927 -0.4123278751 0 1.1899791264 -0.0767752808 1.1145353787 0 4.5746584311 1.3549256651 -1.1260852562 0 5.2643710702 -1.0080203877 -1.5498437305 0 0.5656302572 -1.6020673882 -1.4403813046 0 0.2011518949 -4.3307354115 1.8457293662 0 -1.6718864033 -2.2675249314 -2.2473733156 0 -2.0516273933 -5.0131506602 1.0280845836 0 -2.9935342534 -3.9707829518 -1.0223251804 Gaussian 16 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H18Cl2FNO3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2595,-.8165,1.6017;-4.5338,-1.218,-.2004;3.9655,-3.0858,-.7326;.9796,2.3665,.1741;1.2242,2.5497,-2.0644;1.7505,-2.6328,.7827;3.0205,2.997,2.7261;-1.899,3.353,-.2951;-1.8299,1.8655,-.0398;-.9784,2.4873,-1.16;-1.3277,4.281,.762;-3.1008,3.9438,-1.0123;-2.9172,.9344,-.3799;.4994,2.4809,-1.1026;-3.1838,-.2064,.2571;2.411,2.2259,.297;2.8469,.7958,.032;2.7364,2.6618,1.6611;2.088,-.2589,.5368;3.9921,.5369,-.719;2.4568,-1.5733,.2753;4.383,-.7762,-.9655;3.6091,-1.8152,-.4739;.5024,-2.9326,.2557;-.0064,-2.3453,-.9005;-.227,-3.8946,.9517;-1.2689,-2.7294,-1.3533;-1.4813,-4.2691,.4839;-2.01,-3.6881,-.6693;-1.2529,1.594,.8343;-1.3188,2.3336,-2.1767;-2.1126,4.5397,1.4787;-.5009,3.8335,1.3098;-.9738,5.2098,.3036;-3.9241,4.0946,-.3077;-2.8384,4.9162,-1.4383;-3.4638,3.3154,-1.8273;-3.5701,1.1846,-1.2075;2.9026,2.8968,-.4123;1.19,-.0768,1.1145;4.5747,1.3549,-1.1261;5.2644,-1.008,-1.5498;.5656,-1.6021,-1.4404;.2012,-4.3307,1.8457;-1.6719,-2.2675,-2.2474;-2.0516,-5.0132,1.0281;-2.9935,-3.9708,-1.0223; 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 Cyfluthrin_beta CONF26 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 35 35 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 791 A 762 A 762 1222 791 112 112 3127.3931038195 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0609110302 0.000000 2.929368 0.000000 7.024877 8.718419 0.000000 4.760353 6.586834 6.282192 0.000000 6.075090 7.129114 6.406784 2.259243 0.000000 4.477668 6.516194 2.721678 5.094898 5.936369 0.000000 6.609525 9.132286 7.060866 3.327981 5.135664 6.089715 0.000000 4.594850 5.276877 8.720179 3.078823 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416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0883,1.1149,1.613;4.3006,1.8064,-.1782;-4.368,2.5246,-.7699;-.6895,-2.4776,.1852;-.8932,-2.7027,-2.0536;-2.1222,2.3777,.7606;-2.6449,-3.3614,2.729;2.2976,-3.0748,-.2618;2.0297,-1.6084,-.0155;1.2757,-2.3434,-1.137;1.848,-4.0653,.7973;3.5719,-3.504,-.9687;2.9858,-.5426,-.3547;-.1902,-2.5334,-1.0881;3.0942,.6266,.2773;-2.1276,-2.528,.2991;-2.7482,-1.1699,.0233;-2.401,-2.9966,1.6637;-2.1395,-.0211,.5265;-3.9127,-1.0693,-.7357;-2.6781,1.2312,.2553;-4.4732,.1789,-.9919;-3.8475,1.314,-.5019;-.9217,2.8382,.2391;-.3319,2.3182,-.9107;-.3312,3.8921,.9337;.8713,2.8645,-1.3585;.8652,4.4278,.471;1.4738,3.9167,-.6757;1.4161,-1.4118,.8538;1.5992,-2.1509,-2.1525;2.6557,-4.2137,1.52;.9655,-3.7291,1.3378;1.6237,-5.0351,.3422;4.4034,-3.5405,-.2586;3.4439,-4.5047,-1.3906;3.8534,-2.837,-1.7852;3.6714,-.7079,-1.177;-2.5211,-3.2618,-.4092;-1.229,-.0794,1.1103;-4.3787,-1.9595,-1.1414;-5.3737,.2886,-1.5827;-.7965,1.5028,-1.4497;-.8193,4.2718,1.8228;1.3378,2.4559,-2.2476;1.328,5.2438,1.0142;2.4133,4.3259,-1.0248; 0.1594979 0.1426447 0.0879263 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 762 RedAO= T EigKep= 1.17D-06 NBF= 762 NBsUse= 760 1.00D-06 EigRej= 9.97D-07 NBFU= 760 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= 777 777 777 777 777 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2150.20874962477 -2150.20874962 1 2.143098715181e+03 -1.131019689905e+04 3.889557241457e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323354638 LenY= 11322728166 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 4.3943 282.15 0.0038 0.000 112 113 0.68699 112 115 0.12625 -2150.04726214 2 Singlet-A 4.6738 265.28 0.0230 0.000 112 114 0.32995 112 115 0.60459 3 Singlet-A 4.7074 263.38 0.0037 0.000 112 114 0.61811 112 115 -0.32165 4 Singlet-A 4.9265 251.67 0.0230 0.000 109 113 0.11356 111 113 0.64651 111 114 0.18950 5 Singlet-A 5.0700 244.55 0.0044 0.000 109 113 0.17856 110 119 0.16210 111 113 -0.20576 111 114 0.38938 112 116 0.41955 112 118 -0.12268 6 Singlet-A 5.0909 243.54 0.0749 0.000 110 119 -0.15836 111 113 -0.16230 111 114 0.41831 111 118 -0.10714 112 116 -0.41177 112 117 0.10723 112 118 0.11009 7 Singlet-A 5.1247 241.93 0.0735 0.000 108 113 -0.16044 108 115 0.28499 109 113 0.50394 109 115 0.16901 110 115 0.12076 111 114 -0.19843 8 Singlet-A 5.2268 237.21 0.0179 0.000 110 113 0.67381 111 115 -0.12557 9 Singlet-A 5.2833 234.67 0.0064 0.000 111 115 0.62151 112 116 -0.16353 112 117 -0.22132 112 118 -0.10914 10 Singlet-A 5.3045 233.73 0.0027 0.000 110 114 0.12089 111 115 0.28240 111 116 0.18998 111 117 0.13115 112 116 0.21858 112 117 0.44246 112 118 0.23847 PT30793.200S Mon Oct 7 22:05:16 2024 -101.57698 -101.57651 -24.70895 -19.20289 -19.18114 -19.14027 -14.33671 -10.33319 -10.30679 -10.29943 -10.28515 -10.26554 -10.25022 -10.23140 -10.22980 -10.22288 -10.22015 -10.21984 -10.21416 -10.21166 -10.21005 -10.20907 -10.18926 -10.18621 -10.18491 -10.18477 -10.18133 -10.18106 -10.17726 -9.49171 -9.49109 -7.25661 -7.25604 -7.24627 -7.24604 -7.24566 -7.24543 -1.25005 -1.14323 -1.10220 -1.05619 -0.93564 -0.93302 -0.91332 -0.90111 -0.86794 -0.84953 -0.83070 -0.79362 -0.78793 -0.77137 -0.76146 -0.75424 -0.74437 -0.71778 -0.68641 -0.66979 -0.65217 -0.62557 -0.61759 -0.61408 -0.59954 -0.58001 -0.57460 -0.56240 -0.55829 -0.53878 -0.52212 -0.52036 -0.51056 -0.50344 -0.49997 -0.49720 -0.48376 -0.48159 -0.47730 -0.47095 -0.45896 -0.45473 -0.45293 -0.44512 -0.43817 -0.43645 -0.43324 -0.42384 -0.41920 -0.41787 -0.40946 -0.40871 -0.40677 -0.39923 -0.38943 -0.38755 -0.38225 -0.37579 -0.37304 -0.36486 -0.36157 -0.35688 -0.35498 -0.35111 -0.34628 -0.34175 -0.33804 -0.32833 -0.32004 -0.30511 -0.28687 -0.27316 -0.26750 -0.25605 -0.24122 -0.05492 -0.04821 -0.04435 -0.02707 -0.02085 -0.01950 -0.01189 -0.01103 -0.00511 -0.00405 0.00387 0.00820 0.01113 0.01320 0.01767 0.01925 0.02169 0.02487 0.03220 0.03467 0.03779 0.03938 0.04616 0.04772 0.04789 0.05552 0.05904 0.06166 0.06574 0.06672 0.06919 0.07853 0.07888 0.08169 0.08450 0.08783 0.08855 0.09101 0.09186 0.09410 0.09748 0.10422 0.10544 0.10884 0.11081 0.11256 0.11633 0.11661 0.12232 0.12313 0.12664 0.12982 0.13048 0.13162 0.13471 0.13734 0.13777 0.14153 0.14270 0.14587 0.14835 0.15147 0.15253 0.15823 0.15982 0.16262 0.16370 0.16679 0.17099 0.17329 0.17609 0.17716 0.17827 0.18241 0.18621 0.18686 0.19078 0.19208 0.19272 0.19564 0.19915 0.20062 0.20288 0.20378 0.20520 0.20698 0.20818 0.21222 0.21452 0.21570 0.21669 0.21896 0.22170 0.22370 0.22434 0.22829 0.22864 0.23310 0.23531 0.23587 0.23854 0.24186 0.24639 0.24726 0.24794 0.25070 0.25530 0.25584 0.25750 0.26109 0.26290 0.26332 0.26607 0.26710 0.26948 0.27054 0.27281 0.27897 0.28191 0.28369 0.28604 0.28944 0.29136 0.29416 0.29541 0.29718 0.30067 0.30667 0.30816 0.30971 0.31358 0.31476 0.31839 0.32096 0.32422 0.32954 0.33174 0.33317 0.33915 0.34340 0.34706 0.34816 0.35081 0.35461 0.35854 0.35987 0.36522 0.36667 0.36884 0.37857 0.38416 0.38537 0.38699 0.39323 0.39691 0.40286 0.40508 0.41030 0.41756 0.42530 0.43180 0.43766 0.44079 0.44770 0.45426 0.46032 0.46760 0.46992 0.47681 0.48003 0.48282 0.48735 0.49524 0.50234 0.50777 0.50983 0.51531 0.52138 0.52517 0.53255 0.53811 0.54270 0.54703 0.55312 0.55561 0.56380 0.56581 0.57066 0.57684 0.57961 0.58495 0.58770 0.59144 0.59324 0.59959 0.60214 0.60772 0.61425 0.62154 0.62430 0.62817 0.63392 0.63876 0.64061 0.64601 0.65135 0.65816 0.66006 0.66334 0.66450 0.66762 0.67393 0.67767 0.67978 0.68510 0.68636 0.69505 0.69701 0.69905 0.70230 0.70699 0.71040 0.71098 0.71300 0.71986 0.72166 0.72872 0.73155 0.73695 0.73782 0.74091 0.74432 0.75250 0.75835 0.76377 0.76666 0.76951 0.77144 0.77860 0.78514 0.78648 0.79469 0.79912 0.80096 0.80707 0.81003 0.81297 0.82050 0.82920 0.83263 0.83502 0.83965 0.84501 0.85024 0.85513 0.86144 0.86364 0.87055 0.87843 0.88813 0.89373 0.89792 0.90003 0.90990 0.91673 0.91881 0.92358 0.92878 0.93199 0.94290 0.94632 0.95218 0.95927 0.96265 0.96641 0.97545 0.98139 0.99341 0.99646 0.99778 1.00486 1.00955 1.01560 1.01810 1.02878 1.03286 1.03768 1.04173 1.05427 1.06074 1.06621 1.07143 1.07538 1.07777 1.08335 1.08941 1.09977 1.11172 1.11318 1.11519 1.12312 1.14048 1.14685 1.15156 1.15859 1.17603 1.18229 1.19114 1.19500 1.20507 1.22335 1.24086 1.24601 1.24951 1.25464 1.26751 1.27767 1.29495 1.29982 1.31330 1.31758 1.32938 1.33656 1.34668 1.36136 1.36680 1.37562 1.37848 1.38518 1.40373 1.41120 1.42605 1.43666 1.44922 1.45250 1.45834 1.46321 1.47106 1.47891 1.48078 1.49144 1.49562 1.49649 1.50451 1.51130 1.51718 1.52172 1.52478 1.54584 1.54675 1.55365 1.56597 1.56901 1.57057 1.57594 1.57980 1.58748 1.58788 1.59382 1.60327 1.60635 1.61968 1.62241 1.62618 1.63050 1.63619 1.65422 1.65878 1.66132 1.66330 1.67166 1.68422 1.68946 1.69347 1.69922 1.71080 1.71764 1.72641 1.72954 1.73427 1.73893 1.74694 1.75741 1.75939 1.77508 1.78046 1.79071 1.79868 1.80238 1.81202 1.81744 1.82363 1.82423 1.83656 1.84637 1.85316 1.87024 1.88414 1.88854 1.89852 1.90634 1.91205 1.91718 1.92756 1.92998 1.93330 1.94833 1.95565 1.96318 1.96441 1.97267 1.98151 1.98498 1.98826 2.00030 2.00642 2.01228 2.01522 2.02825 2.03586 2.04386 2.04712 2.05829 2.06824 2.07987 2.08804 2.08951 2.09225 2.10108 2.11474 2.12262 2.13591 2.14582 2.15242 2.17176 2.18506 2.19319 2.20219 2.21442 2.21543 2.22380 2.23966 2.26974 2.27396 2.29177 2.30485 2.30925 2.32669 2.32785 2.34115 2.34335 2.35239 2.36915 2.38450 2.40149 2.41098 2.41483 2.43707 2.44107 2.44391 2.46129 2.46979 2.47438 2.49374 2.49592 2.51088 2.51559 2.52934 2.53960 2.54981 2.55896 2.57434 2.59826 2.60427 2.61007 2.61809 2.62966 2.63765 2.64534 2.65167 2.67225 2.68006 2.68956 2.70534 2.71057 2.71502 2.71597 2.73147 2.74042 2.74268 2.75124 2.75527 2.76332 2.76732 2.76880 2.78298 2.78795 2.79452 2.79802 2.80980 2.81775 2.82117 2.82740 2.83071 2.83858 2.84639 2.85329 2.86376 2.87735 2.87853 2.89241 2.90215 2.91445 2.92344 2.92754 2.93476 2.94726 2.95579 2.96365 2.97273 2.98421 2.99298 3.00132 3.01684 3.03501 3.04353 3.06222 3.07877 3.08741 3.09300 3.10154 3.11066 3.11650 3.13895 3.14126 3.14960 3.16247 3.16871 3.18508 3.19052 3.19727 3.20348 3.22400 3.25623 3.30001 3.31260 3.34101 3.35853 3.36176 3.38250 3.38962 3.39993 3.41833 3.44570 3.45063 3.51932 3.54672 3.55570 3.56425 3.58636 3.62889 3.63614 3.65516 3.68717 3.69623 3.71140 3.77019 3.77527 3.78082 3.79038 3.81114 3.82378 3.83373 3.88263 3.90124 3.95301 3.97583 3.97805 3.99350 4.01697 4.03199 4.06342 4.07464 4.11064 4.12862 4.15102 4.15956 4.16714 4.18174 4.21307 4.26028 4.28799 4.31572 4.52101 4.54415 4.63124 4.83750 4.84554 4.87960 5.11467 5.13234 5.16004 5.24055 5.40855 5.44408 5.63800 5.88113 5.88810 6.34559 6.46432 6.76187 9.78793 9.85081 23.52007 23.55252 23.63577 23.76066 23.78207 23.85477 23.87812 23.90618 23.94194 23.94485 23.95039 23.97354 23.97866 23.99251 24.02645 24.07183 24.07649 24.09764 24.15604 24.16721 24.19580 24.35475 25.94244 26.01934 26.16134 26.20721 26.59961 26.68015 35.87750 49.91490 49.98829 50.02066 66.80975 215.78425 215.85877 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl F O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.135760 0.221318 -0.144799 0.130610 -0.151765 0.004532 -0.210979 0.481089 0.261035 -0.139109 -0.488950 -0.429972 -1.525287 -0.617957 0.570404 0.569521 0.708689 -0.558342 0.092560 -0.348444 -0.515746 -0.047929 0.114976 -0.626154 0.274156 -0.249140 -0.029523 -0.151279 -0.050810 0.188152 0.177086 0.152516 0.163103 0.150377 0.162815 0.160349 0.127558 0.150200 0.196366 0.165291 0.125252 0.146533 0.147707 0.128726 0.123627 0.128674 0.127201 -0.00000 2.7761 -1.5545 -2.7393 4.1984 -176.9935 -185.0103 -195.2537 -3.2675 4.7535 10.2464 8.7590 0.7422 -9.5012 -3.2675 4.7535 10.2464 -27.1046 17.6706 -24.9774 76.4253 -38.6137 -65.5379 37.3517 59.8213 -9.3838 -31.7652 -7501.2627 -7123.9733 -1553.4202 21.9686 188.5556 -23.5325 267.4574 103.1088 120.3330 -2496.6725 -1568.5604 -1601.8585 115.0367 84.6532 -147.1847 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2024-10-07T00:00:00.000 0 Electronic spectrum Cyfluthrin_beta CONF26 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2150.2087496 RMSD=4.560e-09 PG=C01 [X(C22H18Cl2F1N1O3)] 0 -2.2594695808 -0.8165121493 1.6016689312 0 -4.5338221084 -1.2179826452 -0.2003683753 0 3.9655223491 -3.0857931497 -0.7325836522 0 0.9795610783 2.3665317974 0.1741279236 0 1.2241878494 2.5496617936 -2.0643535179 0 1.7505004252 -2.632799405 0.7826744917 0 3.0205419833 2.9970225167 2.7260562978 0 -1.8989507627 3.3530031361 -0.2951205868 0 -1.8299308325 1.8654621319 -0.0398052118 0 -0.9784153828 2.4872736387 -1.1600045682 0 -1.327728981 4.2809845628 0.7619667455 0 -3.1007841661 3.943839804 -1.0123136605 0 -2.9172388962 0.9343604633 -0.3799435649 0 0.4994060573 2.4808980352 -1.1026300838 0 -3.1838464588 -0.2064339199 0.257061167 0 2.4109610515 2.2259248344 0.297007817 0 2.8469284706 0.7958036625 0.0319979357 0 2.7364146796 2.6618402346 1.6611083362 0 2.08796812 -0.2589461451 0.5368423245 0 3.992110533 0.5369016141 -0.719025945 0 2.4567660626 -1.5733148559 0.2752833427 0 4.3830294132 -0.7762285654 -0.965492003 0 3.6091431544 -1.8152313755 -0.4739091612 0 0.5023633453 -2.9325578143 0.255681881 0 -0.0064044852 -2.3453108904 -0.900469798 0 -0.2270020778 -3.8945647453 0.9516955111 0 -1.2689403335 -2.7293926869 -1.3532862627 0 -1.4813067159 -4.2691228695 0.4839247608 0 -2.0099725446 -3.6881426763 -0.669258403 0 -1.2529262702 1.593982744 0.8343410421 0 -1.3187954269 2.3335826612 -2.176691621 0 -2.1125891016 4.5396760189 1.4787035719 0 -0.5008903 3.8335245575 1.3098193423 0 -0.9737546607 5.2097651133 0.3036163438 0 -3.9241145899 4.0945874352 -0.3077131435 0 -2.8383989711 4.9161892446 -1.4383015833 0 -3.4638256351 3.3154451828 -1.8272631278 0 -3.5701193151 1.1846198318 -1.2074944561 0 2.902594704 2.896767927 -0.4123278751 0 1.1899791264 -0.0767752808 1.1145353787 0 4.5746584311 1.3549256651 -1.1260852562 0 5.2643710702 -1.0080203877 -1.5498437305 0 0.5656302572 -1.6020673882 -1.4403813046 0 0.2011518949 -4.3307354115 1.8457293662 0 -1.6718864033 -2.2675249314 -2.2473733156 0 -2.0516273933 -5.0131506602 1.0280845836 0 -2.9935342534 -3.9707829518 -1.0223251804 Gaussian 16 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H18Cl2FNO3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2595,-.8165,1.6017;-4.5338,-1.218,-.2004;3.9655,-3.0858,-.7326;.9796,2.3665,.1741;1.2242,2.5497,-2.0644;1.7505,-2.6328,.7827;3.0205,2.997,2.7261;-1.899,3.353,-.2951;-1.8299,1.8655,-.0398;-.9784,2.4873,-1.16;-1.3277,4.281,.762;-3.1008,3.9438,-1.0123;-2.9172,.9344,-.3799;.4994,2.4809,-1.1026;-3.1838,-.2064,.2571;2.411,2.2259,.297;2.8469,.7958,.032;2.7364,2.6618,1.6611;2.088,-.2589,.5368;3.9921,.5369,-.719;2.4568,-1.5733,.2753;4.383,-.7762,-.9655;3.6091,-1.8152,-.4739;.5024,-2.9326,.2557;-.0064,-2.3453,-.9005;-.227,-3.8946,.9517;-1.2689,-2.7294,-1.3533;-1.4813,-4.2691,.4839;-2.01,-3.6881,-.6693;-1.2529,1.594,.8343;-1.3188,2.3336,-2.1767;-2.1126,4.5397,1.4787;-.5009,3.8335,1.3098;-.9738,5.2098,.3036;-3.9241,4.0946,-.3077;-2.8384,4.9162,-1.4383;-3.4638,3.3154,-1.8273;-3.5701,1.1846,-1.2075;2.9026,2.8968,-.4123;1.19,-.0768,1.1145;4.5747,1.3549,-1.1261;5.2644,-1.008,-1.5498;.5656,-1.6021,-1.4404;.2012,-4.3307,1.8457;-1.6719,-2.2675,-2.2474;-2.0516,-5.0132,1.0281;-2.9935,-3.9708,-1.0223; 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 Cyfluthrin_beta CONF26 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 35 35 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1483 A 1309 A 1309 1914 1483 112 112 3127.3931038195 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0609110302 0.000000 2.929368 0.000000 7.024877 8.718419 0.000000 4.760353 6.586834 6.282192 0.000000 6.075090 7.129114 6.406784 2.259243 0.000000 4.477668 6.516194 2.721678 5.094898 5.936369 0.000000 6.609525 9.132286 7.060866 3.327981 5.135664 6.089715 0.000000 4.594850 5.276877 8.720179 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5.507904 3.553225 6.389078 5.593424 7.361714 4.576519 6.224919 4.227250 5.992495 5.040307 2.401577 1.395191 2.784996 0.000000 3.711524 4.369847 5.705095 7.084049 7.765903 3.634747 8.836892 7.673209 6.166763 6.971678 8.556006 8.503775 5.466663 7.211322 4.410845 7.574320 6.677675 8.198365 5.368803 7.382632 4.776958 6.977934 5.731641 2.402800 2.791583 1.390102 2.406494 0.000000 3.669553 3.562494 6.006111 6.804976 7.163539 4.166895 9.029157 7.051953 5.592062 6.280184 8.125322 7.717170 4.719573 6.673968 3.789241 7.446779 6.647332 8.263237 5.477881 7.340196 5.031541 7.031179 5.926248 2.781772 2.423002 2.418488 1.391483 1.395298 0.000000 2.722574 4.443203 7.182462 2.452899 3.930884 5.185454 4.879512 2.187963 1.082020 2.202439 2.689017 3.513764 2.163221 2.758468 2.702444 3.756614 4.253193 4.211734 3.831896 5.571425 4.909800 6.373484 6.080623 4.889321 4.481230 5.584841 4.845363 5.878006 5.543896 0.000000 5.008390 5.182265 7.705783 3.287838 2.554618 6.545485 6.580801 2.217230 2.246482 1.083112 3.525361 2.669117 2.782292 2.116877 3.981614 4.476814 4.959469 5.592959 5.068581 5.792976 5.960780 6.606719 6.663085 6.079909 5.024257 7.054689 5.129737 7.120464 6.245899 3.101236 0.000000 5.359612 6.467788 9.999050 3.998233 5.258088 8.176327 5.503154 2.144828 3.088233 3.530083 1.093910 2.745308 4.135255 4.210032 5.016529 5.216546 6.380153 5.203112 6.446593 7.623620 7.726311 8.742196 8.771303 8.010495 7.582844 8.658498 7.846736 8.887240 8.504191 3.135496 4.342680 0.000000 4.980022 6.637991 8.485117 2.373520 4.001155 6.867313 3.886637 2.182042 2.731502 2.853148 1.088129 3.487681 4.135117 2.941106 4.962642 3.476930 4.697709 3.460692 4.903876 5.930514 6.249153 7.090807 7.209889 6.920809 6.580874 7.741229 7.124178 8.203427 7.922724 2.409810 3.882596 1.767695 0.000000 6.297144 7.365054 9.710121 3.451983 4.185019 8.316062 5.169028 2.159175 3.469199 3.090982 1.094539 2.803300 4.745890 3.405062 5.849947 4.512167 5.844181 4.701070 6.271790 6.895018 7.601279 8.132521 8.423662 8.275182 7.711340 9.157864 8.115583 9.494179 9.010716 3.665172 3.813582 1.768274 1.769204 0.000000 5.525910 5.348520 10.676364 5.221531 5.654874 8.868367 7.657458 2.156709 3.070241 3.462225 2.814281 1.094102 3.317537 4.775293 4.400654 6.632554 7.539523 7.091662 7.470721 8.688667 8.554568 9.652262 9.576197 8.324175 7.561224 8.892767 7.396613 8.749037 8.022814 3.833087 3.658129 2.582830 3.795132 3.212782 0.000000 6.514633 6.483441 10.527255 4.865953 4.743101 9.109224 7.439910 2.152435 3.504245 3.071908 2.743500 1.093515 4.120837 4.145390 5.406927 6.148545 7.173723 6.765130 7.412983 8.145635 8.549199 9.207399 9.370852 8.696729 7.812736 9.495308 7.805469 9.481910 8.678263 4.326163 3.086142 3.029436 3.766733 2.568533 1.769757 0.000000 5.502828 4.933928 9.867593 4.964845 4.756060 8.329621 7.929763 2.190366 2.822600 2.703399 3.492748 1.091248 2.839552 4.114458 4.102003 6.341348 7.044932 7.144152 7.013393 8.033647 7.960784 8.891433 8.842075 7.688098 6.697527 8.377582 6.448429 8.172983 7.246027 3.864666 2.384808 3.775447 4.346111 3.785439 1.768604 1.762053 0.000000 3.689679 2.777683 8.674553 4.899529 5.057957 6.844155 7.886345 2.885674 2.203475 2.901050 4.300531 2.805649 1.083385 4.272279 2.056492 6.254691 6.547215 7.084027 6.094304 7.605620 6.791773 8.194880 7.815310 5.973035 5.025409 6.452647 4.542706 6.080078 5.144664 3.115454 2.707013 4.538332 4.772183 5.022585 3.066404 3.809632 2.221672 0.000000 6.670198 8.501552 6.084687 2.079216 2.380488 5.773341 3.142200 4.824596 4.857897 3.973531 4.603332 6.123471 6.141869 2.534715 6.864598 1.093111 2.148156 2.093309 3.394565 2.617265 4.544581 3.998572 4.765075 6.339431 6.014977 7.601127 7.066880 8.448186 8.219512 4.529877 4.609804 5.605998 3.927724 4.570407 6.931787 6.171685 6.535185 6.742386 0.000000 3.561349 5.982744 4.491066 2.626479 4.123673 2.637722 3.923798 4.826178 3.771557 4.055837 5.045119 6.252958 4.486101 3.454621 4.458971 2.731589 2.163045 3.192212 1.083190 3.404480 2.132774 3.874444 3.376054 3.060382 3.261569 4.075521 4.378676 5.010910 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7.307445 7.084107 2.469929 4.951626 0.000000 4.240751 4.698264 6.559021 8.023532 8.802856 4.492491 9.631868 8.471524 6.964542 7.886437 9.326082 9.246169 6.172902 8.198078 4.998092 8.535419 7.663680 9.068161 6.322976 8.389413 5.720559 7.958057 6.672855 3.383540 3.875516 2.141571 3.391029 1.083952 2.153684 6.658053 8.048734 9.563643 8.985979 10.305080 9.393692 10.261280 8.916996 6.761360 9.443830 5.906208 9.439307 8.729869 4.957706 2.491836 4.290838 0.000000 4.168168 3.259756 7.021084 7.574863 7.835254 5.249199 9.938299 7.440751 6.031673 6.766547 8.605247 7.915356 4.947616 7.336980 3.980373 8.327568 7.612027 9.166505 6.483086 8.319281 6.094047 8.038787 6.967246 3.864261 3.402933 3.399451 2.150537 2.155140 1.082560 6.119113 6.624375 8.913985 8.518180 9.493160 8.150267 8.898055 7.345626 5.190849 9.071918 6.101742 9.254808 8.789155 4.295723 4.308285 2.479634 2.485538 0.000000 C22H18Cl2FNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0883,1.1149,1.613;4.3006,1.8064,-.1782;-4.368,2.5246,-.7699;-.6895,-2.4776,.1852;-.8932,-2.7027,-2.0536;-2.1222,2.3777,.7606;-2.6449,-3.3614,2.729;2.2976,-3.0748,-.2618;2.0297,-1.6084,-.0155;1.2757,-2.3434,-1.137;1.848,-4.0653,.7973;3.5719,-3.504,-.9687;2.9858,-.5426,-.3547;-.1902,-2.5334,-1.0881;3.0942,.6266,.2773;-2.1276,-2.528,.2991;-2.7482,-1.1699,.0233;-2.401,-2.9966,1.6637;-2.1395,-.0211,.5265;-3.9127,-1.0693,-.7357;-2.6781,1.2312,.2553;-4.4732,.1789,-.9919;-3.8475,1.314,-.5019;-.9217,2.8382,.2391;-.3319,2.3182,-.9107;-.3312,3.8921,.9337;.8713,2.8645,-1.3585;.8652,4.4278,.471;1.4738,3.9167,-.6757;1.4161,-1.4118,.8538;1.5992,-2.1509,-2.1525;2.6557,-4.2137,1.52;.9655,-3.7291,1.3378;1.6237,-5.0351,.3422;4.4034,-3.5405,-.2586;3.4439,-4.5047,-1.3906;3.8534,-2.837,-1.7852;3.6714,-.7079,-1.177;-2.5211,-3.2618,-.4092;-1.229,-.0794,1.1103;-4.3787,-1.9595,-1.1414;-5.3737,.2886,-1.5827;-.7965,1.5028,-1.4497;-.8193,4.2718,1.8228;1.3378,2.4559,-2.2476;1.328,5.2438,1.0142;2.4133,4.3259,-1.0248; 0.1594979 0.1426447 0.0879263 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1309 RedAO= T EigKep= 1.04D-06 NBF= 1309 NBsUse= 1304 1.00D-06 EigRej= 8.81D-07 NBFU= 1304 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= 1439 1439 1439 1439 1439 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2150.21370854576 -2150.30459010154 -0.090881555778 -2150.30411236918 0.000477732356 -2150.30522131572 -0.001108946535 -2150.30527252512 -0.000051209407 -2150.30528072753 -0.000008202409 -2150.30528302318 -0.000002295646 -2150.30528329511 -0.000000271933 -2150.30528332220 -0.000000027089 -2150.30528332327 -0.000000001072 -2150.30528332360 -0.000000000323 -2150.30528332297 0.000000000629 -2150.30528332317 -0.000000000205 -2150.30528332 13 2.142679257339e+03 -1.131038026787e+04 3.890063534423e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320197082 LenY= 11317996310 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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0.61356 0.61675 0.62405 0.62758 0.62982 0.63068 0.63223 0.63341 0.63894 0.64103 0.64394 0.65011 0.65350 0.65460 0.65827 0.65942 0.66544 0.66590 0.67055 0.67423 0.67573 0.67816 0.68436 0.68534 0.68991 0.69274 0.69713 0.70087 0.70453 0.70990 0.71092 0.71523 0.71697 0.72004 0.72228 0.72761 0.73151 0.73520 0.73734 0.74515 0.74627 0.74949 0.75423 0.75904 0.76005 0.76723 0.77063 0.77350 0.77626 0.78343 0.78368 0.78676 0.78835 0.79681 0.80185 0.80380 0.80690 0.81349 0.81602 0.81739 0.81978 0.82487 0.83002 0.83666 0.84122 0.84327 0.84862 0.85349 0.85804 0.86266 0.86545 0.87490 0.87788 0.88239 0.88521 0.88907 0.89522 0.89915 0.90321 0.90585 0.90999 0.91297 0.91742 0.92656 0.93092 0.93830 0.94177 0.94381 0.94828 0.95875 0.96277 0.97028 0.97414 0.98024 0.98515 0.98751 0.98822 0.99465 0.99881 1.00378 1.00893 1.01121 1.01524 1.02070 1.02547 1.03441 1.03607 1.03826 1.04645 1.05143 1.05718 1.06713 1.07101 1.07526 1.07821 1.08285 1.08467 1.08843 1.09273 1.09535 1.10342 1.10641 1.10963 1.11427 1.12113 1.12616 1.13259 1.13522 1.13620 1.13735 1.14996 1.15184 1.15558 1.15857 1.16653 1.16833 1.17124 1.17421 1.17738 1.18046 1.18616 1.18826 1.19066 1.19473 1.19855 1.20319 1.20682 1.21069 1.21373 1.21861 1.22306 1.22392 1.22747 1.22887 1.23322 1.23505 1.24464 1.24478 1.24989 1.25352 1.25602 1.26197 1.26514 1.26843 1.27199 1.27345 1.27595 1.27974 1.28407 1.28444 1.29140 1.29724 1.29908 1.30383 1.30668 1.30728 1.31512 1.31590 1.31972 1.32382 1.33021 1.33173 1.33469 1.33598 1.34342 1.34620 1.34816 1.35137 1.35756 1.35982 1.36105 1.36409 1.36873 1.37360 1.37490 1.37745 1.38223 1.38438 1.38649 1.39181 1.39508 1.39994 1.40258 1.40473 1.40947 1.41324 1.41606 1.41888 1.42055 1.42344 1.43246 1.43320 1.43431 1.44470 1.44954 1.45213 1.45580 1.45950 1.46286 1.46599 1.47234 1.47519 1.48228 1.48346 1.48739 1.49364 1.49749 1.50155 1.50377 1.50782 1.51197 1.51540 1.52493 1.53064 1.53553 1.53761 1.54653 1.54925 1.55203 1.55654 1.55949 1.56461 1.56644 1.57454 1.57772 1.58210 1.58842 1.59458 1.59991 1.60349 1.61542 1.61615 1.62268 1.62903 1.63217 1.63594 1.64061 1.64456 1.65607 1.65707 1.66193 1.66791 1.67188 1.67719 1.68059 1.68709 1.69596 1.70118 1.70804 1.71627 1.72164 1.73105 1.74116 1.74467 1.74559 1.75795 1.76475 1.77397 1.78178 1.78563 1.78786 1.79089 1.80157 1.80529 1.81067 1.81392 1.82161 1.83298 1.84401 1.84978 1.85247 1.85859 1.86504 1.87051 1.87196 1.87781 1.88795 1.89725 1.90995 1.91355 1.92261 1.93101 1.93910 1.94680 1.95135 1.96076 1.96301 1.96927 1.97400 1.99051 1.99213 1.99629 2.00070 2.00801 2.02113 2.02337 2.03646 2.04327 2.04621 2.05345 2.05432 2.06306 2.06610 2.07081 2.07452 2.08597 2.08943 2.10069 2.10434 2.11039 2.11453 2.12114 2.12544 2.12696 2.13199 2.14303 2.14710 2.15972 2.16403 2.16771 2.17771 2.17892 2.19237 2.20388 2.20427 2.21504 2.21663 2.22084 2.22464 2.24227 2.25183 2.25626 2.26532 2.28191 2.28491 2.29922 2.30818 2.31867 2.32613 2.33325 2.35323 2.35709 2.36387 2.36759 2.37948 2.39073 2.39817 2.40155 2.40355 2.40868 2.41715 2.41857 2.42992 2.43200 2.44092 2.44883 2.45579 2.46035 2.46470 2.47454 2.48187 2.49677 2.50007 2.51001 2.51997 2.52510 2.53640 2.54289 2.55352 2.56036 2.58125 2.59099 2.59451 2.60947 2.62950 2.63613 2.65304 2.66051 2.67278 2.69069 2.69728 2.70617 2.72366 2.72585 2.75226 2.75675 2.76486 2.76994 2.77228 2.78465 2.78889 2.79612 2.80449 2.81223 2.81958 2.82487 2.82882 2.83341 2.83880 2.84844 2.85355 2.85553 2.85854 2.86554 2.86953 2.87383 2.87973 2.88310 2.88718 2.89789 2.90092 2.91081 2.91954 2.92371 2.92936 2.93093 2.93509 2.93755 2.94058 2.94407 2.95008 2.95251 2.95396 2.96745 2.97527 2.98064 2.98662 2.99176 2.99197 2.99899 3.00449 3.00781 3.02201 3.02472 3.02596 3.03777 3.04523 3.05217 3.06019 3.06231 3.06915 3.07403 3.08025 3.08787 3.08990 3.10330 3.10870 3.11647 3.12016 3.13085 3.13576 3.13785 3.14918 3.15181 3.15683 3.16631 3.17190 3.17695 3.17988 3.19173 3.19433 3.20083 3.21133 3.21847 3.21950 3.22516 3.23630 3.23860 3.24113 3.24537 3.25747 3.26183 3.26706 3.27668 3.27931 3.28585 3.28895 3.29725 3.30435 3.30932 3.31409 3.31723 3.31874 3.32772 3.33664 3.33968 3.34419 3.35163 3.36435 3.37238 3.37805 3.38425 3.39113 3.39990 3.40273 3.40607 3.41467 3.41546 3.42671 3.43843 3.44005 3.44579 3.45269 3.46601 3.47066 3.47714 3.48338 3.49012 3.49767 3.50906 3.51932 3.52229 3.52432 3.52844 3.53873 3.55201 3.55649 3.56194 3.57291 3.57844 3.58774 3.59036 3.59536 3.59846 3.61091 3.61453 3.62561 3.62773 3.63532 3.64193 3.66278 3.66374 3.67059 3.67189 3.67367 3.67791 3.68446 3.69264 3.70560 3.71377 3.72415 3.72641 3.73341 3.74776 3.75248 3.75905 3.76084 3.76416 3.77197 3.77834 3.78893 3.79780 3.81000 3.82143 3.82769 3.82901 3.83293 3.83773 3.86519 3.86904 3.87674 3.89413 3.90734 3.91571 3.93296 3.94278 3.95926 3.96914 3.97549 3.98354 3.99149 4.00072 4.02427 4.04798 4.05276 4.06344 4.06903 4.10342 4.11178 4.12633 4.14852 4.17510 4.17729 4.18271 4.19570 4.20189 4.20874 4.20958 4.22521 4.22689 4.23619 4.25143 4.26084 4.26434 4.27631 4.29074 4.30033 4.30930 4.31622 4.31912 4.32876 4.33282 4.33585 4.34539 4.34729 4.35119 4.35378 4.35489 4.36412 4.36724 4.37066 4.37816 4.38102 4.38648 4.39186 4.39492 4.40678 4.40827 4.41694 4.42746 4.43025 4.43896 4.46392 4.46914 4.47617 4.48050 4.48867 4.48925 4.49959 4.50282 4.50823 4.51267 4.51566 4.53815 4.55273 4.55448 4.56188 4.56767 4.57206 4.57298 4.59105 4.59634 4.60131 4.61485 4.62201 4.63000 4.64850 4.66309 4.67816 4.68468 4.69385 4.71115 4.72873 4.73227 4.74268 4.74745 4.75991 4.76920 4.77358 4.78297 4.78635 4.80506 4.80950 4.83807 4.84449 4.87416 4.89118 4.90988 4.92388 4.93424 4.95230 4.96607 4.98132 5.01054 5.02132 5.07296 5.08634 5.12613 5.14563 5.19212 5.19726 5.20598 5.21129 5.21411 5.22344 5.24236 5.24666 5.25925 5.27401 5.28582 5.30405 5.30613 5.32146 5.33796 5.34332 5.36266 5.37521 5.41367 5.42176 5.43350 5.46003 5.48604 5.50454 5.51502 5.53915 5.55484 5.56762 5.59043 5.61763 5.63680 5.65058 5.66791 5.68413 5.70152 5.70983 5.73153 5.74229 5.76781 5.77976 5.78614 5.79946 5.82075 5.83481 5.84917 5.85382 5.85775 5.87602 5.88333 5.88524 5.90866 5.94117 5.95278 5.96700 5.97403 5.98050 6.01437 6.02054 6.06879 6.12528 6.20882 6.28407 6.30085 6.35228 6.44255 6.48098 6.51332 6.52477 6.59181 6.62196 6.66170 6.69449 6.73168 6.75742 6.76724 6.82204 6.89266 6.90565 6.93695 6.95059 7.04372 7.05002 7.07923 7.09667 7.10787 7.11599 7.13558 7.14444 7.15295 7.16779 7.17721 7.19294 7.20572 7.21427 7.22902 7.23150 7.24653 7.25399 7.26729 7.27378 7.28212 7.28765 7.30337 7.31107 7.31170 7.32613 7.33020 7.33478 7.34196 7.35238 7.37761 7.38688 7.39124 7.40500 7.41801 7.43787 7.44414 7.45622 7.45781 7.46797 7.48098 7.48840 7.49427 7.49847 7.52658 7.53961 7.54811 7.55684 7.57604 7.60439 7.61718 7.62193 7.62908 7.63658 7.64918 7.67366 7.67546 7.68249 7.68466 7.69898 7.70713 7.72600 7.74060 7.76288 7.80607 7.82445 7.84824 7.86132 7.89872 7.90559 7.91741 7.93958 7.94581 7.95521 7.96031 7.96639 7.97837 7.98536 7.99689 8.02710 8.03096 8.04278 8.09450 8.10281 8.10624 8.13988 8.15700 8.20284 8.21533 8.24940 8.26906 8.28533 8.29512 8.30276 8.31018 8.33091 8.34789 8.39645 8.43466 8.46628 8.47645 8.50042 8.53268 8.59036 8.59523 8.67807 8.68209 8.71536 8.80257 8.96470 9.01212 9.37183 9.38995 10.05810 10.10563 10.20021 10.20513 10.89243 10.90297 11.18193 14.41225 14.44903 14.45953 14.47989 14.49176 14.51518 14.58056 14.64019 14.69228 14.80991 14.96247 15.04623 15.09655 15.13926 15.22437 19.33180 19.36422 19.39436 19.49177 19.75552 24.03981 24.07031 24.07915 24.31166 24.42592 24.55751 24.60559 24.63480 24.73912 24.96264 24.97128 24.98417 24.99139 25.14758 25.25758 25.36534 25.38875 25.41254 25.41428 25.69062 25.79215 25.81234 26.21887 26.47566 26.66281 26.77357 27.91456 28.41305 37.01805 50.23138 50.31053 50.51311 67.03585 216.08011 216.14256 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl F O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.592757 -0.715545 -0.526130 -0.344537 -0.693596 -0.782281 -1.088311 0.174755 0.345793 -0.307475 -0.490376 -0.429443 -0.017098 0.536043 0.672784 0.821857 0.511174 0.671185 -0.365867 -0.300143 0.667915 -0.249450 0.150366 0.521853 -0.531086 -0.121765 0.114212 -0.072406 -0.304869 0.178620 0.146633 0.147368 0.188424 0.148547 0.154818 0.146818 0.153093 0.157147 0.164083 0.181979 0.139829 0.153811 0.178503 0.140178 0.107606 0.134185 0.123560 -0.00000 2.7244 -1.3593 -2.6721 4.0510 -176.4670 -184.3990 -194.7104 -4.1065 4.8706 10.2350 8.7252 0.7931 -9.5183 -4.1065 4.8706 10.2350 -27.1085 19.4120 -25.1615 74.1065 -34.9492 -63.4884 36.9690 59.8030 -10.1527 -31.5546 -7481.1924 -7115.0618 -1549.9196 9.3251 187.7494 -35.4831 263.6480 104.5079 121.1322 -2487.3398 -1565.0088 -1598.5090 115.0452 86.3514 -147.1945 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2024-10-07T00:00:00.000 0 Single Point Cyfluthrin_beta CONF26 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2150.3052833 RMSD=3.113e-09 Dipole=-0.985155,0.6665109,-1.0608145 Quadrupole=5.6301153,1.4172956,-7.0474109,-3.7077797,-4.5069014,-7.1305678 PG=C01 [X(C22H18Cl2F1N1O3)] 0 -2.2594695808 -0.8165121493 1.6016689312 0 -4.5338221084 -1.2179826452 -0.2003683753 0 3.9655223491 -3.0857931497 -0.7325836522 0 0.9795610783 2.3665317974 0.1741279236 0 1.2241878494 2.5496617936 -2.0643535179 0 1.7505004252 -2.632799405 0.7826744917 0 3.0205419833 2.9970225167 2.7260562978 0 -1.8989507627 3.3530031361 -0.2951205868 0 -1.8299308325 1.8654621319 -0.0398052118 0 -0.9784153828 2.4872736387 -1.1600045682 0 -1.327728981 4.2809845628 0.7619667455 0 -3.1007841661 3.943839804 -1.0123136605 0 -2.9172388962 0.9343604633 -0.3799435649 0 0.4994060573 2.4808980352 -1.1026300838 0 -3.1838464588 -0.2064339199 0.257061167 0 2.4109610515 2.2259248344 0.297007817 0 2.8469284706 0.7958036625 0.0319979357 0 2.7364146796 2.6618402346 1.6611083362 0 2.08796812 -0.2589461451 0.5368423245 0 3.992110533 0.5369016141 -0.719025945 0 2.4567660626 -1.5733148559 0.2752833427 0 4.3830294132 -0.7762285654 -0.965492003 0 3.6091431544 -1.8152313755 -0.4739091612 0 0.5023633453 -2.9325578143 0.255681881 0 -0.0064044852 -2.3453108904 -0.900469798 0 -0.2270020778 -3.8945647453 0.9516955111 0 -1.2689403335 -2.7293926869 -1.3532862627 0 -1.4813067159 -4.2691228695 0.4839247608 0 -2.0099725446 -3.6881426763 -0.669258403 0 -1.2529262702 1.593982744 0.8343410421 0 -1.3187954269 2.3335826612 -2.176691621 0 -2.1125891016 4.5396760189 1.4787035719 0 -0.5008903 3.8335245575 1.3098193423 0 -0.9737546607 5.2097651133 0.3036163438 0 -3.9241145899 4.0945874352 -0.3077131435 0 -2.8383989711 4.9161892446 -1.4383015833 0 -3.4638256351 3.3154451828 -1.8272631278 0 -3.5701193151 1.1846198318 -1.2074944561 0 2.902594704 2.896767927 -0.4123278751 0 1.1899791264 -0.0767752808 1.1145353787 0 4.5746584311 1.3549256651 -1.1260852562 0 5.2643710702 -1.0080203877 -1.5498437305 0 0.5656302572 -1.6020673882 -1.4403813046 0 0.2011518949 -4.3307354115 1.8457293662 0 -1.6718864033 -2.2675249314 -2.2473733156 0 -2.0516273933 -5.0131506602 1.0280845836 0 -2.9935342534 -3.9707829518 -1.0223251804