Gaussian 16 GINC-HAMILTON38 APULGAR Optimization Cypermethrin-zeta CONF17 octanol EM64L-G16RevC.01 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 108 108 746 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C22H19Cl2NO3)] C1[X(C22H19Cl2NO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 397.1462999999997 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1416,.9465,-1.8791;-4.7815,.5213,.456;1.7207,1.4497,-.3401;2.306,1.7802,1.787;1.1347,-3.4948,.6514;3.2137,.8072,-3.2015;-.5437,3.4637,.4344;-1.0247,2.071,.1332;.0828,2.2782,1.1422;.2057,4.2009,-.6471;-1.3897,4.3712,1.2931;-2.328,1.5841,.6089;1.4704,1.8276,.922;-3.279,1.0851,-.1701;2.9978,.8898,-.5988;3.1414,-.5063,-.0319;3.1068,.8567,-2.0591;2.0304,-1.3414,.0139;4.3784,-.9372,.4168;2.1678,-2.6197,.5366;4.5026,-2.2266,.9197;3.4073,-3.068,.9867;-.1104,-3.1246,.1981;-1.0432,-2.6545,1.1086;-.4221,-3.2561,-1.1469;-2.3145,-2.3182,.6631;-1.6939,-2.911,-1.5813;-2.6416,-2.4429,-.6802;-.7157,1.6886,-.8325;-.1944,2.1867,2.187;-.4948,4.794,-1.2377;.7309,3.5429,-1.3364;.9347,4.8887,-.2142;-1.8689,3.8504,2.1214;-2.1734,4.8393,.6945;-.7767,5.168,1.7182;-2.5358,1.6319,1.6715;3.8004,1.5336,-.2237;1.0708,-.9914,-.3445;5.2356,-.2767,.3825;5.4632,-2.5763,1.2744;3.503,-4.0683,1.3901;-.7796,-2.5582,2.1546;.3202,-3.6233,-1.8451;-3.0487,-1.9562,1.3709;-1.9439,-3.0101,-2.6297;-3.6328,-2.1798,-1.0245; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6499862/Gau-2980572.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6499862/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Cypermethrin-zeta CONF17 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 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 1 34.9688527 34.9688527 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 1.0078250 3 3 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 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 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.7201 1.7226 1.341 1.4182 1.2036 1.3588 1.3757 1.1484 1.5039 1.5162 1.5082 1.5088 1.5125 1.4704 1.0837 1.4755 1.0848 1.0914 1.0881 1.0918 1.0895 1.0916 1.0915 1.3267 1.0838 1.5136 1.4648 1.0952 1.3906 1.3847 1.3879 1.0825 1.3896 1.0826 1.3928 1.3828 1.0821 1.0829 1.3857 1.3869 1.3885 1.083 1.3876 1.0832 1.3881 1.0822 1.389 1.0824 1.0818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 116.8085 119.1434 117.9022 119.4458 120.7741 115.8636 113.124 121.6933 114.4608 118.5952 115.7283 115.0974 123.8973 114.2074 123.1764 116.3492 110.9937 109.5537 113.4824 110.8115 107.1989 107.5096 108.0526 113.0671 110.3899 110.2324 107.8239 107.4528 107.6762 124.7468 118.1937 117.0596 122.3921 113.7067 123.8939 113.856 123.8079 122.3353 112.4141 104.939 111.4274 110.2123 110.149 107.4666 119.37 119.5457 121.0794 119.1064 120.2114 120.679 119.0662 120.4787 120.4539 123.3482 116.2364 120.4141 120.7566 119.8568 119.3829 119.5664 119.7607 120.6721 118.9467 119.8305 121.2048 119.1863 120.0651 120.7477 119.0812 120.2146 120.7042 120.3022 119.4915 120.2062 120.4027 119.4846 120.1127 119.8212 120.1377 120.0408 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 17 17 15 15 1 1 -1 -2 181.0922 estimate D2E/DX2|estimate D2E/DX2 178.8259 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 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 47 4.6379 -174.4122 72.5918 -167.616 -51.6126 1.8343 -178.5817 -98.51 83.0091 -141.4873 4.4609 2.5337 148.4819 5.0872 145.9202 -137.7251 3.1079 92.2687 -27.495 -149.2701 162.3249 42.5611 -79.2139 -53.9316 -173.6953 64.5297 38.8753 -82.0033 159.1654 -29.8763 -150.7549 90.4138 -175.4957 63.6257 -55.2056 134.9119 -8.3609 -8.1152 -151.388 124.4709 -55.56 -164.5298 15.4394 -21.278 158.6912 -61.1954 119.771 11.9302 -167.1034 156.9022 -22.1314 -0.8006 179.5505 179.2299 -0.419 33.0455 -147.7528 -83.6348 95.5669 157.9547 -22.8436 -179.9045 -0.5532 0.9064 -179.7422 -179.1945 1.2069 -0.0068 -179.6054 178.4171 -1.1503 -0.9312 179.5014 -0.6641 -179.9604 178.9346 -0.3617 -179.0983 0.5668 0.4988 -179.8361 0.4209 -179.2411 179.7206 0.0586 -178.0477 1.6055 0.4115 -179.9353 178.3311 -1.6902 -0.1148 179.864 -0.4691 179.6266 179.8801 -0.0242 -0.1271 179.9429 179.8943 -0.0357 0.2342 -179.9843 -179.8622 -0.0807 0.0674 -179.7143 179.997 0.2153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 774 A 746 A 1194 774 2929.3305842915 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= 746 RedAO= T EigKep= 1.15D-06 NBF= 746 NBsUse= 743 1.00D-06 EigRej= 9.51D-07 NBFU= 743 Berny optimization. local minimum Step number 33 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00204 0.00393 0.00547 0.00740 0.00936 0.01624 0.01841 0.01944 0.01991 0.02104 0.02160 0.02202 0.02236 0.02238 0.02244 0.02245 0.02250 0.02257 0.02259 0.02263 0.02275 0.02280 0.02287 0.02302 0.02341 0.02413 0.02541 0.02894 0.03061 0.03336 0.03811 0.04269 0.04366 0.04526 0.05564 0.05567 0.05890 0.05923 0.06844 0.06990 0.07555 0.08281 0.08982 0.09632 0.10031 0.11179 0.12592 0.13498 0.15420 0.15809 0.15896 0.15961 0.15993 0.15995 0.16001 0.16004 0.16014 0.16019 0.16036 0.16041 0.16061 0.16082 0.16100 0.16181 0.16591 0.18410 0.19320 0.20386 0.21891 0.22015 0.22190 0.22461 0.23321 0.23436 0.23579 0.23653 0.24165 0.24638 0.25041 0.25281 0.25495 0.25702 0.26674 0.27310 0.29481 0.30539 0.31458 0.31708 0.32210 0.33491 0.33856 0.34356 0.34610 0.34635 0.34649 0.34686 0.34938 0.35055 0.35243 0.35419 0.35557 0.35595 0.35631 0.35647 0.35657 0.35710 0.35740 0.35749 0.35750 0.35853 0.35997 0.36320 0.36520 0.39541 0.41016 0.42659 0.43393 0.43442 0.44966 0.47068 0.47444 0.47598 0.47752 0.47956 0.48148 0.48349 0.50124 0.51889 0.56297 0.57292 0.67164 1.01848 1.35435 1.83053 -4.68455479e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 3.30319 3.31312 2.56548 2.72870 2.29324 2.60725 2.62999 2.17675 2.86447 2.89648 2.86545 2.86639 2.89124 2.78027 2.04527 2.78796 2.04688 2.06808 2.05888 2.06918 2.06160 2.06866 2.06773 2.51602 2.04879 2.87423 2.77527 2.06486 2.63522 2.63305 2.63119 2.04503 2.63608 2.04853 2.63673 2.62889 2.04842 2.04769 2.63504 2.62831 2.63330 2.04766 2.63548 2.04801 2.63742 2.04851 2.63445 2.04916 2.04667 2.03129 2.09954 2.05259 2.09355 2.10029 2.01957 1.97739 2.13409 1.99201 2.07391 1.99570 2.01662 2.15166 2.00102 2.13960 2.04309 1.93959 1.90771 1.96819 1.92555 1.88564 1.88230 1.89214 1.96885 1.92072 1.91685 1.88900 1.88180 1.88429 2.18913 2.06167 2.03237 2.13673 1.97901 2.16744 1.98521 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0.00006 -0.00004 -0.00034 -0.00041 -0.00034 -0.00041 -0.00036 -0.00043 -0.00009 -0.00005 -0.00002 0.00002 0.00009 0.00005 0.00001 -0.00003 0.00004 0.00002 0.00000 -0.00002 -0.00000 0.00001 0.00004 0.00005 -0.00003 -0.00000 -0.00001 0.00002 -0.00000 -0.00003 -0.00001 -0.00004 -0.00002 -0.00000 -0.00002 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00004 0.00000 -0.00003 0.00000 -0.00003 3.30320 3.31314 2.56547 2.72872 2.29324 2.60724 2.62997 2.17675 2.86449 2.89650 2.86545 2.86638 2.89123 2.78027 2.04526 2.78798 2.04687 2.06808 2.05887 2.06919 2.06160 2.06867 2.06773 2.51603 2.04879 2.87424 2.77526 2.06486 2.63522 2.63304 2.63119 2.04503 2.63609 2.04853 2.63674 2.62888 2.04843 2.04769 2.63504 2.62833 2.63330 2.04766 2.63547 2.04801 2.63742 2.04851 2.63445 2.04916 2.04667 2.03130 2.09957 2.05257 2.09358 2.10027 2.01960 1.97739 2.13413 1.99199 2.07391 1.99568 2.01661 2.15158 2.00106 2.13961 2.04311 1.93959 1.90772 1.96819 1.92554 1.88563 1.88229 1.89215 1.96886 1.92073 1.91684 1.88899 1.88180 1.88428 2.18914 2.06168 2.03236 2.13675 1.97901 2.16743 1.98520 2.16949 2.12844 1.95743 1.83375 1.91648 1.94835 1.92025 1.88461 2.08183 2.08969 2.11166 2.07620 2.10226 2.10457 2.08076 2.09876 2.10361 2.14133 2.03236 2.10852 2.10410 2.09222 2.08666 2.08468 2.07973 2.11875 2.12052 2.04411 2.11641 2.07644 2.09525 2.11149 2.08014 2.08226 2.12078 2.10281 2.08408 2.09628 2.10024 2.08577 2.09715 2.09027 2.09626 2.09663 3.16682 3.12486 0.01579 -3.12495 1.36192 -2.80152 -0.77876 -0.49682 2.69195 -0.89726 2.31386 -2.47404 0.09737 0.05187 2.62327 0.08029 2.53881 -2.40199 0.05652 1.59330 -0.50440 -2.62293 2.81407 0.71637 -1.40216 -0.97214 -3.06984 1.09481 0.67240 -1.43912 2.77201 -0.53199 -2.64350 1.56762 -3.06022 1.11145 -0.96061 2.35493 -0.15504 -0.12540 -2.63538 2.36814 -0.76889 -2.66859 0.47756 -0.19589 2.95026 -1.01700 2.12546 0.24427 -2.89646 2.78699 -0.35373 -0.00079 -3.13109 3.13631 0.00602 0.61874 -2.52690 -1.43385 1.70369 2.75729 -0.38835 -3.12337 0.00013 0.02233 -3.13736 -3.13525 0.01754 0.00222 -3.12817 -3.12264 -0.03023 0.03707 3.12948 -0.01943 -3.13951 3.11093 -0.00915 3.10885 -0.04103 0.01348 -3.13640 0.01170 -3.12142 3.13185 -0.00126 -3.07561 0.06804 -0.00641 3.13723 3.06901 -0.06884 -0.00324 -3.14108 0.01163 -3.13746 -3.13203 0.00207 0.00778 -3.14150 -3.13765 -0.00373 -0.00722 3.14148 -3.14126 0.00744 -0.00262 3.13186 -3.13648 -0.00200 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000003 0.001549 0.000328 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.534973e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.748 1.7532 1.3576 1.444 1.2135 1.3797 1.3917 1.1519 1.5158 1.5328 1.5163 1.5168 1.53 1.4713 1.0823 1.4753 1.0832 1.0944 1.0895 1.095 1.091 1.0947 1.0942 1.3314 1.0842 1.521 1.4686 1.0927 1.3945 1.3933 1.3924 1.0822 1.395 1.084 1.3953 1.3911 1.084 1.0836 1.3944 1.3908 1.3935 1.0836 1.3946 1.0838 1.3957 1.084 1.3941 1.0844 1.0831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 116.3843 120.2946 117.605 119.9516 120.3379 115.7126 113.296 122.2746 114.1335 118.8265 114.345 115.5436 123.2813 114.65 122.5898 117.0602 111.1305 109.3035 112.7687 110.3259 108.0389 107.8476 108.4119 112.8065 110.0491 109.8272 108.232 107.8193 107.9617 125.428 118.1252 116.4463 122.4256 113.3892 124.1852 113.7444 124.3016 121.9512 112.1533 105.0655 109.8063 111.6331 110.0225 107.979 119.2793 119.7309 120.9894 118.9576 120.4512 120.5829 119.2184 120.2501 120.5284 122.6888 116.4461 120.8093 120.5565 119.8759 119.5562 119.4433 119.1601 121.3948 121.4957 117.1194 121.2619 118.9711 120.0491 120.9797 119.1827 119.3055 121.5114 120.4817 119.4094 120.1076 120.3353 119.5055 120.1577 119.7637 120.1063 120.1288 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 17 15 1 -1 181.4448 -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 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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-150.2874 161.2311 41.0423 -80.3409 -55.7045 -175.8933 62.7235 38.5349 -82.4458 158.8333 -30.4707 -151.4514 89.8277 -175.3272 63.6921 -55.0288 134.9237 -8.8831 -7.1909 -150.9977 135.6661 -44.0697 -152.9188 27.3453 -11.2414 169.0228 -58.2572 121.7932 14.0094 -165.9402 159.6923 -20.2573 -0.0455 -179.3929 179.6943 0.3469 35.4708 -144.7571 -82.1344 97.6377 158.0016 -22.2264 -178.9503 0.0106 1.2806 -179.7585 -179.6416 1.0025 0.1265 -179.2294 -178.9166 -1.7331 2.1239 179.3074 -1.1129 -179.8812 178.2411 -0.5271 178.1256 -2.3507 0.773 -179.7033 0.6703 -178.8425 179.4424 -0.0703 -176.2183 3.8984 -0.3663 179.7504 175.8408 -3.945 -0.1857 -179.9715 0.6653 -179.7627 -179.4525 0.1195 0.4453 -179.9947 -179.7737 -0.2138 -0.4126 179.9927 -179.9816 0.4237 -0.1504 179.4442 -179.7074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0585932503 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 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5.206064 7.110974 6.782282 3.902656 5.619559 3.634105 6.332667 5.790652 6.846878 4.500349 6.838327 4.494160 6.822478 5.779730 2.392606 1.388456 2.781481 0.000000 4.130907 5.046206 5.675916 7.025061 3.650559 6.366685 6.783977 5.311029 6.123860 7.420216 7.834793 5.040289 6.223586 4.524649 6.117395 5.618049 6.121289 4.344948 6.690404 4.413959 6.717105 5.713257 2.391539 2.779378 1.387577 2.402824 0.000000 3.629785 3.828378 5.856445 6.957002 4.140005 7.155762 6.366421 4.863214 5.747355 7.228277 7.203636 4.239875 6.141033 3.621207 6.550984 6.132930 6.769971 4.849982 7.263004 4.964057 7.324290 6.305386 2.764620 2.408204 2.409423 1.388080 1.388968 0.000000 2.744226 4.421913 2.497178 4.000128 5.700279 4.672211 2.187642 1.083662 2.210172 2.682399 3.488369 2.165185 2.806590 2.715387 3.805629 4.509496 4.099769 4.175896 5.865662 5.361941 6.754955 6.552351 4.959399 4.768376 4.963369 4.565782 4.761618 4.560802 0.000000 5.172725 5.177977 3.255272 2.564618 6.033535 6.523333 2.196481 2.218285 1.084804 3.499956 2.645724 2.721385 2.121519 4.035388 4.430848 4.827325 5.540388 4.703084 5.814036 5.604008 6.568454 6.482586 5.672111 5.031909 6.386746 5.206771 6.514155 5.970091 3.104402 0.000000 4.713802 6.284911 4.110772 5.106482 8.656092 5.788303 2.137239 3.094333 3.510927 1.091424 2.717388 4.132043 4.162474 4.758904 5.277262 6.539801 5.398933 6.751736 7.702764 8.074693 8.883527 9.054541 8.056935 7.828527 8.050964 7.583296 7.805253 7.569126 3.139531 4.314722 0.000000 4.693777 6.536739 2.520668 3.917097 7.324158 4.138478 2.183207 2.721811 2.857080 1.088061 3.478061 4.120412 2.930817 4.845613 3.566791 4.889594 3.658238 5.231448 6.037349 6.599278 7.252769 7.500886 6.893357 6.894412 6.898676 6.900975 6.898645 6.901689 2.405210 3.887138 1.754243 0.000000 5.910103 7.224878 3.529848 3.943026 8.430405 5.547616 2.153335 3.449566 3.062684 1.091802 2.818245 4.716289 3.308807 5.676702 4.516106 5.831655 4.937418 6.329762 6.796892 7.645903 8.040028 8.418046 8.091702 7.909578 8.309559 7.953944 8.343439 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0.1841129 0.1348563 0.0929834 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= 761 761 761 761 761 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= 746 RedAO= T EigKep= 1.16D-06 NBF= 746 NBsUse= 745 1.00D-06 EigRej= 5.87D-07 NBFU= 745 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= 762 762 762 762 762 MxSgAt= 47 MxSgA2= 47. 1 7.82962440e-01 6.60531428e-01 -1.24225467e+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 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 1 0.001323395 -0.001017974 -0.014780476 -0.012748571 -0.004742618 0.006046493 -0.010055711 0.003149664 -0.008709147 0.011993331 -0.000050757 0.012748759 0.001935821 -0.011874115 0.004936114 0.000985101 -0.000273401 -0.008284490 -0.000511518 0.007120065 -0.001504674 -0.005061220 -0.005570362 -0.005230846 0.004495853 -0.003651595 0.006861506 0.002388844 0.001429581 -0.003719922 -0.002195068 0.002637665 0.003155934 0.002983682 0.000204723 0.003788566 -0.012036566 0.003463626 0.000690027 0.005195316 0.002423264 0.004287908 0.010776487 -0.001782763 -0.004499826 0.000562301 0.000124992 0.000614765 -0.000042594 0.000874752 0.003282122 -0.004750387 0.002084668 -0.001883876 0.004494019 0.002493545 -0.000000177 0.006719372 0.004011229 -0.000212358 0.004414512 -0.001507204 0.001544539 0.001465516 -0.004401186 0.001805213 -0.007668196 0.002789517 -0.002714395 0.000240611 0.000170393 0.004986021 0.002450130 -0.002325720 -0.003670558 -0.003470206 0.001901385 0.002940425 -0.001577558 -0.000488369 -0.004646468 -0.004612597 0.000983140 -0.001331855 0.001198434 0.000148579 0.000981013 0.001397096 -0.000231488 -0.000443149 -0.001809858 0.001157962 -0.000701866 0.001055189 -0.002390514 0.000112783 0.001315238 0.001242905 0.001455636 -0.000623571 -0.000976387 0.000825971 -0.001380253 0.000700221 -0.001630795 0.001549016 0.001391432 0.000496162 -0.000305263 0.000185556 0.000046558 -0.001820977 0.000263250 0.001232760 0.000480415 0.000063133 0.000542760 0.000585440 0.000795186 -0.000000001 0.001366985 -0.000368882 0.000560271 -0.001360669 -0.000809513 0.000045645 0.001573560 -0.000193694 0.000337066 0.001416464 -0.000111007 0.000688577 -0.000937568 0.000615423 0.000696652 -0.000401065 -0.000137686 -0.001407623 -0.000992717 0.000479374 -0.000337744 0.014780476 0.003984553 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2050.97120148841 -2050.97123365110 -0.000032162697 -2050.97123261678 0.000001034325 -2050.97123436683 -0.000001750056 -2050.97123438220 -0.000000015362 -2050.97123439313 -0.000000010938 -2050.97123439364 -0.000000000510 -2050.97123439384 -0.000000000193 -2050.97123439385 -0.000000000014 -2050.97123439397 -0.000000000123 -2050.97123439395 0.000000000021 -2050.97123439 11 2.043989430917e+03 -1.063838259784e+04 3.633446830716e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414364904 LenY= 1413765054 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) PT447563S Tue Oct 8 21:14:11 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 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 H 0.079296 0.211279 0.135979 -0.240098 -0.059089 -0.323211 0.513477 0.404527 -0.273433 -0.543968 -0.486033 -1.499036 -0.447109 0.344277 0.594639 0.809264 -0.519299 0.067900 -0.538852 -0.568146 -0.083579 -0.159592 0.022956 -0.275406 -0.289745 0.236631 -0.204755 -0.211773 0.204696 0.202827 0.163032 0.158803 0.164479 0.148890 0.164963 0.166700 0.193586 0.240725 0.205534 0.151714 0.164860 0.159836 0.160792 0.162346 0.163546 0.162723 0.162848 -0.00000 -101.57255 -101.57229 -19.19360 -19.17225 -19.13224 -14.33601 -10.32543 -10.29269 -10.28886 -10.24959 -10.24151 -10.23520 -10.21151 -10.20693 -10.20269 -10.20237 -10.20190 -10.18619 -10.18616 -10.18300 -10.18236 -10.18032 -10.17960 -10.17957 -10.17792 -10.17393 -10.16364 -10.16139 -9.48716 -9.48679 -7.25196 -7.25164 -7.24180 -7.24157 -7.24140 -7.24123 -1.13474 -1.08945 -1.04593 -0.93631 -0.92448 -0.89782 -0.88022 -0.86179 -0.84390 -0.81681 -0.77544 -0.77201 -0.75756 -0.75511 -0.74041 -0.72929 -0.69617 -0.67278 -0.64893 -0.63033 -0.61753 -0.60195 -0.59474 -0.58352 -0.56491 -0.55976 -0.54289 -0.51886 -0.51047 -0.50493 -0.49501 -0.49080 -0.48904 -0.48391 -0.47818 -0.46885 -0.45636 -0.44811 -0.44268 -0.44217 -0.43135 -0.42922 -0.42032 -0.41675 -0.41097 -0.40777 -0.40363 -0.39866 -0.39391 -0.38747 -0.38539 -0.38169 -0.37615 -0.37136 -0.36724 -0.36426 -0.36114 -0.35256 -0.35127 -0.34573 -0.33997 -0.33728 -0.33407 -0.33139 -0.32267 -0.30770 -0.29330 -0.27183 -0.26416 -0.26203 -0.24635 -0.23388 -0.04288 -0.03410 -0.02780 -0.02035 -0.01872 -0.01356 -0.00716 -0.00168 0.00257 0.00810 0.01385 0.01701 0.01717 0.01984 0.02812 0.02881 0.03262 0.03470 0.04051 0.04483 0.04702 0.04822 0.05299 0.05536 0.05995 0.06385 0.06696 0.06825 0.07014 0.07457 0.07984 0.08363 0.08587 0.08880 0.09017 0.09429 0.09689 0.09982 0.10290 0.10658 0.10726 0.11017 0.11230 0.11545 0.11997 0.12034 0.12244 0.12666 0.12835 0.13005 0.13334 0.13395 0.13737 0.14218 0.14508 0.14646 0.14964 0.15206 0.15415 0.15455 0.15574 0.15736 0.16283 0.16524 0.16701 0.16937 0.17024 0.17248 0.17884 0.17938 0.18140 0.18412 0.18634 0.19224 0.19331 0.19559 0.19842 0.19952 0.20266 0.20336 0.20752 0.20892 0.21131 0.21281 0.21682 0.21857 0.22101 0.22246 0.22375 0.22609 0.22692 0.22825 0.23071 0.23466 0.23574 0.23644 0.23994 0.24028 0.24326 0.24521 0.24659 0.24884 0.25003 0.25456 0.25760 0.25776 0.26252 0.26415 0.26794 0.26875 0.26937 0.27183 0.27341 0.27416 0.27525 0.27656 0.28107 0.28505 0.28826 0.29053 0.29194 0.29529 0.29928 0.30019 0.30530 0.30846 0.30968 0.31173 0.31587 0.31844 0.32403 0.32699 0.32840 0.33361 0.33404 0.33688 0.33904 0.34330 0.34908 0.34955 0.35480 0.35773 0.36103 0.36204 0.36269 0.37001 0.37240 0.37587 0.37909 0.38117 0.38559 0.39098 0.39521 0.40117 0.40731 0.41124 0.41321 0.42140 0.43014 0.44144 0.44433 0.45216 0.45984 0.46317 0.46850 0.47305 0.48467 0.48981 0.49413 0.49530 0.49952 0.50975 0.51554 0.51917 0.52652 0.53259 0.53361 0.54055 0.54509 0.55244 0.56283 0.56323 0.56815 0.57039 0.57485 0.57843 0.58315 0.58788 0.59348 0.59952 0.60160 0.60540 0.61057 0.61609 0.61993 0.62169 0.63248 0.63692 0.64258 0.64361 0.65125 0.65550 0.65999 0.66389 0.66453 0.66749 0.67105 0.67528 0.67986 0.68416 0.69046 0.69155 0.69250 0.70109 0.70323 0.70597 0.71035 0.71185 0.71599 0.72123 0.72472 0.72513 0.72600 0.73307 0.73943 0.74399 0.74857 0.75197 0.75744 0.76007 0.76259 0.76783 0.77043 0.77474 0.77870 0.77914 0.78878 0.79334 0.79860 0.80420 0.80997 0.81346 0.81518 0.82103 0.82502 0.83098 0.83643 0.83805 0.84455 0.84654 0.85283 0.85602 0.85911 0.86648 0.87313 0.87966 0.88857 0.89353 0.89663 0.90175 0.91245 0.91335 0.91828 0.92476 0.92802 0.93623 0.94250 0.94451 0.94974 0.95987 0.96039 0.96369 0.97435 0.98082 0.98741 0.99126 0.99345 0.99858 1.00770 1.01417 1.01574 1.02503 1.03335 1.03823 1.04456 1.04814 1.05030 1.05884 1.06508 1.06721 1.07815 1.08402 1.09469 1.09917 1.10436 1.10637 1.11165 1.12664 1.13078 1.13875 1.14411 1.15175 1.15851 1.17913 1.18625 1.19384 1.20497 1.20822 1.22279 1.23077 1.25078 1.25246 1.26943 1.28945 1.29919 1.30925 1.31827 1.32746 1.33217 1.34152 1.34782 1.36214 1.36370 1.37082 1.37541 1.39569 1.39859 1.41452 1.42939 1.43708 1.45477 1.46037 1.46732 1.47656 1.48598 1.49172 1.50409 1.50882 1.51343 1.51626 1.52054 1.52529 1.53094 1.53583 1.55057 1.55930 1.56563 1.57162 1.57269 1.57935 1.58411 1.59086 1.59668 1.60517 1.61409 1.62175 1.62530 1.62855 1.63752 1.65136 1.65880 1.66347 1.66479 1.67377 1.67929 1.68133 1.69362 1.69507 1.69783 1.71299 1.72050 1.72186 1.73280 1.73702 1.73831 1.75187 1.75631 1.76210 1.76555 1.77368 1.78570 1.79920 1.80571 1.81460 1.81535 1.82296 1.82498 1.84104 1.85349 1.85722 1.85870 1.86736 1.87993 1.88932 1.90501 1.91721 1.91914 1.92281 1.93080 1.94002 1.94549 1.94635 1.95748 1.96135 1.97530 1.97683 1.98509 1.99129 2.00012 2.00438 2.00900 2.01568 2.02668 2.02977 2.03617 2.04643 2.04963 2.05029 2.05927 2.06858 2.08198 2.08762 2.09764 2.09911 2.10019 2.11107 2.11478 2.12469 2.13724 2.16300 2.18531 2.20063 2.21541 2.21897 2.23480 2.24132 2.25395 2.26048 2.27499 2.28698 2.30914 2.31572 2.33313 2.34028 2.34560 2.34975 2.35696 2.37070 2.39135 2.40045 2.41201 2.41557 2.42019 2.44036 2.45198 2.45851 2.47782 2.48174 2.49061 2.50353 2.51075 2.51482 2.52848 2.53228 2.54959 2.56487 2.57535 2.59871 2.61636 2.62096 2.62922 2.63164 2.64656 2.65303 2.66121 2.66553 2.67170 2.68489 2.69513 2.71429 2.72006 2.72253 2.72711 2.73576 2.74229 2.75126 2.75943 2.76305 2.76820 2.77500 2.78644 2.78872 2.79365 2.79849 2.80639 2.80920 2.81487 2.82462 2.82862 2.83138 2.84329 2.85370 2.86168 2.86845 2.87410 2.88319 2.89338 2.90203 2.90667 2.91855 2.92218 2.92904 2.94502 2.94527 2.95490 2.97088 2.98309 2.99734 3.00261 3.00609 3.02134 3.03959 3.05050 3.06626 3.08135 3.09935 3.10574 3.11003 3.11752 3.12279 3.14791 3.15435 3.16269 3.17314 3.18047 3.18814 3.19142 3.21895 3.22908 3.25403 3.26999 3.27963 3.30994 3.34732 3.36122 3.36874 3.38388 3.39704 3.40470 3.41224 3.45609 3.46874 3.53148 3.54656 3.55647 3.57970 3.59447 3.62196 3.65449 3.65943 3.68905 3.70470 3.71827 3.72567 3.78928 3.80791 3.83095 3.84017 3.85725 3.90189 3.96685 3.97311 3.99697 4.01553 4.02709 4.04198 4.08374 4.10523 4.14763 4.15586 4.16648 4.18120 4.18462 4.23212 4.25233 4.31513 4.33378 4.53777 4.56162 4.63146 4.84349 4.85469 5.12537 5.14724 5.14901 5.24916 5.42409 5.43636 5.65844 5.88415 5.89762 9.79399 9.82129 23.53103 23.60263 23.62717 23.77366 23.79732 23.87175 23.89104 23.94756 23.96108 23.96544 23.97001 23.98365 23.99456 24.01335 24.07179 24.07839 24.09013 24.10063 24.18190 24.18829 24.19673 24.35735 25.93805 25.98364 26.08152 26.14435 26.63352 26.69804 35.87952 49.92720 49.98244 50.02363 215.79166 215.82331 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 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 H 0.156813 0.142973 0.137953 -0.242644 0.004933 -0.318108 0.491920 0.473058 -0.226716 -0.523284 -0.486263 -1.786964 -0.439241 0.507143 0.545533 1.159473 -0.501310 0.875506 -0.426097 -1.439174 -0.301127 -0.340675 -0.570420 -0.006971 -0.148501 0.309119 -0.140186 -0.229969 0.199493 0.201319 0.164485 0.158245 0.164457 0.149807 0.169417 0.169469 0.196758 0.242517 0.199098 0.155360 0.169033 0.165011 0.167325 0.160630 0.156560 0.163509 0.170733 -0.00000 8.05460687e-01 7.92790443e-01 -1.50355735e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0473 2.0151 -3.8217 4.7809 -171.7102 -173.6378 -196.2159 8.5088 4.6424 -8.9381 8.8111 6.8835 -15.6946 8.5088 4.6424 -8.9381 -76.4405 50.7524 -54.3435 47.3793 13.4505 -75.5045 78.6997 -56.4540 14.7028 2.7466 -7931.5826 -6053.5194 -1794.1407 9.7659 241.6919 -3.7559 -193.0101 157.8169 -160.7988 -2307.3924 -1799.6342 -1376.3886 -39.2490 54.2196 159.5147 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -2050.9712344 2.27E-9 3.789E-6 1.5433032,8.7213761,-10.2646793,-6.0078393,6.0558735,5.8351569 C01 [X(C22H19Cl2N1O3)] -0.5875827 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8167,.5813,-2.0832;-4.8236,.4984,.0528;1.722,1.501,-.2077;2.1262,1.6877,2.0023;1.2509,-3.5897,-.0744;3.6075,1.351,-2.9346;-.5586,3.5137,.4365;-1.0504,2.1308,.0579;-.0263,2.286,1.184;.3202,4.2442,-.5601;-1.4493,4.4399,1.2426;-2.4042,1.6602,.3901;1.3637,1.806,1.0657;-3.2175,1.0045,-.4352;3.0647,1.0037,-.3949;3.1945,-.4595,-.0004;3.352,1.2075,-1.8207;2.1295,-1.3274,-.2395;4.3725,-.9145,.5883;2.2471,-2.6606,.1445;4.4829,-2.2602,.939;3.4229,-3.1357,.7265;-.0813,-3.1908,-.1299;-.651,-2.4118,.8766;-.8438,-3.6726,-1.1886;-2.0094,-2.1088,.8083;-2.2047,-3.3717,-1.2387;-2.79,-2.5897,-.244;-.6397,1.7537,-.8698;-.3903,2.1821,2.1988;-.3076,4.8537,-1.2175;.9037,3.5673,-1.1833;1.0104,4.9153,-.0383;-2.0181,3.9158,2.012;-2.157,4.9496,.581;-.8405,5.2026,1.7373;-2.7852,1.8608,1.3851;3.7678,1.6102,.1809;1.2199,-.9655,-.7008;5.1883,-.2268,.7801;5.3938,-2.6252,1.3994;3.4871,-4.1793,1.0107;-.0393,-2.0501,1.6946;-.3685,-4.2756,-1.9534;-2.4588,-1.5005,1.5849;-2.8042,-3.7447,-2.0617;-3.8453,-2.3506,-.291; Gaussian 16 GINC-HAMILTON38 APULGAR Optimization Cypermethrin-zeta CONF17 octanol EM64L-G16RevC.01 135 C1[X(C22H19Cl2NO3)] 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 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8167,.5813,-2.0832;-4.8236,.4984,.0528;1.722,1.501,-.2077;2.1262,1.6877,2.0023;1.2509,-3.5897,-.0744;3.6075,1.351,-2.9346;-.5586,3.5137,.4365;-1.0504,2.1308,.0579;-.0263,2.286,1.184;.3202,4.2442,-.5601;-1.4493,4.4399,1.2426;-2.4042,1.6602,.3901;1.3637,1.806,1.0657;-3.2175,1.0045,-.4352;3.0647,1.0037,-.3949;3.1945,-.4595,-.0004;3.3519,1.2075,-1.8207;2.1295,-1.3274,-.2395;4.3725,-.9145,.5883;2.2471,-2.6606,.1445;4.4829,-2.2602,.939;3.4229,-3.1357,.7265;-.0813,-3.1908,-.1299;-.651,-2.4118,.8766;-.8438,-3.6726,-1.1886;-2.0094,-2.1088,.8083;-2.2047,-3.3717,-1.2387;-2.79,-2.5897,-.244;-.6397,1.7537,-.8698;-.3903,2.1821,2.1988;-.3076,4.8537,-1.2175;.9037,3.5673,-1.1833;1.0104,4.9153,-.0383;-2.0181,3.9158,2.012;-2.157,4.9496,.581;-.8405,5.2026,1.7373;-2.7852,1.8608,1.3851;3.7678,1.6102,.1809;1.2199,-.9655,-.7008;5.1883,-.2268,.7801;5.3938,-2.6252,1.3994;3.4871,-4.1793,1.0107;-.0393,-2.0501,1.6946;-.3685,-4.2756,-1.9534;-2.4588,-1.5005,1.5849;-2.8042,-3.7447,-2.0617;-3.8453,-2.3506,-.291; Optimization Cypermethrin-zeta CONF17 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 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 1 34.9688527 34.9688527 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 1.0078250 3 3 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 1 14.2400000 14.2400000 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 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 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.748 1.7532 1.3576 1.444 1.2135 1.3797 1.3917 1.1519 1.5158 1.5328 1.5163 1.5168 1.53 1.4713 1.0823 1.4753 1.0832 1.0944 1.0895 1.095 1.091 1.0947 1.0942 1.3314 1.0842 1.521 1.4686 1.0927 1.3945 1.3933 1.3924 1.0822 1.395 1.084 1.3953 1.3911 1.084 1.0836 1.3944 1.3908 1.3935 1.0836 1.3946 1.0838 1.3957 1.084 1.3941 1.0844 1.0831 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 116.3843 120.2946 117.605 119.9516 120.3379 115.7126 113.296 122.2746 114.1335 118.8265 114.345 115.5436 123.2813 114.65 122.5898 117.0602 111.1305 109.3035 112.7687 110.3259 108.0389 107.8476 108.4119 112.8065 110.0491 109.8272 108.232 107.8193 107.9617 125.428 118.1252 116.4463 122.4256 113.3892 124.1852 113.7444 124.3016 121.9512 112.1533 105.0655 109.8063 111.6331 110.0225 107.979 119.2793 119.7309 120.9894 118.9576 120.4512 120.5829 119.2184 120.2501 120.5284 122.6888 116.4461 120.8093 120.5565 119.8759 119.5562 119.4433 119.1601 121.3948 121.4957 117.1194 121.2619 118.9711 120.0491 120.9797 119.1827 119.3055 121.5114 120.4817 119.4094 120.1076 120.3353 119.5055 120.1577 119.7637 120.1063 120.1288 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 17 17 15 15 1 1 -1 -2 181.4448 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.042 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 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 47 0.9093 -179.0414 78.0161 -160.5305 -44.6372 -28.4784 154.2233 -51.4099 132.5735 -141.7504 5.579 2.9738 150.3033 4.5957 145.4621 -137.6277 3.2387 91.2845 -28.9043 -150.2874 161.2311 41.0423 -80.3409 -55.7045 -175.8933 62.7235 38.5349 -82.4458 158.8333 -30.4707 -151.4514 89.8277 -175.3272 63.6921 -55.0288 134.9237 -8.8831 -7.1909 -150.9977 135.6661 -44.0697 -152.9188 27.3453 -11.2414 169.0228 -58.2572 121.7932 14.0094 -165.9402 159.6923 -20.2573 -0.0455 -179.3929 179.6943 0.3469 35.4708 -144.7571 -82.1344 97.6377 158.0016 -22.2264 -178.9503 0.0106 1.2806 -179.7585 -179.6416 1.0025 0.1265 -179.2294 -178.9166 -1.7331 2.1239 179.3074 -1.1129 -179.8812 178.2411 -0.5271 178.1256 -2.3507 0.773 -179.7033 0.6703 -178.8425 179.4424 -0.0703 -176.2183 3.8984 -0.3663 179.7504 175.8408 -3.945 -0.1857 -179.9715 0.6653 -179.7627 -179.4525 0.1195 0.4453 -179.9947 -179.7737 -0.2138 -0.4126 179.9927 -179.9816 0.4237 -0.1504 179.4442 -179.7074 -0.1129 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00047 0.00102 0.00150 0.00200 0.00240 0.00456 0.01182 0.01524 0.01691 0.01742 0.01750 0.01762 0.01824 0.01839 0.01852 0.01943 0.01977 0.02106 0.02163 0.02252 0.02291 0.02345 0.02524 0.02540 0.02611 0.02682 0.02786 0.02801 0.02888 0.02974 0.03036 0.03151 0.03664 0.04299 0.04360 0.04539 0.04563 0.04677 0.05381 0.05939 0.06026 0.06308 0.06763 0.07392 0.07810 0.08116 0.09463 0.09745 0.10670 0.10821 0.11089 0.11176 0.11473 0.11711 0.11828 0.11888 0.12104 0.12153 0.12242 0.12382 0.12441 0.12468 0.12769 0.13608 0.14000 0.14780 0.15409 0.15864 0.16586 0.17308 0.17841 0.18095 0.18378 0.18927 0.19190 0.19298 0.19392 0.19484 0.19712 0.20687 0.21676 0.21940 0.22360 0.23289 0.24202 0.25236 0.25659 0.26774 0.28156 0.29290 0.29567 0.29724 0.30309 0.31600 0.31809 0.32356 0.32566 0.32897 0.33017 0.33122 0.33435 0.33649 0.34238 0.34648 0.35481 0.35492 0.35544 0.35649 0.35675 0.35742 0.35795 0.35878 0.35931 0.35950 0.36018 0.36080 0.36306 0.36449 0.38803 0.39609 0.40844 0.42846 0.43089 0.44482 0.46092 0.46251 0.46508 0.46605 0.47884 0.50762 0.51621 0.62014 0.81755 1.25290 1.87512 Angle between quadratic step and forces= 80.22 degrees. 1 2 3 0.00141035 0.00000121 0.00000000 0.00000067 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3.30319 3.31312 2.56548 2.72870 2.29324 2.60725 2.62999 2.17675 2.86447 2.89648 2.86545 2.86639 2.89124 2.78027 2.04527 2.78796 2.04688 2.06808 2.05888 2.06918 2.06160 2.06866 2.06773 2.51602 2.04879 2.87423 2.77527 2.06486 2.63522 2.63305 2.63119 2.04503 2.63608 2.04853 2.63673 2.62889 2.04842 2.04769 2.63504 2.62831 2.63330 2.04766 2.63548 2.04801 2.63742 2.04851 2.63445 2.04916 2.04667 2.03129 2.09954 2.05259 2.09355 2.10029 2.01957 1.97739 2.13409 1.99201 2.07391 1.99570 2.01662 2.15166 2.00102 2.13960 2.04309 1.93959 1.90771 1.96819 1.92555 1.88564 1.88230 1.89214 1.96885 1.92072 1.91685 1.88900 1.88180 1.88429 2.18913 2.06167 2.03237 2.13673 1.97901 2.16744 1.98521 2.16947 2.12845 1.95744 1.83374 1.91648 1.94836 1.92025 1.88459 2.08182 2.08970 2.11166 2.07620 2.10227 2.10457 2.08075 2.09876 2.10362 2.14132 2.03237 2.10852 2.10411 2.09223 2.08665 2.08468 2.07974 2.11874 2.12050 2.04412 2.11642 2.07644 2.09525 2.11149 2.08013 2.08227 2.12077 2.10280 2.08409 2.09627 2.10025 2.08577 2.09715 2.09027 2.09625 2.09664 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|Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000003 0.006555 0.001410 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.048705e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 774 A 746 A 746 1194 774 108 108 2910.0328575486 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 -0.0585171973 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.932094 0.000000 4.996281 6.627095 0.000000 6.507471 7.315379 2.254436 0.000000 6.162638 7.323143 5.114240 5.738439 0.000000 6.525886 8.985278 3.318656 5.165356 6.176180 0.000000 4.477343 5.237316 3.109264 3.604803 7.348105 5.779178 0.000000 3.178810 4.111190 2.855437 3.750717 6.167491 5.591012 1.515810 0.000000 4.622364 5.242993 2.368507 2.379309 6.143222 5.571527 1.532750 1.529978 0.000000 5.057322 6.392635 3.100700 4.045178 7.903970 4.981505 1.516329 2.593652 2.645076 0.000000 5.274310 5.323183 4.560456 4.575632 8.573212 7.249952 1.516827 2.625700 2.582141 2.533621 0.000000 2.729683 2.705009 4.172321 4.808774 6.413771 6.876752 2.616098 1.471256 2.583813 3.873326 3.060259 0.000000 5.374992 6.404546 1.357592 1.213529 5.515978 4.609167 2.647202 2.636089 1.475322 3.110810 3.857699 3.830725 0.000000 1.747974 1.753227 4.969652 5.913026 6.418993 7.276530 3.758477 2.491644 3.801051 4.798672 4.212302 1.331419 4.886994 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0.1841129 0.1348563 0.0929834 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= 746 RedAO= T EigKep= 1.16D-06 NBF= 746 NBsUse= 745 1.00D-06 EigRej= 5.87D-07 NBFU= 745 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= 762 762 762 762 762 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.97123439420 -2050.97123439387 0.000000000332 -2050.97123439 2 2.043989431012e+03 -1.063838259728e+04 3.633446830066e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414364904 LenY= 1413765054 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14497 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 6.88D-14 1.00D-09 XBig12= 3.35D+02 5.44D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 6.88D-14 1.00D-09 XBig12= 5.98D+01 1.04D+00. 141 vectors produced by pass 2 Test12= 6.88D-14 1.00D-09 XBig12= 2.04D+00 8.16D-02. 141 vectors produced by pass 3 Test12= 6.88D-14 1.00D-09 XBig12= 8.96D-03 6.85D-03. 141 vectors produced by pass 4 Test12= 6.88D-14 1.00D-09 XBig12= 2.45D-05 3.43D-04. 133 vectors produced by pass 5 Test12= 6.88D-14 1.00D-09 XBig12= 4.83D-08 1.06D-05. 58 vectors produced by pass 6 Test12= 6.88D-14 1.00D-09 XBig12= 7.19D-11 4.94D-07. 3 vectors produced by pass 7 Test12= 6.88D-14 1.00D-09 XBig12= 9.23D-14 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 899 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 398.85 Bohr**3. 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0.71599 0.72123 0.72472 0.72513 0.72600 0.73307 0.73943 0.74399 0.74857 0.75197 0.75744 0.76007 0.76259 0.76783 0.77043 0.77474 0.77870 0.77914 0.78878 0.79334 0.79860 0.80420 0.80997 0.81346 0.81518 0.82103 0.82502 0.83098 0.83643 0.83805 0.84455 0.84654 0.85283 0.85602 0.85911 0.86648 0.87313 0.87966 0.88857 0.89353 0.89663 0.90175 0.91245 0.91335 0.91828 0.92476 0.92802 0.93623 0.94250 0.94451 0.94974 0.95987 0.96039 0.96369 0.97435 0.98082 0.98741 0.99126 0.99345 0.99858 1.00770 1.01417 1.01574 1.02503 1.03335 1.03823 1.04456 1.04814 1.05030 1.05884 1.06508 1.06721 1.07815 1.08402 1.09469 1.09917 1.10436 1.10637 1.11165 1.12664 1.13078 1.13875 1.14411 1.15175 1.15851 1.17913 1.18625 1.19384 1.20497 1.20822 1.22279 1.23077 1.25078 1.25246 1.26943 1.28945 1.29919 1.30925 1.31827 1.32746 1.33217 1.34152 1.34782 1.36214 1.36370 1.37082 1.37541 1.39569 1.39859 1.41452 1.42939 1.43708 1.45477 1.46037 1.46732 1.47656 1.48598 1.49172 1.50409 1.50882 1.51343 1.51626 1.52054 1.52529 1.53094 1.53583 1.55057 1.55930 1.56563 1.57162 1.57269 1.57935 1.58411 1.59086 1.59668 1.60517 1.61409 1.62175 1.62530 1.62855 1.63752 1.65136 1.65880 1.66347 1.66479 1.67377 1.67929 1.68133 1.69362 1.69507 1.69783 1.71299 1.72050 1.72186 1.73280 1.73702 1.73831 1.75187 1.75631 1.76210 1.76555 1.77368 1.78570 1.79920 1.80571 1.81460 1.81535 1.82296 1.82498 1.84104 1.85349 1.85722 1.85870 1.86736 1.87993 1.88932 1.90501 1.91721 1.91914 1.92281 1.93080 1.94002 1.94549 1.94635 1.95748 1.96135 1.97530 1.97683 1.98509 1.99129 2.00012 2.00438 2.00900 2.01568 2.02668 2.02977 2.03617 2.04643 2.04963 2.05029 2.05927 2.06858 2.08198 2.08762 2.09764 2.09911 2.10019 2.11107 2.11478 2.12469 2.13724 2.16300 2.18531 2.20063 2.21541 2.21897 2.23480 2.24132 2.25395 2.26048 2.27499 2.28698 2.30914 2.31572 2.33313 2.34028 2.34560 2.34975 2.35696 2.37070 2.39135 2.40045 2.41201 2.41557 2.42019 2.44036 2.45198 2.45851 2.47782 2.48174 2.49061 2.50353 2.51075 2.51482 2.52848 2.53228 2.54959 2.56487 2.57535 2.59871 2.61636 2.62096 2.62922 2.63164 2.64656 2.65303 2.66121 2.66553 2.67170 2.68489 2.69513 2.71429 2.72006 2.72253 2.72711 2.73576 2.74229 2.75126 2.75943 2.76305 2.76820 2.77500 2.78644 2.78872 2.79365 2.79849 2.80639 2.80920 2.81487 2.82462 2.82862 2.83138 2.84329 2.85370 2.86168 2.86845 2.87410 2.88319 2.89338 2.90203 2.90667 2.91855 2.92218 2.92904 2.94502 2.94527 2.95490 2.97088 2.98309 2.99734 3.00261 3.00609 3.02134 3.03959 3.05050 3.06626 3.08135 3.09935 3.10574 3.11003 3.11752 3.12279 3.14791 3.15435 3.16269 3.17314 3.18047 3.18814 3.19142 3.21895 3.22908 3.25403 3.26999 3.27963 3.30994 3.34732 3.36122 3.36874 3.38388 3.39704 3.40470 3.41224 3.45609 3.46874 3.53148 3.54656 3.55647 3.57970 3.59447 3.62196 3.65449 3.65943 3.68905 3.70470 3.71827 3.72567 3.78928 3.80791 3.83095 3.84017 3.85725 3.90189 3.96685 3.97311 3.99697 4.01553 4.02709 4.04198 4.08374 4.10523 4.14763 4.15586 4.16648 4.18120 4.18462 4.23212 4.25233 4.31513 4.33378 4.53777 4.56162 4.63146 4.84349 4.85469 5.12537 5.14724 5.14901 5.24916 5.42409 5.43636 5.65844 5.88415 5.89762 9.79399 9.82129 23.53103 23.60263 23.62717 23.77366 23.79732 23.87175 23.89104 23.94756 23.96108 23.96544 23.97001 23.98365 23.99456 24.01335 24.07179 24.07839 24.09013 24.10063 24.18190 24.18829 24.19673 24.35735 25.93805 25.98364 26.08152 26.14435 26.63352 26.69804 35.87952 49.92720 49.98244 50.02363 215.79166 215.82331 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 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 H 0.156813 0.142973 0.137953 -0.242644 0.004933 -0.318108 0.491919 0.473058 -0.226716 -0.523284 -0.486263 -1.786964 -0.439241 0.507143 0.545533 1.159473 -0.501310 0.875506 -0.426097 -1.439174 -0.301127 -0.340675 -0.570420 -0.006971 -0.148501 0.309119 -0.140186 -0.229969 0.199493 0.201319 0.164485 0.158245 0.164457 0.149807 0.169417 0.169469 0.196758 0.242517 0.199098 0.155360 0.169033 0.165011 0.167325 0.160630 0.156560 0.163509 0.170733 -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 Cl Cl 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 0.156813 0.142973 0.137953 -0.242644 0.004933 -0.318108 0.491919 0.672551 -0.025397 -0.036097 0.002430 -1.590206 -0.439241 0.507143 0.788050 1.159473 -0.501310 1.074604 -0.270736 -1.439174 -0.132094 -0.175664 -0.570420 0.160353 0.012128 0.465680 0.023323 -0.059236 -0.00000 8.05460627e-01 7.92790486e-01 -1.50355732e+00 4.47804544e+02 -4.22259449e+01 3.98836478e+02 1.55908141e+01 -2.44892743e+01 3.49900411e+02 -12.1904 -7.2863 -0.0019 -0.0012 0.0008 8.0612 14.1157 15.3658 23.0723 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 12.1302 14.2199 22.8342 36.1100 41.1941 45.8332 53.9121 65.7790 72.9907 80.2633 85.7766 106.1528 125.0633 150.1806 175.6053 184.5191 206.7502 213.8915 219.3509 229.9526 242.8714 272.4121 299.3843 311.0369 312.1505 329.5729 347.9602 378.7938 393.2681 411.1892 421.8915 425.1501 435.7940 465.9808 473.3348 492.7125 496.8721 537.4623 566.9307 582.0483 593.9060 625.9086 632.6484 648.0400 655.2695 658.8242 704.8014 708.8018 720.4653 753.3946 765.8569 791.3012 800.4091 823.6810 843.3770 850.6186 858.4171 894.4621 900.4462 911.0941 926.9169 929.0026 954.0214 969.6138 979.0039 988.7743 994.9554 995.8647 1003.4556 1010.1664 1013.8770 1015.6352 1019.6986 1039.8435 1043.2468 1074.1170 1099.5358 1107.1618 1108.7045 1127.0914 1153.1354 1164.7387 1180.4822 1187.4475 1188.4066 1218.8829 1242.2246 1253.3493 1263.7216 1286.7706 1303.9979 1315.3332 1321.6522 1332.8233 1347.0172 1350.2741 1360.6323 1368.6302 1412.4810 1422.0985 1445.7862 1470.4576 1473.7031 1479.8557 1481.9650 1492.9064 1498.1822 1511.8809 1517.7919 1623.0879 1627.4800 1638.1019 1639.4463 1674.9686 1723.3685 2357.5817 3022.0688 3025.9539 3077.6931 3082.6075 3082.8252 3104.5490 3127.9510 3171.2786 3175.1321 3175.6551 3176.4309 3177.4086 3186.1973 3187.1770 3189.5702 3192.3933 3198.0595 3200.0505 3201.5894 8.1355 6.4784 6.7655 5.8477 7.4415 4.5053 9.2734 7.0314 9.0204 6.2582 8.6841 6.0081 4.0638 3.4996 4.0478 1.3034 2.3281 5.9207 3.8439 2.0170 4.7385 5.1160 4.0518 6.7397 4.0409 5.6095 9.6586 4.2772 3.2800 4.2029 3.7204 3.8168 5.2659 4.8948 3.8426 3.4520 3.9537 3.9843 6.0484 7.5108 5.6241 5.8729 6.1628 5.7122 4.5873 6.1457 2.2056 1.9270 4.9400 3.1829 5.2995 2.1375 1.6704 6.0736 1.2763 4.5476 5.0931 1.5321 1.6083 1.4904 1.8860 2.5462 2.7785 4.8201 1.4755 1.3627 1.5452 1.3915 1.8965 1.3166 5.7320 5.0254 2.4266 3.1775 2.0719 1.4329 1.5012 1.6656 1.6416 2.0770 2.8862 1.8452 1.1240 1.1566 1.1702 3.2553 2.5044 3.3264 2.6073 2.0902 1.8548 1.3226 2.4996 1.5995 1.8538 1.6631 1.9995 1.4678 1.3281 1.2448 1.8935 2.6726 1.0516 1.0515 2.3049 1.0479 1.1658 2.2823 2.3497 5.8038 6.0055 5.8624 6.4434 7.2408 11.7954 12.6741 1.0380 1.0384 1.1019 1.1018 1.0840 1.1014 1.0982 1.0869 1.0910 1.0880 1.0892 1.0890 1.0865 1.0924 1.0921 1.0951 1.0970 1.0980 1.0916 0.0007 0.0008 0.0021 0.0045 0.0074 0.0056 0.0159 0.0179 0.0283 0.0238 0.0376 0.0399 0.0374 0.0465 0.0735 0.0261 0.0586 0.1596 0.1090 0.0628 0.1647 0.2237 0.2140 0.3842 0.2320 0.3590 0.6890 0.3616 0.2989 0.4187 0.3902 0.4065 0.5892 0.6262 0.5072 0.4938 0.5751 0.6781 1.1454 1.4992 1.1688 1.3556 1.4533 1.4134 1.1605 1.5717 0.6455 0.5704 1.5108 1.0644 1.8314 0.7886 0.6305 2.4278 0.5349 1.9387 2.2112 0.7222 0.7683 0.7289 0.9547 1.2947 1.4900 2.6700 0.8332 0.7849 0.9013 0.8131 1.1251 0.7916 3.4716 3.0542 1.4866 2.0243 1.3286 0.9741 1.0693 1.2029 1.1889 1.5545 2.2612 1.4749 0.9229 0.9609 0.9737 2.8495 2.2770 3.0787 2.4532 2.0391 1.8583 1.3482 2.5725 1.6741 1.9817 1.7865 2.1810 1.6199 1.5612 1.4833 2.3319 3.4048 1.3456 1.3568 2.9825 1.3760 1.5418 3.0736 3.1892 9.0084 9.3720 9.2685 10.2037 11.9688 20.6404 41.5052 5.5857 5.6019 6.1495 6.1685 6.0700 6.2542 6.3306 6.4402 6.4802 6.4648 6.4750 6.4778 6.4984 6.5377 6.5460 6.5755 6.6104 6.6249 6.5925 0.0323 0.7197 0.4741 1.9374 1.8566 0.1823 2.1807 1.8158 2.7536 0.0193 6.4074 5.7337 1.0798 4.8239 0.3786 1.3629 1.4154 2.0480 1.3678 0.4973 1.0928 10.3981 1.7566 7.5307 2.3813 3.5965 2.5719 4.1883 1.4604 3.1364 5.8388 7.2329 11.1792 2.0727 25.9456 30.4984 17.9158 16.1872 16.2807 1.6350 2.3534 5.7766 18.3254 20.0572 3.7534 7.2050 73.9280 42.7914 5.5173 24.7927 26.3563 121.1635 38.8770 65.4863 2.9270 72.4456 73.0583 45.8877 70.6624 13.5634 41.9014 35.3064 18.4799 38.1205 23.1063 0.0881 15.9319 6.7961 72.5742 2.0166 4.0855 1.5738 5.1396 210.8890 19.3209 82.8744 21.3275 12.6650 2.5125 187.8134 41.6152 36.6508 10.7025 35.9203 17.4001 204.4983 168.1123 461.7802 426.9648 55.0949 28.4975 36.1868 6.6043 17.8047 2.1540 4.1266 45.9926 20.8727 15.6555 5.2666 31.4282 63.5887 1.1251 8.6648 14.6728 13.5427 1.0641 233.8717 26.6421 194.2050 20.4530 49.9940 1.1577 25.4424 741.8574 22.8221 22.3798 69.1056 15.6796 54.9433 8.1774 35.1388 17.1940 5.5744 0.1249 3.1700 9.3095 6.1342 3.0212 8.9058 9.2639 9.5496 6.5870 6.5206 1.9301 0.23 0.12 0.02 0.01 -0.01 -0.12 -0.01 -0.03 0.03 -0.03 0.06 0.06 -0.06 -0.01 -0.14 0.00 -0.18 0.06 -0.00 -0.04 0.02 -0.02 -0.05 -0.02 -0.03 -0.01 0.02 0.03 -0.06 0.04 -0.00 -0.05 0.01 -0.04 -0.05 -0.06 -0.03 0.01 0.04 0.06 0.02 -0.05 -0.01 -0.04 0.04 -0.02 -0.01 -0.02 -0.01 -0.12 0.05 -0.04 -0.03 -0.04 -0.00 0.03 -0.07 -0.04 -0.00 -0.11 -0.01 0.05 -0.13 -0.03 0.04 -0.15 -0.06 -0.00 -0.01 0.01 -0.05 0.01 -0.12 0.08 0.09 0.01 -0.02 0.13 -0.11 0.11 0.22 -0.05 0.06 0.24 0.00 -0.06 -0.01 -0.05 0.01 0.01 0.04 -0.09 0.04 0.03 -0.06 0.04 0.04 -0.04 0.07 -0.02 -0.04 0.00 0.01 -0.07 0.00 0.01 -0.04 0.03 -0.14 -0.10 -0.11 -0.01 -0.01 0.09 -0.06 -0.05 -0.01 0.01 0.04 -0.05 0.01 0.08 -0.17 -0.03 0.06 -0.20 0.05 -0.12 -0.07 -0.17 0.12 0.08 0.06 -0.07 0.14 -0.16 0.18 0.30 -0.05 0.08 0.33 0.09 0.03 0.07 0.10 0.02 0.08 -0.00 -0.06 -0.03 0.03 -0.09 -0.05 -0.03 -0.01 -0.15 -0.01 0.10 -0.05 -0.00 -0.06 0.01 0.01 -0.06 0.01 0.02 -0.07 -0.00 -0.03 -0.07 0.00 0.01 -0.05 0.03 0.03 -0.05 0.03 0.02 -0.08 -0.03 0.07 -0.00 0.05 0.00 -0.01 -0.04 -0.04 -0.02 0.01 -0.00 0.05 -0.05 -0.01 -0.01 -0.09 -0.10 -0.02 0.18 -0.06 -0.01 -0.04 -0.14 -0.02 0.23 -0.12 -0.01 0.12 -0.03 0.03 -0.12 -0.04 -0.01 -0.15 -0.02 0.12 -0.05 -0.03 0.04 -0.12 -0.01 0.17 -0.02 -0.02 0.13 -0.06 0.00 -0.07 0.00 0.04 -0.07 0.00 -0.04 -0.05 0.01 -0.03 -0.08 -0.00 -0.04 -0.08 -0.00 0.03 -0.04 0.04 -0.01 -0.04 0.05 0.01 -0.05 0.03 0.02 -0.06 0.02 0.02 -0.02 -0.08 0.04 -0.00 -0.21 -0.13 -0.02 0.26 -0.20 -0.02 0.35 -0.15 -0.01 0.16 -0.06 -0.08 -0.20 -0.01 0.15 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Gaussian 16 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Cl2NO3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Cypermethrin-zeta CONF17 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 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 1 34.9688527 34.9688527 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 1.0078250 3 3 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 1 14.2400000 14.2400000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 774 A 746 A 746 1194 774 108 108 2910.0328575486 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 -0.0585171973 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.932094 0.000000 4.996281 6.627095 0.000000 6.507471 7.315379 2.254436 0.000000 6.162638 7.323143 5.114240 5.738439 0.000000 6.525886 8.985278 3.318656 5.165356 6.176180 0.000000 4.477343 5.237316 3.109264 3.604803 7.348105 5.779178 0.000000 3.178810 4.111190 2.855437 3.750717 6.167491 5.591012 1.515810 0.000000 4.622364 5.242993 2.368507 2.379309 6.143222 5.571527 1.532750 1.529978 0.000000 5.057322 6.392635 3.100700 4.045178 7.903970 4.981505 1.516329 2.593652 2.645076 0.000000 5.274310 5.323183 4.560456 4.575632 8.573212 7.249952 1.516827 2.625700 2.582141 2.533621 0.000000 2.729683 2.705009 4.172321 4.808774 6.413771 6.876752 2.616098 1.471256 2.583813 3.873326 3.060259 0.000000 5.374992 6.404546 1.357592 1.213529 5.515978 4.609167 2.647202 2.636089 1.475322 3.110810 3.857699 3.830725 0.000000 1.747974 1.753227 4.969652 5.913026 6.418993 7.276530 3.758477 2.491644 3.801051 4.798672 4.212302 1.331419 4.886994 0.000000 6.133391 7.917090 1.443967 2.663680 4.948913 2.620202 4.485528 4.290584 3.700200 4.249744 5.904654 5.563748 2.381258 6.282301 0.000000 6.446339 8.075275 2.460641 3.124461 3.685287 3.472500 5.483009 4.973134 4.394790 5.540721 6.863948 5.999194 3.101722 6.591361 1.520977 0.000000 6.205858 8.417375 2.311763 4.043257 5.520641 1.151886 5.070113 4.874626 4.647967 4.472333 6.548556 6.182650 3.555607 6.717020 1.468608 2.473288 0.000000 5.613127 7.194768 2.857811 3.757161 2.432543 4.077030 5.578514 4.707386 4.441926 5.866802 6.947378 5.465906 3.479658 5.836661 2.516468 1.394496 3.228065 0.000000 7.814031 9.319442 3.673386 3.717085 4.164190 4.257816 6.629404 6.242079 5.472502 6.659784 7.936737 7.252033 4.084377 7.895510 2.521266 1.393349 3.368660 2.426290 0.000000 6.412061 7.744857 4.209401 4.730104 1.379697 5.236832 6.788249 5.817121 5.542424 7.203205 8.080013 6.353259 4.645385 6.605384 3.792935 2.400720 4.477151 1.392367 2.786268 0.000000 8.395915 9.747090 4.804570 4.719084 3.638760 5.367675 7.681623 7.118580 6.407865 7.866515 8.953981 7.943660 5.126286 8.476004 3.800445 2.405175 4.573812 2.792367 1.394953 2.406335 0.000000 7.787310 9.036840 5.026370 5.154933 2.359048 5.793781 7.755698 6.942097 6.442108 8.108280 9.021818 7.554290 5.364219 7.911066 4.303471 2.782501 5.035498 2.423971 2.419571 1.395296 1.391147 0.000000 5.052396 6.011080 5.027029 5.763547 1.391731 6.488560 6.745320 5.412376 5.632463 7.458255 7.872865 5.403499 5.337120 5.246841 5.249817 4.267002 5.830168 2.893393 5.053075 2.403689 4.779149 3.607700 0.000000 4.733856 5.153510 4.702876 5.077948 2.430841 6.842409 5.942572 4.633038 4.749121 6.878215 6.907719 4.459946 4.678047 4.469775 5.204615 4.400918 6.033072 3.186306 5.249811 2.999475 5.136480 4.140375 1.394404 0.000000 4.773709 5.897186 5.857624 6.909054 2.374048 6.935353 7.373296 5.939338 6.465465 8.026560 8.490516 5.776243 6.322130 5.298743 6.146002 5.295618 6.466787 3.904005 6.162346 3.514947 5.907240 4.707493 1.390844 2.427285 0.000000 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0.000000 4.232873 3.454744 5.449999 5.600130 4.569457 8.084414 5.483846 4.183555 4.518394 6.732494 6.035290 3.379426 5.080764 3.306311 6.379623 5.962951 7.259233 4.940757 6.928494 5.056337 7.012954 6.164800 3.383802 2.144856 3.875334 1.084023 3.396832 2.154256 4.463711 4.268163 7.270283 6.682227 7.472183 5.450989 6.534789 6.897421 3.383017 7.100646 4.363941 7.794083 7.934950 6.546711 2.483588 4.958840 0.000000 4.326126 5.152983 7.172259 8.386621 4.518509 8.236359 7.998040 6.487694 7.390568 8.708594 8.929778 5.948434 7.613254 5.036945 7.730996 7.143208 7.904456 5.788344 8.157052 5.617625 8.019318 6.849893 3.384210 3.878975 2.147208 3.397737 1.084371 2.153663 6.028120 7.688003 8.993205 8.245304 9.676830 8.711833 9.110109 9.916816 6.580433 8.769020 5.076389 9.183142 8.968812 7.014868 4.962470 2.495222 4.295723 0.000000 3.586966 3.031865 6.770284 7.564749 5.249110 8.731228 6.761794 5.293030 6.185321 7.804838 7.362255 4.315885 6.800805 3.416340 7.681729 7.295122 8.173124 6.061967 8.388546 6.115780 8.418985 7.380881 3.859981 3.401545 3.400286 2.153438 2.152263 1.083051 5.239837 6.219408 8.079301 7.640038 8.742703 6.921706 7.543463 8.378175 4.654969 8.594765 5.267148 9.341417 9.396472 7.668245 4.303304 4.307807 2.482708 2.482492 0.000000 C22H19Cl2NO3 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 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9252,-.6035,1.8163;4.6875,-1.1981,-.4505;-1.0996,1.9417,.3045;-1.5106,2.4232,-1.8592;-2.409,-2.981,-.1513;-2.8022,2.2313,3.1384;1.7028,3.1049,-.3746;1.7064,1.6124,-.1096;.7499,2.1916,-1.1538;1.1718,4.0114,.7188;2.8213,3.733,-1.1841;2.801,.7375,-.558;-.7139,2.2038,-.9705;3.3751,-.2164,.1722;-2.5219,1.9163,.5524;-3.1626,.6187,.0843;-2.6598,2.0956,2.0034;-2.4505,-.5745,.2015;-4.4496,.6367,-.4494;-3.0347,-1.7552,-.2494;-5.0298,-.5607,-.8684;-4.3261,-1.7573,-.7778;-1.0197,-3.0629,-.1624;-.2616,-2.4486,-1.1584;-.4235,-3.8544,.8136;1.1199,-2.6304,-1.164;.9588,-4.0377,.7897;1.7331,-3.4267,-.1955;1.232,1.327,.8204;1.0118,2.0485,-2.1951;1.9984,4.3195,1.3665;.4191,3.5268,1.3398;.7317,4.9147,.2836;3.1419,3.1077,-2.0186;3.6888,3.9202,-.5433;2.4901,4.6925,-1.5925;3.1842,.8727,-1.5631;-2.9987,2.7677,.0605;-1.4529,-.579,.6208;-4.9875,1.5729,-.5465;-6.0297,-.5587,-1.2869;-4.7566,-2.6923,-1.1163;-.747,-1.8393,-1.9116;-1.0432,-4.3173,1.5727;1.7166,-2.1529,-1.9328;1.4291,-4.6538,1.548;2.8073,-3.5639,-.2056; 0.1841129 0.1348563 0.0929834 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= 746 RedAO= T EigKep= 1.16D-06 NBF= 746 NBsUse= 745 1.00D-06 EigRej= 5.87D-07 NBFU= 745 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= 762 762 762 762 762 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.97123439388 -2050.97123439376 0.000000000116 -2050.97123439 2 2.043989430983e+03 -1.063838259709e+04 3.633446829904e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414364904 LenY= 1413765054 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.69783 1.71299 1.72050 1.72186 1.73280 1.73702 1.73831 1.75187 1.75631 1.76210 1.76555 1.77368 1.78570 1.79920 1.80571 1.81460 1.81535 1.82296 1.82498 1.84104 1.85349 1.85722 1.85870 1.86736 1.87993 1.88932 1.90501 1.91721 1.91914 1.92281 1.93080 1.94002 1.94549 1.94635 1.95748 1.96135 1.97530 1.97683 1.98509 1.99129 2.00012 2.00438 2.00900 2.01568 2.02668 2.02977 2.03617 2.04643 2.04963 2.05029 2.05927 2.06858 2.08198 2.08762 2.09764 2.09911 2.10019 2.11107 2.11478 2.12469 2.13724 2.16300 2.18531 2.20063 2.21541 2.21897 2.23480 2.24132 2.25395 2.26048 2.27499 2.28698 2.30914 2.31572 2.33313 2.34028 2.34560 2.34975 2.35696 2.37070 2.39135 2.40045 2.41201 2.41557 2.42019 2.44036 2.45198 2.45851 2.47782 2.48174 2.49061 2.50353 2.51075 2.51482 2.52848 2.53228 2.54959 2.56487 2.57535 2.59871 2.61636 2.62096 2.62922 2.63164 2.64656 2.65303 2.66121 2.66553 2.67170 2.68489 2.69513 2.71429 2.72006 2.72253 2.72711 2.73576 2.74229 2.75126 2.75943 2.76305 2.76820 2.77500 2.78644 2.78872 2.79365 2.79849 2.80639 2.80920 2.81487 2.82462 2.82862 2.83138 2.84329 2.85370 2.86168 2.86845 2.87410 2.88319 2.89338 2.90203 2.90667 2.91855 2.92218 2.92904 2.94502 2.94527 2.95490 2.97088 2.98309 2.99734 3.00261 3.00609 3.02134 3.03959 3.05050 3.06626 3.08135 3.09935 3.10574 3.11003 3.11752 3.12279 3.14791 3.15435 3.16269 3.17314 3.18047 3.18814 3.19142 3.21895 3.22908 3.25403 3.26999 3.27963 3.30994 3.34732 3.36122 3.36874 3.38388 3.39704 3.40470 3.41224 3.45609 3.46874 3.53148 3.54656 3.55647 3.57970 3.59447 3.62196 3.65449 3.65943 3.68905 3.70470 3.71827 3.72567 3.78928 3.80791 3.83095 3.84017 3.85725 3.90189 3.96685 3.97311 3.99697 4.01553 4.02709 4.04198 4.08374 4.10523 4.14763 4.15586 4.16648 4.18120 4.18462 4.23212 4.25233 4.31513 4.33378 4.53777 4.56162 4.63146 4.84349 4.85469 5.12537 5.14724 5.14901 5.24916 5.42409 5.43636 5.65844 5.88415 5.89762 9.79399 9.82129 23.53103 23.60263 23.62717 23.77366 23.79732 23.87175 23.89104 23.94756 23.96108 23.96544 23.97001 23.98365 23.99456 24.01335 24.07179 24.07839 24.09013 24.10063 24.18190 24.18829 24.19673 24.35735 25.93805 25.98364 26.08152 26.14435 26.63352 26.69804 35.87952 49.92720 49.98244 50.02363 215.79166 215.82331 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 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 H 0.156813 0.142973 0.137953 -0.242644 0.004933 -0.318108 0.491919 0.473058 -0.226716 -0.523284 -0.486263 -1.786964 -0.439241 0.507143 0.545533 1.159473 -0.501310 0.875506 -0.426097 -1.439174 -0.301127 -0.340675 -0.570420 -0.006971 -0.148501 0.309119 -0.140186 -0.229969 0.199493 0.201319 0.164485 0.158245 0.164457 0.149807 0.169417 0.169469 0.196758 0.242517 0.199098 0.155360 0.169033 0.165011 0.167325 0.160630 0.156560 0.163509 0.170733 -0.00000 2.0473 2.0151 -3.8217 4.7809 -171.7102 -173.6378 -196.2159 8.5088 4.6424 -8.9381 8.8111 6.8835 -15.6946 8.5088 4.6424 -8.9381 -76.4405 50.7524 -54.3435 47.3793 13.4505 -75.5045 78.6997 -56.4540 14.7028 2.7466 -7931.5826 -6053.5194 -1794.1407 9.7659 241.6918 -3.7559 -193.0101 157.8169 -160.7988 -2307.3924 -1799.6342 -1376.3886 -39.2490 54.2196 159.5147 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON38 APULGAR 2024-10-09T00:00:00.000 0 Wavefunction Cypermethrin-zeta CONF17 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2050.9712344 RMSD=2.248e-10 Dipole=-0.5875826,0.9334589,1.5236041 Quadrupole=1.5433035,8.7213759,-10.2646794,-6.0078395,6.055873,5.8351572 PG=C01 [X(C22H19Cl2N1O3)] 0 -2.8166543582 0.581347381 -2.0831780335 0 -4.8235888938 0.4984163134 0.0528261868 0 1.7220425809 1.5010149034 -0.2077414993 0 2.1262325588 1.6876640478 2.0022978135 0 1.2508915448 -3.5897296594 -0.0743754384 0 3.607510188 1.350962099 -2.9346399446 0 -0.5586090309 3.5137445894 0.4365199913 0 -1.0503760177 2.1308138921 0.0579079434 0 -0.0263045603 2.2860261659 1.1839710336 0 0.320249733 4.2442159899 -0.5601105359 0 -1.4493141574 4.4398748595 1.2425533241 0 -2.4041551183 1.6601604374 0.3901142868 0 1.363705834 1.8059640614 1.0657019341 0 -3.2175052202 1.0044713003 -0.4352405992 0 3.064666208 1.0036575961 -0.3949234656 0 3.1944912148 -0.4595086956 -0.0003828061 0 3.3519501787 1.2075111922 -1.8206590834 0 2.1295090858 -1.3274203602 -0.2394682092 0 4.3725405249 -0.9145420609 0.5883155051 0 2.2471129518 -2.660633698 0.1444552869 0 4.4828931993 -2.260168124 0.9390380844 0 3.4228730656 -3.1356577756 0.7265140252 0 -0.0812789259 -3.1907846021 -0.1298619845 0 -0.6509693809 -2.4117898073 0.8766076478 0 -0.8438219964 -3.6725798377 -1.1885628291 0 -2.0094040587 -2.1088372933 0.8083266608 0 -2.2046913009 -3.3717014923 -1.2386605087 0 -2.7899820966 -2.5897024592 -0.2439736971 0 -0.6397332826 1.7537267654 -0.8697620978 0 -0.3902952837 2.1820708672 2.1988311671 0 -0.3075548692 4.8536610062 -1.2174610626 0 0.9037171048 3.5672696393 -1.1832808383 0 1.0103890044 4.9153273769 -0.0383202134 0 -2.0180760425 3.9157999331 2.0119900685 0 -2.1570288625 4.9496300977 0.5810161022 0 -0.8404962912 5.2026203119 1.7373461497 0 -2.785166622 1.8607751246 1.3851113633 0 3.7678313853 1.6102235806 0.1809090101 0 1.219944631 -0.9654685262 -0.7007780363 0 5.1882542189 -0.2268230171 0.7801026894 0 5.3938323692 -2.625223371 1.3994028072 0 3.4870819813 -4.1793406893 1.0107147069 0 -0.0392715878 -2.0500627696 1.6946033442 0 -0.3684944187 -4.2756203479 -1.9533750108 0 -2.4588153551 -1.5005306524 1.5849204142 0 -2.8041741079 -3.7447071112 -2.0616715782 0 -3.8452632589 -2.3505978556 -0.2909764552 Gaussian 16 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Cl2NO3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8167,.5813,-2.0832;-4.8236,.4984,.0528;1.722,1.501,-.2077;2.1262,1.6877,2.0023;1.2509,-3.5897,-.0744;3.6075,1.351,-2.9346;-.5586,3.5137,.4365;-1.0504,2.1308,.0579;-.0263,2.286,1.184;.3202,4.2442,-.5601;-1.4493,4.4399,1.2426;-2.4042,1.6602,.3901;1.3637,1.806,1.0657;-3.2175,1.0045,-.4352;3.0647,1.0037,-.3949;3.1945,-.4595,-.0004;3.3519,1.2075,-1.8207;2.1295,-1.3274,-.2395;4.3725,-.9145,.5883;2.2471,-2.6606,.1445;4.4829,-2.2602,.939;3.4229,-3.1357,.7265;-.0813,-3.1908,-.1299;-.651,-2.4118,.8766;-.8438,-3.6726,-1.1886;-2.0094,-2.1088,.8083;-2.2047,-3.3717,-1.2387;-2.79,-2.5897,-.244;-.6397,1.7537,-.8698;-.3903,2.1821,2.1988;-.3076,4.8537,-1.2175;.9037,3.5673,-1.1833;1.0104,4.9153,-.0383;-2.0181,3.9158,2.012;-2.157,4.9496,.581;-.8405,5.2026,1.7373;-2.7852,1.8608,1.3851;3.7678,1.6102,.1809;1.2199,-.9655,-.7008;5.1883,-.2268,.7801;5.3938,-2.6252,1.3994;3.4871,-4.1793,1.0107;-.0393,-2.0501,1.6946;-.3685,-4.2756,-1.9534;-2.4588,-1.5005,1.5849;-2.8042,-3.7447,-2.0617;-3.8453,-2.3506,-.291; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Cypermethrin-zeta CONF17 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 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 1 34.9688527 34.9688527 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 1.0078250 3 3 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 1 14.2400000 14.2400000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 774 A 746 A 746 1194 774 108 108 2910.0328575486 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 -0.0585171973 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.932094 0.000000 4.996281 6.627095 0.000000 6.507471 7.315379 2.254436 0.000000 6.162638 7.323143 5.114240 5.738439 0.000000 6.525886 8.985278 3.318656 5.165356 6.176180 0.000000 4.477343 5.237316 3.109264 3.604803 7.348105 5.779178 0.000000 3.178810 4.111190 2.855437 3.750717 6.167491 5.591012 1.515810 0.000000 4.622364 5.242993 2.368507 2.379309 6.143222 5.571527 1.532750 1.529978 0.000000 5.057322 6.392635 3.100700 4.045178 7.903970 4.981505 1.516329 2.593652 2.645076 0.000000 5.274310 5.323183 4.560456 4.575632 8.573212 7.249952 1.516827 2.625700 2.582141 2.533621 0.000000 2.729683 2.705009 4.172321 4.808774 6.413771 6.876752 2.616098 1.471256 2.583813 3.873326 3.060259 0.000000 5.374992 6.404546 1.357592 1.213529 5.515978 4.609167 2.647202 2.636089 1.475322 3.110810 3.857699 3.830725 0.000000 1.747974 1.753227 4.969652 5.913026 6.418993 7.276530 3.758477 2.491644 3.801051 4.798672 4.212302 1.331419 4.886994 0.000000 6.133391 7.917090 1.443967 2.663680 4.948913 2.620202 4.485528 4.290584 3.700200 4.249744 5.904654 5.563748 2.381258 6.282301 0.000000 6.446339 8.075275 2.460641 3.124461 3.685287 3.472500 5.483009 4.973134 4.394790 5.540721 6.863948 5.999194 3.101722 6.591361 1.520977 0.000000 6.205858 8.417375 2.311763 4.043257 5.520641 1.151886 5.070113 4.874626 4.647967 4.472333 6.548556 6.182650 3.555607 6.717020 1.468608 2.473288 0.000000 5.613127 7.194768 2.857811 3.757161 2.432543 4.077030 5.578514 4.707386 4.441926 5.866802 6.947378 5.465906 3.479658 5.836661 2.516468 1.394496 3.228065 0.000000 7.814031 9.319442 3.673386 3.717085 4.164190 4.257816 6.629404 6.242079 5.472502 6.659784 7.936737 7.252033 4.084377 7.895510 2.521266 1.393349 3.368660 2.426290 0.000000 6.412061 7.744857 4.209401 4.730104 1.379697 5.236832 6.788249 5.817121 5.542424 7.203205 8.080013 6.353259 4.645385 6.605384 3.792935 2.400720 4.477151 1.392367 2.786268 0.000000 8.395915 9.747090 4.804570 4.719084 3.638760 5.367675 7.681623 7.118580 6.407865 7.866515 8.953981 7.943660 5.126286 8.476004 3.800445 2.405175 4.573812 2.792367 1.394953 2.406335 0.000000 7.787310 9.036840 5.026370 5.154933 2.359048 5.793781 7.755698 6.942097 6.442108 8.108280 9.021818 7.554290 5.364219 7.911066 4.303471 2.782501 5.035498 2.423971 2.419571 1.395296 1.391147 0.000000 5.052396 6.011080 5.027029 5.763547 1.391731 6.488560 6.745320 5.412376 5.632463 7.458255 7.872865 5.403499 5.337120 5.246841 5.249817 4.267002 5.830168 2.893393 5.053075 2.403689 4.779149 3.607700 0.000000 4.733856 5.153510 4.702876 5.077948 2.430841 6.842409 5.942572 4.633038 4.749121 6.878215 6.907719 4.459946 4.678047 4.469775 5.204615 4.400918 6.033072 3.186306 5.249811 2.999475 5.136480 4.140375 1.394404 0.000000 4.773709 5.897186 5.857624 6.909054 2.374048 6.935353 7.373296 5.939338 6.465465 8.026560 8.490516 5.776243 6.322130 5.298743 6.146002 5.295618 6.466787 3.904005 6.162346 3.514947 5.907240 4.707493 1.390844 2.427285 0.000000 4.031073 3.910011 5.290286 5.739554 3.688053 7.584836 5.818632 4.411066 4.836178 6.903709 6.586948 3.812620 5.173952 3.563518 6.073024 5.518589 6.830363 4.340402 6.496458 4.343172 6.495376 5.529077 2.401765 1.393480 2.791315 0.000000 4.088313 4.848131 6.342350 7.406611 3.652964 7.678645 7.274970 5.769853 6.528736 8.052202 8.230902 5.292667 6.697146 4.563131 6.900854 6.258224 7.223862 4.895178 7.255029 4.715632 7.120510 5.965493 2.402300 2.794609 1.394634 2.413114 0.000000 3.665916 3.709464 6.090455 6.892805 4.166231 7.981004 6.534077 5.039904 5.783569 7.515047 7.309043 4.314193 6.187912 3.624561 6.871094 6.356963 7.391082 5.078855 7.402743 5.052547 7.375827 6.311853 2.776940 2.421308 2.419176 1.395661 1.394091 0.000000 2.754240 4.464484 2.465790 3.987939 5.723603 4.739728 2.193312 1.082310 2.208497 2.687004 3.511793 2.170075 2.786130 2.719393 3.809285 4.511708 4.139576 4.190399 5.862469 5.371135 6.754585 6.554308 5.030658 4.516798 5.439493 4.428474 5.371703 4.886774 0.000000 5.175436 5.205201 3.273744 2.572154 6.416747 6.559399 2.215271 2.240957 1.083161 3.516970 2.670893 2.756715 2.121782 4.039578 4.478055 4.966405 5.577676 4.960972 5.904860 5.884570 6.713310 6.707176 5.863947 4.787461 6.779164 4.792380 6.778847 5.873297 3.108370 0.000000 5.029683 6.401277 4.047102 5.129689 8.661769 5.526784 2.143375 3.097135 3.526858 1.094382 2.743447 4.144693 4.158654 4.888348 5.183722 6.478841 5.200984 6.715766 7.644363 8.052687 8.843384 9.029083 8.120787 7.569005 8.543138 7.448254 8.441337 7.906566 3.137010 4.337660 0.000000 4.854556 6.614216 2.427085 3.895558 7.250713 3.910214 2.182892 2.724415 2.847878 1.089510 3.490396 4.129728 2.893391 4.910394 3.444316 4.781405 3.459560 5.133355 5.937838 6.508024 7.160571 7.410985 6.910225 6.512246 7.447774 6.683634 7.603591 7.241134 2.401972 3.877103 1.767244 0.000000 6.132788 7.317972 3.491802 3.978321 8.508533 5.276211 2.156771 3.465477 3.079278 1.094965 2.813687 4.736959 3.318409 5.772991 4.432649 5.801776 4.733660 6.345454 6.759002 7.678416 8.031267 8.439396 8.179803 7.568610 8.860773 7.692519 8.969527 8.414903 3.661955 3.799665 1.769506 1.771884 0.000000 5.341039 4.836087 4.974624 4.705314 8.448198 7.918002 2.184902 2.817988 2.703504 3.491608 1.090953 2.804897 4.096745 3.987907 6.333094 7.096748 7.131704 7.054281 8.136279 8.057853 9.030859 8.998857 7.670871 6.572402 8.319009 6.143707 7.981806 6.928692 3.857316 2.385455 3.772906 4.343743 3.791362 0.000000 5.158966 5.215633 5.249979 5.568374 9.217599 7.651154 2.153507 3.073117 3.463860 2.817213 1.094688 3.304259 4.744800 4.209711 6.617345 7.631224 7.079573 7.645192 8.776323 8.803588 9.808055 9.824884 8.430921 7.519714 8.899350 7.063669 8.518102 7.610701 3.823708 3.660336 2.581527 3.793657 3.227583 1.770819 0.000000 6.313301 6.390005 4.904269 4.607233 9.217465 7.513154 2.150328 3.507215 3.078255 2.746667 1.094194 4.099888 4.104496 5.291007 6.117855 7.166626 6.796831 7.441113 8.118848 8.596592 9.201575 9.419394 8.632041 7.665248 9.345059 7.462361 9.178052 8.273235 4.328070 3.088587 3.022695 3.774482 2.580950 1.765794 1.770413 0.000000 3.696885 2.790371 4.793907 4.953052 6.937425 7.732172 2.930818 2.200884 2.798681 4.371303 2.908020 1.084175 4.161510 2.057633 6.174441 6.561983 6.954705 6.079300 7.718163 6.877950 8.366950 7.996115 5.926585 4.802935 6.403955 4.085622 5.882172 4.739271 3.114289 2.549663 4.676463 4.807975 5.075696 2.281344 3.253022 3.882492 0.000000 7.038475 8.664007 2.085240 2.453223 5.782704 3.130426 4.733584 4.847810 3.982249 4.401459 6.029314 6.175733 2.569240 7.038573 1.092679 2.155314 2.083605 3.389774 2.627945 4.533667 4.008242 4.789579 6.161324 6.015512 7.144985 6.899385 7.906060 7.799027 4.533335 4.657149 5.392967 3.727492 4.309903 6.491938 6.812906 6.046858 6.667433 0.000000 4.538480 6.263799 2.564903 3.894495 2.698163 4.007051 4.951772 3.913684 3.959499 5.288672 6.333973 4.606308 3.289674 4.862318 2.715511 2.155315 3.243674 1.082185 3.406349 2.154781 3.874542 3.405845 2.640295 2.842589 3.438825 3.743445 4.219882 4.350439 3.298633 4.572484 6.038417 4.569302 5.921699 6.455282 6.930753 6.945156 5.327242 3.728711 0.000000 8.539911 10.064388 3.996984 3.812479 5.248057 4.334452 6.865590 6.708243 5.802512 6.744170 8.127069 7.833101 4.340618 8.581954 2.721102 2.153692 3.491889 3.406870 1.084034 3.870116 2.158075 3.403052 6.114007 6.235377 7.220445 7.439695 8.283798 8.383566 6.372603 6.239854 7.746321 6.050394 6.675783 8.402980 8.988242 8.169517 8.264354 2.398202 4.299545 0.000000 9.477476 10.768755 5.752460 5.444418 4.501806 6.146944 8.604977 8.120796 7.317422 8.761857 9.837117 8.954987 5.999058 9.523431 4.670482 3.389221 5.406287 3.876338 2.151123 3.387918 1.083979 2.144295 5.712736 6.071120 6.833949 7.444725 8.078005 8.347261 7.792832 7.563418 9.761532 8.073312 8.839770 9.904375 10.726773 10.012802 9.328473 4.697618 4.958516 2.485582 0.000000 8.483715 9.584686 6.071774 6.103842 2.554527 6.794452 8.710963 7.830352 7.360358 9.135241 9.935423 8.318148 6.351033 8.597336 5.386810 3.865886 6.087127 3.396971 3.409013 2.143455 2.163331 1.083590 3.874449 4.501743 4.883683 5.877015 6.173188 6.595660 7.467803 7.544086 10.047843 8.455611 9.484064 9.840763 10.741449 10.357467 8.715749 5.855463 4.289300 4.309242 2.490393 0.000000 5.376784 5.663909 4.396737 4.330668 2.676636 6.804108 5.727865 4.602264 4.366072 6.695591 6.656715 4.589131 4.151241 4.895670 4.829675 3.982469 5.871051 2.994404 4.688002 2.829012 4.589662 3.755284 2.152135 1.083576 3.404778 2.161102 3.878119 3.408181 4.626590 4.276496 7.497566 6.381682 7.254066 6.293482 7.397342 7.296931 4.788567 5.493906 2.915445 5.611376 5.471432 4.175727 0.000000 5.440632 6.831115 6.386478 7.578375 2.573615 6.959161 8.149966 6.749268 7.281156 8.660437 9.345693 6.698459 7.007211 6.188777 6.487383 5.574204 6.627522 4.227219 6.343063 3.721623 5.997005 4.780773 2.141159 3.400361 1.083758 3.874859 2.167834 3.409982 6.131950 7.677439 9.159097 7.982637 9.489061 9.249033 9.732792 10.182399 7.391965 7.503834 3.879335 7.398791 6.867994 4.864213 4.285935 0.000000 4.232873 3.454744 5.449999 5.600130 4.569457 8.084414 5.483846 4.183555 4.518394 6.732494 6.035290 3.379426 5.080764 3.306311 6.379623 5.962951 7.259233 4.940757 6.928494 5.056337 7.012954 6.164800 3.383802 2.144856 3.875334 1.084023 3.396832 2.154256 4.463711 4.268163 7.270283 6.682227 7.472183 5.450989 6.534789 6.897421 3.383017 7.100646 4.363941 7.794083 7.934950 6.546711 2.483588 4.958840 0.000000 4.326126 5.152983 7.172259 8.386621 4.518509 8.236359 7.998040 6.487694 7.390568 8.708594 8.929778 5.948434 7.613254 5.036945 7.730996 7.143208 7.904456 5.788344 8.157052 5.617625 8.019318 6.849893 3.384210 3.878975 2.147208 3.397737 1.084371 2.153663 6.028120 7.688003 8.993205 8.245304 9.676830 8.711833 9.110109 9.916816 6.580433 8.769020 5.076389 9.183142 8.968812 7.014868 4.962470 2.495222 4.295723 0.000000 3.586966 3.031865 6.770284 7.564749 5.249110 8.731228 6.761794 5.293030 6.185321 7.804838 7.362255 4.315885 6.800805 3.416340 7.681729 7.295122 8.173124 6.061967 8.388546 6.115780 8.418985 7.380881 3.859981 3.401545 3.400286 2.153438 2.152263 1.083051 5.239837 6.219408 8.079301 7.640038 8.742703 6.921706 7.543463 8.378175 4.654969 8.594765 5.267148 9.341417 9.396472 7.668245 4.303304 4.307807 2.482708 2.482492 0.000000 C22H19Cl2NO3 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 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9252,-.6035,1.8163;4.6875,-1.1981,-.4505;-1.0996,1.9417,.3045;-1.5106,2.4232,-1.8592;-2.409,-2.981,-.1513;-2.8022,2.2313,3.1384;1.7028,3.1049,-.3746;1.7064,1.6124,-.1096;.7499,2.1916,-1.1538;1.1718,4.0114,.7188;2.8213,3.733,-1.1841;2.801,.7375,-.558;-.7139,2.2038,-.9705;3.3751,-.2164,.1722;-2.5219,1.9163,.5524;-3.1626,.6187,.0843;-2.6598,2.0956,2.0034;-2.4505,-.5745,.2015;-4.4496,.6367,-.4494;-3.0347,-1.7552,-.2494;-5.0298,-.5607,-.8684;-4.3261,-1.7573,-.7778;-1.0197,-3.0629,-.1624;-.2616,-2.4486,-1.1584;-.4235,-3.8544,.8136;1.1199,-2.6304,-1.164;.9588,-4.0377,.7897;1.7331,-3.4267,-.1955;1.232,1.327,.8204;1.0118,2.0485,-2.1951;1.9984,4.3195,1.3665;.4191,3.5268,1.3398;.7317,4.9147,.2836;3.1419,3.1077,-2.0186;3.6888,3.9202,-.5433;2.4901,4.6925,-1.5925;3.1842,.8727,-1.5631;-2.9987,2.7677,.0605;-1.4529,-.579,.6208;-4.9875,1.5729,-.5465;-6.0297,-.5587,-1.2869;-4.7566,-2.6923,-1.1163;-.747,-1.8393,-1.9116;-1.0432,-4.3173,1.5727;1.7166,-2.1529,-1.9328;1.4291,-4.6538,1.548;2.8073,-3.5639,-.2056; 0.1841129 0.1348563 0.0929834 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= 746 RedAO= T EigKep= 1.16D-06 NBF= 746 NBsUse= 745 1.00D-06 EigRej= 5.87D-07 NBFU= 745 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= 762 762 762 762 762 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.97123439389 -2050.97123439 1 2.043989430971e+03 -1.063838259717e+04 3.633446829998e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414364904 LenY= 1413765054 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 4.5099 274.91 0.0546 0.000 105 111 0.10168 108 109 0.67888 -2050.80549789 2 Singlet-A 4.8864 253.73 0.0018 0.000 108 110 0.68655 108 111 0.11130 3 Singlet-A 4.9586 250.04 0.1409 0.000 107 110 0.10463 108 110 -0.11856 108 111 0.66420 4 Singlet-A 5.0202 246.97 0.0250 0.000 107 109 0.53523 107 110 -0.27955 107 112 0.15619 108 112 -0.15238 108 113 -0.14981 5 Singlet-A 5.0478 245.62 0.0776 0.000 104 111 0.11952 106 109 -0.13743 106 111 0.13452 107 109 0.17872 107 110 -0.15483 108 112 0.44035 108 113 0.31750 108 114 0.12442 6 Singlet-A 5.1033 242.95 0.0677 0.000 107 109 0.41357 107 110 0.48793 107 112 -0.15412 107 113 0.12346 107 114 0.11899 7 Singlet-A 5.2052 238.19 0.0489 0.000 107 110 -0.21266 107 111 -0.10892 107 112 -0.39875 107 113 0.42744 107 114 -0.11945 107 115 -0.12794 108 113 0.15153 8 Singlet-A 5.2836 234.66 0.0136 0.000 104 109 -0.11950 104 111 -0.14475 105 109 -0.19884 105 111 0.12036 106 109 0.57050 108 112 0.14111 108 113 0.16893 9 Singlet-A 5.3313 232.56 0.0007 0.000 107 113 -0.10683 108 112 -0.46164 108 113 0.47845 108 114 0.11137 10 Singlet-A 5.3912 229.97 0.0015 0.000 104 109 -0.11318 106 109 0.11497 106 111 0.14592 107 111 0.21859 108 113 -0.21796 108 114 0.55653 PT57269.400S Wed Oct 9 12:46:04 2024 -101.57255 -101.57229 -19.19360 -19.17225 -19.13224 -14.33601 -10.32543 -10.29269 -10.28886 -10.24959 -10.24151 -10.23520 -10.21151 -10.20693 -10.20269 -10.20237 -10.20190 -10.18619 -10.18616 -10.18300 -10.18236 -10.18032 -10.17960 -10.17957 -10.17792 -10.17393 -10.16364 -10.16139 -9.48716 -9.48679 -7.25196 -7.25164 -7.24180 -7.24157 -7.24140 -7.24123 -1.13474 -1.08945 -1.04593 -0.93631 -0.92448 -0.89782 -0.88022 -0.86179 -0.84390 -0.81681 -0.77544 -0.77201 -0.75756 -0.75511 -0.74041 -0.72929 -0.69617 -0.67278 -0.64893 -0.63033 -0.61753 -0.60195 -0.59474 -0.58352 -0.56491 -0.55976 -0.54289 -0.51886 -0.51047 -0.50493 -0.49501 -0.49080 -0.48904 -0.48391 -0.47818 -0.46885 -0.45636 -0.44811 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0.21857 0.22101 0.22246 0.22375 0.22609 0.22692 0.22825 0.23071 0.23466 0.23574 0.23644 0.23994 0.24028 0.24326 0.24521 0.24659 0.24884 0.25003 0.25456 0.25760 0.25776 0.26252 0.26415 0.26794 0.26875 0.26937 0.27183 0.27341 0.27416 0.27525 0.27656 0.28107 0.28505 0.28826 0.29053 0.29194 0.29529 0.29928 0.30019 0.30530 0.30846 0.30968 0.31173 0.31587 0.31844 0.32403 0.32699 0.32840 0.33361 0.33404 0.33688 0.33904 0.34330 0.34908 0.34955 0.35480 0.35773 0.36103 0.36204 0.36269 0.37001 0.37240 0.37587 0.37909 0.38117 0.38559 0.39098 0.39521 0.40117 0.40731 0.41124 0.41321 0.42140 0.43014 0.44144 0.44433 0.45216 0.45984 0.46317 0.46850 0.47305 0.48467 0.48981 0.49413 0.49530 0.49952 0.50975 0.51554 0.51917 0.52652 0.53259 0.53361 0.54055 0.54509 0.55244 0.56283 0.56323 0.56815 0.57039 0.57485 0.57843 0.58315 0.58788 0.59348 0.59952 0.60160 0.60540 0.61057 0.61609 0.61993 0.62169 0.63248 0.63692 0.64258 0.64361 0.65125 0.65550 0.65999 0.66389 0.66453 0.66749 0.67105 0.67528 0.67986 0.68416 0.69046 0.69155 0.69250 0.70109 0.70323 0.70597 0.71035 0.71185 0.71599 0.72123 0.72472 0.72513 0.72600 0.73307 0.73943 0.74399 0.74857 0.75197 0.75744 0.76007 0.76259 0.76783 0.77043 0.77474 0.77870 0.77914 0.78878 0.79334 0.79860 0.80420 0.80997 0.81346 0.81518 0.82103 0.82502 0.83098 0.83643 0.83805 0.84455 0.84654 0.85283 0.85602 0.85911 0.86648 0.87313 0.87966 0.88857 0.89353 0.89663 0.90175 0.91245 0.91335 0.91828 0.92476 0.92802 0.93623 0.94250 0.94451 0.94974 0.95987 0.96039 0.96369 0.97435 0.98082 0.98741 0.99126 0.99345 0.99858 1.00770 1.01417 1.01574 1.02503 1.03335 1.03823 1.04456 1.04814 1.05030 1.05884 1.06508 1.06721 1.07815 1.08402 1.09469 1.09917 1.10436 1.10637 1.11165 1.12664 1.13078 1.13875 1.14411 1.15175 1.15851 1.17913 1.18625 1.19384 1.20497 1.20822 1.22279 1.23077 1.25078 1.25246 1.26943 1.28945 1.29919 1.30925 1.31827 1.32746 1.33217 1.34152 1.34782 1.36214 1.36370 1.37082 1.37541 1.39569 1.39859 1.41452 1.42939 1.43708 1.45477 1.46037 1.46732 1.47656 1.48598 1.49172 1.50409 1.50882 1.51343 1.51626 1.52054 1.52529 1.53094 1.53583 1.55057 1.55930 1.56563 1.57162 1.57269 1.57935 1.58411 1.59086 1.59668 1.60517 1.61409 1.62175 1.62530 1.62855 1.63752 1.65136 1.65880 1.66347 1.66479 1.67377 1.67929 1.68133 1.69362 1.69507 1.69783 1.71299 1.72050 1.72186 1.73280 1.73702 1.73831 1.75187 1.75631 1.76210 1.76555 1.77368 1.78570 1.79920 1.80571 1.81460 1.81535 1.82296 1.82498 1.84104 1.85349 1.85722 1.85870 1.86736 1.87993 1.88932 1.90501 1.91721 1.91914 1.92281 1.93080 1.94002 1.94549 1.94635 1.95748 1.96135 1.97530 1.97683 1.98509 1.99129 2.00012 2.00438 2.00900 2.01568 2.02668 2.02977 2.03617 2.04643 2.04963 2.05029 2.05927 2.06858 2.08198 2.08762 2.09764 2.09911 2.10019 2.11107 2.11478 2.12469 2.13724 2.16300 2.18531 2.20063 2.21541 2.21897 2.23480 2.24132 2.25395 2.26048 2.27499 2.28698 2.30914 2.31572 2.33313 2.34028 2.34560 2.34975 2.35696 2.37070 2.39135 2.40045 2.41201 2.41557 2.42019 2.44036 2.45198 2.45851 2.47782 2.48174 2.49061 2.50353 2.51075 2.51482 2.52848 2.53228 2.54959 2.56487 2.57535 2.59871 2.61636 2.62096 2.62922 2.63164 2.64656 2.65303 2.66121 2.66553 2.67170 2.68489 2.69513 2.71429 2.72006 2.72253 2.72711 2.73576 2.74229 2.75126 2.75943 2.76305 2.76820 2.77500 2.78644 2.78872 2.79365 2.79849 2.80639 2.80920 2.81487 2.82462 2.82862 2.83138 2.84329 2.85370 2.86168 2.86845 2.87410 2.88319 2.89338 2.90203 2.90667 2.91855 2.92218 2.92904 2.94502 2.94527 2.95490 2.97088 2.98309 2.99734 3.00261 3.00609 3.02134 3.03959 3.05050 3.06626 3.08135 3.09935 3.10574 3.11003 3.11752 3.12279 3.14791 3.15435 3.16269 3.17314 3.18047 3.18814 3.19142 3.21895 3.22908 3.25403 3.26999 3.27963 3.30994 3.34732 3.36122 3.36874 3.38388 3.39704 3.40470 3.41224 3.45609 3.46874 3.53148 3.54656 3.55647 3.57970 3.59447 3.62196 3.65449 3.65943 3.68905 3.70470 3.71827 3.72567 3.78928 3.80791 3.83095 3.84017 3.85725 3.90189 3.96685 3.97311 3.99697 4.01553 4.02709 4.04198 4.08374 4.10523 4.14763 4.15586 4.16648 4.18120 4.18462 4.23212 4.25233 4.31513 4.33378 4.53777 4.56162 4.63146 4.84349 4.85469 5.12537 5.14724 5.14901 5.24916 5.42409 5.43636 5.65844 5.88415 5.89762 9.79399 9.82129 23.53103 23.60263 23.62717 23.77366 23.79732 23.87175 23.89104 23.94756 23.96108 23.96544 23.97001 23.98365 23.99456 24.01335 24.07179 24.07839 24.09013 24.10063 24.18190 24.18829 24.19673 24.35735 25.93805 25.98364 26.08152 26.14435 26.63352 26.69804 35.87952 49.92720 49.98244 50.02363 215.79166 215.82331 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 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 H 0.156813 0.142973 0.137953 -0.242644 0.004933 -0.318108 0.491919 0.473058 -0.226716 -0.523284 -0.486263 -1.786964 -0.439241 0.507143 0.545533 1.159473 -0.501310 0.875506 -0.426097 -1.439174 -0.301127 -0.340675 -0.570420 -0.006971 -0.148501 0.309119 -0.140186 -0.229969 0.199493 0.201319 0.164485 0.158245 0.164457 0.149807 0.169417 0.169469 0.196758 0.242517 0.199098 0.155360 0.169033 0.165011 0.167325 0.160630 0.156560 0.163509 0.170733 -0.00000 2.0473 2.0151 -3.8217 4.7809 -171.7102 -173.6378 -196.2159 8.5088 4.6424 -8.9381 8.8111 6.8835 -15.6946 8.5088 4.6424 -8.9381 -76.4405 50.7524 -54.3435 47.3793 13.4505 -75.5045 78.6997 -56.4540 14.7028 2.7466 -7931.5826 -6053.5194 -1794.1407 9.7659 241.6918 -3.7559 -193.0101 157.8169 -160.7988 -2307.3924 -1799.6342 -1376.3886 -39.2490 54.2196 159.5147 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON38 APULGAR 2024-10-09T00:00:00.000 0 Electronic spectrum Cypermethrin-zeta CONF17 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2050.9712344 RMSD=5.964e-09 PG=C01 [X(C22H19Cl2N1O3)] 0 -2.8166543582 0.581347381 -2.0831780335 0 -4.8235888938 0.4984163134 0.0528261868 0 1.7220425809 1.5010149034 -0.2077414993 0 2.1262325588 1.6876640478 2.0022978135 0 1.2508915448 -3.5897296594 -0.0743754384 0 3.607510188 1.350962099 -2.9346399446 0 -0.5586090309 3.5137445894 0.4365199913 0 -1.0503760177 2.1308138921 0.0579079434 0 -0.0263045603 2.2860261659 1.1839710336 0 0.320249733 4.2442159899 -0.5601105359 0 -1.4493141574 4.4398748595 1.2425533241 0 -2.4041551183 1.6601604374 0.3901142868 0 1.363705834 1.8059640614 1.0657019341 0 -3.2175052202 1.0044713003 -0.4352405992 0 3.064666208 1.0036575961 -0.3949234656 0 3.1944912148 -0.4595086956 -0.0003828061 0 3.3519501787 1.2075111922 -1.8206590834 0 2.1295090858 -1.3274203602 -0.2394682092 0 4.3725405249 -0.9145420609 0.5883155051 0 2.2471129518 -2.660633698 0.1444552869 0 4.4828931993 -2.260168124 0.9390380844 0 3.4228730656 -3.1356577756 0.7265140252 0 -0.0812789259 -3.1907846021 -0.1298619845 0 -0.6509693809 -2.4117898073 0.8766076478 0 -0.8438219964 -3.6725798377 -1.1885628291 0 -2.0094040587 -2.1088372933 0.8083266608 0 -2.2046913009 -3.3717014923 -1.2386605087 0 -2.7899820966 -2.5897024592 -0.2439736971 0 -0.6397332826 1.7537267654 -0.8697620978 0 -0.3902952837 2.1820708672 2.1988311671 0 -0.3075548692 4.8536610062 -1.2174610626 0 0.9037171048 3.5672696393 -1.1832808383 0 1.0103890044 4.9153273769 -0.0383202134 0 -2.0180760425 3.9157999331 2.0119900685 0 -2.1570288625 4.9496300977 0.5810161022 0 -0.8404962912 5.2026203119 1.7373461497 0 -2.785166622 1.8607751246 1.3851113633 0 3.7678313853 1.6102235806 0.1809090101 0 1.219944631 -0.9654685262 -0.7007780363 0 5.1882542189 -0.2268230171 0.7801026894 0 5.3938323692 -2.625223371 1.3994028072 0 3.4870819813 -4.1793406893 1.0107147069 0 -0.0392715878 -2.0500627696 1.6946033442 0 -0.3684944187 -4.2756203479 -1.9533750108 0 -2.4588153551 -1.5005306524 1.5849204142 0 -2.8041741079 -3.7447071112 -2.0616715782 0 -3.8452632589 -2.3505978556 -0.2909764552 Gaussian 16 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Cl2NO3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8167,.5813,-2.0832;-4.8236,.4984,.0528;1.722,1.501,-.2077;2.1262,1.6877,2.0023;1.2509,-3.5897,-.0744;3.6075,1.351,-2.9346;-.5586,3.5137,.4365;-1.0504,2.1308,.0579;-.0263,2.286,1.184;.3202,4.2442,-.5601;-1.4493,4.4399,1.2426;-2.4042,1.6602,.3901;1.3637,1.806,1.0657;-3.2175,1.0045,-.4352;3.0647,1.0037,-.3949;3.1945,-.4595,-.0004;3.3519,1.2075,-1.8207;2.1295,-1.3274,-.2395;4.3725,-.9145,.5883;2.2471,-2.6606,.1445;4.4829,-2.2602,.939;3.4229,-3.1357,.7265;-.0813,-3.1908,-.1299;-.651,-2.4118,.8766;-.8438,-3.6726,-1.1886;-2.0094,-2.1088,.8083;-2.2047,-3.3717,-1.2387;-2.79,-2.5897,-.244;-.6397,1.7537,-.8698;-.3903,2.1821,2.1988;-.3076,4.8537,-1.2175;.9037,3.5673,-1.1833;1.0104,4.9153,-.0383;-2.0181,3.9158,2.012;-2.157,4.9496,.581;-.8405,5.2026,1.7373;-2.7852,1.8608,1.3851;3.7678,1.6102,.1809;1.2199,-.9655,-.7008;5.1883,-.2268,.7801;5.3938,-2.6252,1.3994;3.4871,-4.1793,1.0107;-.0393,-2.0501,1.6946;-.3685,-4.2756,-1.9534;-2.4588,-1.5005,1.5849;-2.8042,-3.7447,-2.0617;-3.8453,-2.3506,-.291; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Cypermethrin-zeta CONF17 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 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 1 34.9688527 34.9688527 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 1.0078250 3 3 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 1 14.2400000 14.2400000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1447 A 1279 A 1279 1867 1447 108 108 2910.0328575486 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 -0.0585171973 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.932094 0.000000 4.996281 6.627095 0.000000 6.507471 7.315379 2.254436 0.000000 6.162638 7.323143 5.114240 5.738439 0.000000 6.525886 8.985278 3.318656 5.165356 6.176180 0.000000 4.477343 5.237316 3.109264 3.604803 7.348105 5.779178 0.000000 3.178810 4.111190 2.855437 3.750717 6.167491 5.591012 1.515810 0.000000 4.622364 5.242993 2.368507 2.379309 6.143222 5.571527 1.532750 1.529978 0.000000 5.057322 6.392635 3.100700 4.045178 7.903970 4.981505 1.516329 2.593652 2.645076 0.000000 5.274310 5.323183 4.560456 4.575632 8.573212 7.249952 1.516827 2.625700 2.582141 2.533621 0.000000 2.729683 2.705009 4.172321 4.808774 6.413771 6.876752 2.616098 1.471256 2.583813 3.873326 3.060259 0.000000 5.374992 6.404546 1.357592 1.213529 5.515978 4.609167 2.647202 2.636089 1.475322 3.110810 3.857699 3.830725 0.000000 1.747974 1.753227 4.969652 5.913026 6.418993 7.276530 3.758477 2.491644 3.801051 4.798672 4.212302 1.331419 4.886994 0.000000 6.133391 7.917090 1.443967 2.663680 4.948913 2.620202 4.485528 4.290584 3.700200 4.249744 5.904654 5.563748 2.381258 6.282301 0.000000 6.446339 8.075275 2.460641 3.124461 3.685287 3.472500 5.483009 4.973134 4.394790 5.540721 6.863948 5.999194 3.101722 6.591361 1.520977 0.000000 6.205858 8.417375 2.311763 4.043257 5.520641 1.151886 5.070113 4.874626 4.647967 4.472333 6.548556 6.182650 3.555607 6.717020 1.468608 2.473288 0.000000 5.613127 7.194768 2.857811 3.757161 2.432543 4.077030 5.578514 4.707386 4.441926 5.866802 6.947378 5.465906 3.479658 5.836661 2.516468 1.394496 3.228065 0.000000 7.814031 9.319442 3.673386 3.717085 4.164190 4.257816 6.629404 6.242079 5.472502 6.659784 7.936737 7.252033 4.084377 7.895510 2.521266 1.393349 3.368660 2.426290 0.000000 6.412061 7.744857 4.209401 4.730104 1.379697 5.236832 6.788249 5.817121 5.542424 7.203205 8.080013 6.353259 4.645385 6.605384 3.792935 2.400720 4.477151 1.392367 2.786268 0.000000 8.395915 9.747090 4.804570 4.719084 3.638760 5.367675 7.681623 7.118580 6.407865 7.866515 8.953981 7.943660 5.126286 8.476004 3.800445 2.405175 4.573812 2.792367 1.394953 2.406335 0.000000 7.787310 9.036840 5.026370 5.154933 2.359048 5.793781 7.755698 6.942097 6.442108 8.108280 9.021818 7.554290 5.364219 7.911066 4.303471 2.782501 5.035498 2.423971 2.419571 1.395296 1.391147 0.000000 5.052396 6.011080 5.027029 5.763547 1.391731 6.488560 6.745320 5.412376 5.632463 7.458255 7.872865 5.403499 5.337120 5.246841 5.249817 4.267002 5.830168 2.893393 5.053075 2.403689 4.779149 3.607700 0.000000 4.733856 5.153510 4.702876 5.077948 2.430841 6.842409 5.942572 4.633038 4.749121 6.878215 6.907719 4.459946 4.678047 4.469775 5.204615 4.400918 6.033072 3.186306 5.249811 2.999475 5.136480 4.140375 1.394404 0.000000 4.773709 5.897186 5.857624 6.909054 2.374048 6.935353 7.373296 5.939338 6.465465 8.026560 8.490516 5.776243 6.322130 5.298743 6.146002 5.295618 6.466787 3.904005 6.162346 3.514947 5.907240 4.707493 1.390844 2.427285 0.000000 4.031073 3.910011 5.290286 5.739554 3.688053 7.584836 5.818632 4.411066 4.836178 6.903709 6.586948 3.812620 5.173952 3.563518 6.073024 5.518589 6.830363 4.340402 6.496458 4.343172 6.495376 5.529077 2.401765 1.393480 2.791315 0.000000 4.088313 4.848131 6.342350 7.406611 3.652964 7.678645 7.274970 5.769853 6.528736 8.052202 8.230902 5.292667 6.697146 4.563131 6.900854 6.258224 7.223862 4.895178 7.255029 4.715632 7.120510 5.965493 2.402300 2.794609 1.394634 2.413114 0.000000 3.665916 3.709464 6.090455 6.892805 4.166231 7.981004 6.534077 5.039904 5.783569 7.515047 7.309043 4.314193 6.187912 3.624561 6.871094 6.356963 7.391082 5.078855 7.402743 5.052547 7.375827 6.311853 2.776940 2.421308 2.419176 1.395661 1.394091 0.000000 2.754240 4.464484 2.465790 3.987939 5.723603 4.739728 2.193312 1.082310 2.208497 2.687004 3.511793 2.170075 2.786130 2.719393 3.809285 4.511708 4.139576 4.190399 5.862469 5.371135 6.754585 6.554308 5.030658 4.516798 5.439493 4.428474 5.371703 4.886774 0.000000 5.175436 5.205201 3.273744 2.572154 6.416747 6.559399 2.215271 2.240957 1.083161 3.516970 2.670893 2.756715 2.121782 4.039578 4.478055 4.966405 5.577676 4.960972 5.904860 5.884570 6.713310 6.707176 5.863947 4.787461 6.779164 4.792380 6.778847 5.873297 3.108370 0.000000 5.029683 6.401277 4.047102 5.129689 8.661769 5.526784 2.143375 3.097135 3.526858 1.094382 2.743447 4.144693 4.158654 4.888348 5.183722 6.478841 5.200984 6.715766 7.644363 8.052687 8.843384 9.029083 8.120787 7.569005 8.543138 7.448254 8.441337 7.906566 3.137010 4.337660 0.000000 4.854556 6.614216 2.427085 3.895558 7.250713 3.910214 2.182892 2.724415 2.847878 1.089510 3.490396 4.129728 2.893391 4.910394 3.444316 4.781405 3.459560 5.133355 5.937838 6.508024 7.160571 7.410985 6.910225 6.512246 7.447774 6.683634 7.603591 7.241134 2.401972 3.877103 1.767244 0.000000 6.132788 7.317972 3.491802 3.978321 8.508533 5.276211 2.156771 3.465477 3.079278 1.094965 2.813687 4.736959 3.318409 5.772991 4.432649 5.801776 4.733660 6.345454 6.759002 7.678416 8.031267 8.439396 8.179803 7.568610 8.860773 7.692519 8.969527 8.414903 3.661955 3.799665 1.769506 1.771884 0.000000 5.341039 4.836087 4.974624 4.705314 8.448198 7.918002 2.184902 2.817988 2.703504 3.491608 1.090953 2.804897 4.096745 3.987907 6.333094 7.096748 7.131704 7.054281 8.136279 8.057853 9.030859 8.998857 7.670871 6.572402 8.319009 6.143707 7.981806 6.928692 3.857316 2.385455 3.772906 4.343743 3.791362 0.000000 5.158966 5.215633 5.249979 5.568374 9.217599 7.651154 2.153507 3.073117 3.463860 2.817213 1.094688 3.304259 4.744800 4.209711 6.617345 7.631224 7.079573 7.645192 8.776323 8.803588 9.808055 9.824884 8.430921 7.519714 8.899350 7.063669 8.518102 7.610701 3.823708 3.660336 2.581527 3.793657 3.227583 1.770819 0.000000 6.313301 6.390005 4.904269 4.607233 9.217465 7.513154 2.150328 3.507215 3.078255 2.746667 1.094194 4.099888 4.104496 5.291007 6.117855 7.166626 6.796831 7.441113 8.118848 8.596592 9.201575 9.419394 8.632041 7.665248 9.345059 7.462361 9.178052 8.273235 4.328070 3.088587 3.022695 3.774482 2.580950 1.765794 1.770413 0.000000 3.696885 2.790371 4.793907 4.953052 6.937425 7.732172 2.930818 2.200884 2.798681 4.371303 2.908020 1.084175 4.161510 2.057633 6.174441 6.561983 6.954705 6.079300 7.718163 6.877950 8.366950 7.996115 5.926585 4.802935 6.403955 4.085622 5.882172 4.739271 3.114289 2.549663 4.676463 4.807975 5.075696 2.281344 3.253022 3.882492 0.000000 7.038475 8.664007 2.085240 2.453223 5.782704 3.130426 4.733584 4.847810 3.982249 4.401459 6.029314 6.175733 2.569240 7.038573 1.092679 2.155314 2.083605 3.389774 2.627945 4.533667 4.008242 4.789579 6.161324 6.015512 7.144985 6.899385 7.906060 7.799027 4.533335 4.657149 5.392967 3.727492 4.309903 6.491938 6.812906 6.046858 6.667433 0.000000 4.538480 6.263799 2.564903 3.894495 2.698163 4.007051 4.951772 3.913684 3.959499 5.288672 6.333973 4.606308 3.289674 4.862318 2.715511 2.155315 3.243674 1.082185 3.406349 2.154781 3.874542 3.405845 2.640295 2.842589 3.438825 3.743445 4.219882 4.350439 3.298633 4.572484 6.038417 4.569302 5.921699 6.455282 6.930753 6.945156 5.327242 3.728711 0.000000 8.539911 10.064388 3.996984 3.812479 5.248057 4.334452 6.865590 6.708243 5.802512 6.744170 8.127069 7.833101 4.340618 8.581954 2.721102 2.153692 3.491889 3.406870 1.084034 3.870116 2.158075 3.403052 6.114007 6.235377 7.220445 7.439695 8.283798 8.383566 6.372603 6.239854 7.746321 6.050394 6.675783 8.402980 8.988242 8.169517 8.264354 2.398202 4.299545 0.000000 9.477476 10.768755 5.752460 5.444418 4.501806 6.146944 8.604977 8.120796 7.317422 8.761857 9.837117 8.954987 5.999058 9.523431 4.670482 3.389221 5.406287 3.876338 2.151123 3.387918 1.083979 2.144295 5.712736 6.071120 6.833949 7.444725 8.078005 8.347261 7.792832 7.563418 9.761532 8.073312 8.839770 9.904375 10.726773 10.012802 9.328473 4.697618 4.958516 2.485582 0.000000 8.483715 9.584686 6.071774 6.103842 2.554527 6.794452 8.710963 7.830352 7.360358 9.135241 9.935423 8.318148 6.351033 8.597336 5.386810 3.865886 6.087127 3.396971 3.409013 2.143455 2.163331 1.083590 3.874449 4.501743 4.883683 5.877015 6.173188 6.595660 7.467803 7.544086 10.047843 8.455611 9.484064 9.840763 10.741449 10.357467 8.715749 5.855463 4.289300 4.309242 2.490393 0.000000 5.376784 5.663909 4.396737 4.330668 2.676636 6.804108 5.727865 4.602264 4.366072 6.695591 6.656715 4.589131 4.151241 4.895670 4.829675 3.982469 5.871051 2.994404 4.688002 2.829012 4.589662 3.755284 2.152135 1.083576 3.404778 2.161102 3.878119 3.408181 4.626590 4.276496 7.497566 6.381682 7.254066 6.293482 7.397342 7.296931 4.788567 5.493906 2.915445 5.611376 5.471432 4.175727 0.000000 5.440632 6.831115 6.386478 7.578375 2.573615 6.959161 8.149966 6.749268 7.281156 8.660437 9.345693 6.698459 7.007211 6.188777 6.487383 5.574204 6.627522 4.227219 6.343063 3.721623 5.997005 4.780773 2.141159 3.400361 1.083758 3.874859 2.167834 3.409982 6.131950 7.677439 9.159097 7.982637 9.489061 9.249033 9.732792 10.182399 7.391965 7.503834 3.879335 7.398791 6.867994 4.864213 4.285935 0.000000 4.232873 3.454744 5.449999 5.600130 4.569457 8.084414 5.483846 4.183555 4.518394 6.732494 6.035290 3.379426 5.080764 3.306311 6.379623 5.962951 7.259233 4.940757 6.928494 5.056337 7.012954 6.164800 3.383802 2.144856 3.875334 1.084023 3.396832 2.154256 4.463711 4.268163 7.270283 6.682227 7.472183 5.450989 6.534789 6.897421 3.383017 7.100646 4.363941 7.794083 7.934950 6.546711 2.483588 4.958840 0.000000 4.326126 5.152983 7.172259 8.386621 4.518509 8.236359 7.998040 6.487694 7.390568 8.708594 8.929778 5.948434 7.613254 5.036945 7.730996 7.143208 7.904456 5.788344 8.157052 5.617625 8.019318 6.849893 3.384210 3.878975 2.147208 3.397737 1.084371 2.153663 6.028120 7.688003 8.993205 8.245304 9.676830 8.711833 9.110109 9.916816 6.580433 8.769020 5.076389 9.183142 8.968812 7.014868 4.962470 2.495222 4.295723 0.000000 3.586966 3.031865 6.770284 7.564749 5.249110 8.731228 6.761794 5.293030 6.185321 7.804838 7.362255 4.315885 6.800805 3.416340 7.681729 7.295122 8.173124 6.061967 8.388546 6.115780 8.418985 7.380881 3.859981 3.401545 3.400286 2.153438 2.152263 1.083051 5.239837 6.219408 8.079301 7.640038 8.742703 6.921706 7.543463 8.378175 4.654969 8.594765 5.267148 9.341417 9.396472 7.668245 4.303304 4.307807 2.482708 2.482492 0.000000 C22H19Cl2NO3 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 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9252,-.6035,1.8163;4.6875,-1.1981,-.4505;-1.0996,1.9417,.3045;-1.5106,2.4232,-1.8592;-2.409,-2.981,-.1513;-2.8022,2.2313,3.1384;1.7028,3.1049,-.3746;1.7064,1.6124,-.1096;.7499,2.1916,-1.1538;1.1718,4.0114,.7188;2.8213,3.733,-1.1841;2.801,.7375,-.558;-.7139,2.2038,-.9705;3.3751,-.2164,.1722;-2.5219,1.9163,.5524;-3.1626,.6187,.0843;-2.6598,2.0956,2.0034;-2.4505,-.5745,.2015;-4.4496,.6367,-.4494;-3.0347,-1.7552,-.2494;-5.0298,-.5607,-.8684;-4.3261,-1.7573,-.7778;-1.0197,-3.0629,-.1624;-.2616,-2.4486,-1.1584;-.4235,-3.8544,.8136;1.1199,-2.6304,-1.164;.9588,-4.0377,.7897;1.7331,-3.4267,-.1955;1.232,1.327,.8204;1.0118,2.0485,-2.1951;1.9984,4.3195,1.3665;.4191,3.5268,1.3398;.7317,4.9147,.2836;3.1419,3.1077,-2.0186;3.6888,3.9202,-.5433;2.4901,4.6925,-1.5925;3.1842,.8727,-1.5631;-2.9987,2.7677,.0605;-1.4529,-.579,.6208;-4.9875,1.5729,-.5465;-6.0297,-.5587,-1.2869;-4.7566,-2.6923,-1.1163;-.747,-1.8393,-1.9116;-1.0432,-4.3173,1.5727;1.7166,-2.1529,-1.9328;1.4291,-4.6538,1.548;2.8073,-3.5639,-.2056; 0.1841129 0.1348563 0.0929834 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= 1279 RedAO= T EigKep= 1.03D-06 NBF= 1279 NBsUse= 1275 1.00D-06 EigRej= 8.77D-07 NBFU= 1275 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= 1423 1423 1423 1423 1423 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.97657622565 -2051.05964971011 -0.083073484454 -2051.05933168967 0.000318020434 -2051.06018288015 -0.000851190476 -2051.06022682730 -0.000043947155 -2051.06023173082 -0.000004903513 -2051.06023274786 -0.000001017040 -2051.06023283114 -0.000000083283 -2051.06023284710 -0.000000015962 -2051.06023284754 -0.000000000435 -2051.06023284803 -0.000000000497 -2051.06023284772 0.000000000317 -2051.06023285 12 2.043608896793e+03 -1.063851679876e+04 3.633872567306e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1411365380 LenY= 1409270124 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. PT57996.600S Wed Oct 9 17:07:34 2024 -101.57041 -101.57014 -19.19256 -19.17169 -19.13035 -14.33379 -10.32189 -10.29023 -10.28651 -10.24744 -10.23950 -10.23342 -10.21038 -10.20512 -10.20100 -10.20065 -10.20016 -10.18458 -10.18432 -10.18119 -10.18055 -10.17874 -10.17819 -10.17789 -10.17626 -10.17237 -10.16240 -10.16026 -9.48499 -9.48459 -7.24903 -7.24869 -7.24007 -7.23981 -7.23962 -7.23944 -1.13061 -1.08623 -1.04193 -0.93240 -0.92051 -0.89564 -0.87788 -0.85976 -0.84084 -0.81427 -0.77336 -0.76986 -0.75574 -0.75336 -0.73890 -0.72749 -0.69550 -0.67090 -0.64681 -0.62845 -0.61595 -0.59995 -0.59309 -0.58170 -0.56333 -0.55796 -0.54109 -0.51741 -0.50886 -0.50322 -0.49356 -0.48921 -0.48741 -0.48211 -0.47667 -0.46716 -0.45486 -0.44695 -0.44135 -0.44109 -0.42994 -0.42775 -0.41949 -0.41593 -0.41018 -0.40692 -0.40264 -0.39761 -0.39279 -0.38686 -0.38417 -0.38096 -0.37484 -0.37050 -0.36618 -0.36324 -0.35995 -0.35154 -0.35020 -0.34475 -0.33921 -0.33655 -0.33335 -0.33035 -0.32163 -0.30678 -0.29273 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0.64287 0.64415 0.65274 0.65502 0.65846 0.66242 0.66491 0.66663 0.66992 0.67315 0.67653 0.67991 0.68280 0.68461 0.68689 0.69010 0.69803 0.70206 0.70474 0.70630 0.70752 0.71335 0.71511 0.71943 0.72453 0.72754 0.73142 0.73468 0.73877 0.74144 0.74734 0.74837 0.75071 0.75366 0.75954 0.76109 0.76282 0.76571 0.77862 0.78190 0.78384 0.78539 0.79226 0.79414 0.79558 0.80019 0.80277 0.80883 0.81272 0.81620 0.82209 0.82340 0.82843 0.82973 0.83626 0.83933 0.84216 0.84569 0.84789 0.85623 0.85762 0.86679 0.87217 0.87803 0.87920 0.88210 0.88721 0.89334 0.89784 0.90136 0.90851 0.91407 0.91722 0.92188 0.92728 0.92744 0.93599 0.94189 0.94690 0.95449 0.95981 0.96807 0.97047 0.97316 0.97549 0.97887 0.98567 0.98814 0.99725 1.00233 1.00590 1.01307 1.01453 1.01825 1.02641 1.02976 1.03812 1.04410 1.05114 1.05238 1.06023 1.06249 1.06659 1.07200 1.08144 1.08441 1.08702 1.09022 1.09186 1.09763 1.10375 1.10616 1.11158 1.11408 1.12274 1.13031 1.13105 1.13380 1.14100 1.14217 1.14522 1.14789 1.15332 1.16226 1.16492 1.16709 1.17263 1.17526 1.17705 1.18016 1.18077 1.18662 1.18862 1.19219 1.19320 1.19818 1.20352 1.20972 1.21064 1.21527 1.21613 1.21976 1.22401 1.22637 1.23110 1.23398 1.23701 1.24070 1.24254 1.24759 1.25212 1.25545 1.25865 1.26267 1.26457 1.27241 1.27394 1.27945 1.28501 1.28996 1.29419 1.29655 1.29980 1.30178 1.30806 1.31224 1.31588 1.31760 1.32134 1.32360 1.32961 1.33148 1.33907 1.34114 1.34487 1.34691 1.35378 1.35550 1.35741 1.35950 1.36272 1.36602 1.37117 1.37532 1.37933 1.38273 1.38701 1.38922 1.39332 1.39533 1.39933 1.40091 1.40322 1.40671 1.40991 1.41446 1.41469 1.42103 1.42222 1.42878 1.43279 1.43448 1.43935 1.44239 1.44466 1.45190 1.45616 1.46014 1.46299 1.46825 1.47091 1.47356 1.48039 1.48441 1.48802 1.48923 1.49289 1.49764 1.50724 1.51330 1.51745 1.52166 1.52288 1.53229 1.53448 1.53884 1.54398 1.55387 1.55867 1.56236 1.56555 1.57678 1.57760 1.58361 1.58705 1.58847 1.59961 1.60430 1.61144 1.61239 1.61527 1.62245 1.62875 1.63146 1.64216 1.65122 1.65272 1.65709 1.66088 1.66500 1.67536 1.67737 1.68085 1.69262 1.70132 1.70328 1.70948 1.71303 1.72377 1.72884 1.73439 1.75024 1.75259 1.75514 1.76735 1.77115 1.77537 1.78288 1.79335 1.79618 1.80733 1.81272 1.82270 1.82826 1.83076 1.83224 1.84315 1.84742 1.85537 1.86309 1.86680 1.87213 1.87457 1.88437 1.89028 1.90028 1.90224 1.91434 1.92704 1.93560 1.94055 1.95336 1.95528 1.96649 1.97564 1.97804 1.98034 1.98432 1.99963 2.00384 2.00994 2.01828 2.03269 2.03721 2.04570 2.04962 2.05088 2.05482 2.06157 2.06752 2.07040 2.08098 2.08213 2.08720 2.09360 2.10015 2.10149 2.11009 2.11693 2.12199 2.12812 2.13298 2.13933 2.14407 2.15114 2.15552 2.16758 2.17752 2.17902 2.18966 2.19802 2.20601 2.20864 2.21654 2.22286 2.23163 2.24579 2.24852 2.26034 2.26642 2.28284 2.28904 2.29295 2.29860 2.30501 2.31596 2.33591 2.33816 2.34739 2.36209 2.36875 2.37559 2.38655 2.39095 2.40014 2.40625 2.41473 2.41977 2.42486 2.42816 2.43841 2.44009 2.44948 2.45081 2.45839 2.46820 2.47721 2.48126 2.48531 2.49511 2.49893 2.51251 2.51754 2.53284 2.54065 2.54752 2.54906 2.56221 2.58895 2.60122 2.61883 2.62138 2.64514 2.65077 2.65386 2.66864 2.67423 2.68967 2.70000 2.70722 2.73370 2.74152 2.75458 2.76927 2.77314 2.79105 2.79665 2.79785 2.80819 2.81133 2.82190 2.82396 2.82700 2.83164 2.83726 2.84434 2.84776 2.85043 2.86360 2.86997 2.87747 2.88065 2.89005 2.89404 2.89803 2.90054 2.90614 2.90726 2.91020 2.91832 2.92230 2.92713 2.92961 2.93330 2.94302 2.94835 2.95248 2.95908 2.96688 2.96800 2.97435 2.98147 2.99027 2.99331 3.00088 3.00510 3.00985 3.01374 3.01584 3.02469 3.02971 3.04053 3.04391 3.04534 3.05577 3.05998 3.06255 3.06876 3.07205 3.08743 3.08913 3.09521 3.10242 3.10452 3.12140 3.12388 3.13023 3.13447 3.14493 3.15126 3.16416 3.17094 3.17754 3.18495 3.18842 3.19795 3.20117 3.20602 3.21381 3.21808 3.22493 3.23288 3.24081 3.24468 3.24779 3.25283 3.25705 3.26719 3.26768 3.27330 3.27670 3.28397 3.28930 3.29943 3.30295 3.30825 3.31327 3.31842 3.32040 3.32401 3.33809 3.34058 3.35487 3.35957 3.36581 3.37314 3.37681 3.38303 3.39279 3.39989 3.40063 3.40927 3.41378 3.41948 3.42263 3.43051 3.43739 3.44109 3.44994 3.46089 3.46484 3.47485 3.48164 3.48988 3.50050 3.50783 3.51934 3.52570 3.53021 3.53733 3.54102 3.54436 3.55319 3.56225 3.57039 3.57342 3.58700 3.59218 3.59834 3.60553 3.61222 3.62171 3.63257 3.63697 3.64007 3.64308 3.64722 3.65684 3.66279 3.66816 3.67813 3.68150 3.68435 3.69182 3.69879 3.70114 3.71447 3.72152 3.72686 3.73733 3.74912 3.75016 3.76244 3.76660 3.77308 3.78345 3.78552 3.79743 3.80902 3.81515 3.81559 3.82257 3.83852 3.84432 3.84910 3.85270 3.86537 3.86837 3.88883 3.89568 3.90344 3.91993 3.93070 3.93924 3.95651 3.97655 3.98306 4.00187 4.00383 4.00988 4.01710 4.03625 4.05862 4.07025 4.07559 4.10890 4.12758 4.14001 4.16899 4.18600 4.18935 4.19082 4.19775 4.21219 4.21495 4.22705 4.22924 4.24414 4.24522 4.26357 4.27354 4.27935 4.28432 4.29783 4.30012 4.30502 4.31724 4.33446 4.33857 4.34054 4.34692 4.34897 4.35892 4.36318 4.36484 4.37024 4.37515 4.37881 4.38805 4.38971 4.40020 4.40230 4.40719 4.41473 4.41698 4.42279 4.43254 4.43864 4.45907 4.46127 4.46850 4.47116 4.47713 4.48813 4.49269 4.50408 4.50766 4.51961 4.52004 4.53107 4.53984 4.54507 4.55227 4.56105 4.56619 4.57194 4.57861 4.58441 4.59274 4.60107 4.60797 4.61870 4.62762 4.63222 4.64417 4.65542 4.67014 4.70142 4.70740 4.71442 4.73850 4.74574 4.75390 4.76473 4.77722 4.78502 4.79243 4.81631 4.82286 4.83590 4.85662 4.87066 4.88230 4.89428 4.91914 4.94033 4.96635 4.99022 4.99135 4.99592 5.02161 5.08722 5.10002 5.13002 5.15747 5.17638 5.18491 5.19444 5.20636 5.21962 5.23285 5.23742 5.25058 5.26343 5.27914 5.29468 5.30589 5.31646 5.32671 5.34239 5.35537 5.37914 5.40684 5.44051 5.45190 5.46897 5.47552 5.50030 5.52517 5.54067 5.56043 5.56911 5.57853 5.60413 5.63330 5.65280 5.65795 5.68221 5.70463 5.71576 5.74474 5.75664 5.78573 5.79110 5.79449 5.80280 5.81151 5.82828 5.85224 5.86774 5.87216 5.88465 5.90376 5.92673 5.94104 5.94741 5.94985 5.97703 5.98234 6.00435 6.01190 6.01453 6.02619 6.10462 6.14451 6.20768 6.22169 6.30139 6.34240 6.47337 6.53778 6.61335 6.65818 6.69166 6.76901 6.85966 6.92005 7.05144 7.06454 7.09868 7.10296 7.10762 7.11206 7.13494 7.14420 7.15980 7.17955 7.18794 7.19226 7.20713 7.22311 7.23451 7.24582 7.25314 7.25770 7.26404 7.28733 7.29778 7.30184 7.30963 7.31390 7.32542 7.33081 7.33796 7.35061 7.36017 7.36760 7.37290 7.37524 7.39986 7.42179 7.44125 7.44754 7.45440 7.46089 7.46515 7.46747 7.48107 7.48851 7.49942 7.50874 7.51676 7.53469 7.56302 7.57133 7.58646 7.60205 7.62914 7.63645 7.64289 7.65173 7.65902 7.69543 7.69825 7.70074 7.71074 7.72179 7.74710 7.77013 7.81130 7.83578 7.86997 7.87209 7.90479 7.91270 7.91478 7.94680 7.95488 7.95565 7.96283 7.97638 7.97927 7.98427 8.01260 8.02282 8.02635 8.05308 8.06080 8.10498 8.11117 8.12314 8.13074 8.16752 8.19950 8.22747 8.25692 8.27191 8.28520 8.29757 8.30817 8.32021 8.33981 8.37296 8.41411 8.46486 8.46833 8.49632 8.51060 8.59103 8.60323 8.61627 8.71159 8.72180 8.73745 8.86590 9.04112 9.38400 9.40106 10.06146 10.08067 10.19856 10.20230 10.89085 10.90105 11.18202 14.41828 14.45557 14.47225 14.48297 14.49268 14.50097 14.58424 14.62540 14.68831 14.81082 14.97222 15.08043 15.10826 15.11164 15.24364 23.97830 24.08214 24.09807 24.33687 24.45181 24.57928 24.61713 24.66407 24.75111 24.96984 24.97341 24.97945 24.99377 25.15591 25.25993 25.38547 25.39519 25.40708 25.41342 25.71907 25.80246 25.81127 26.19554 26.30689 26.62737 26.71010 27.86802 28.42174 37.01792 50.25107 50.29446 50.50926 216.08289 216.11661 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 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 H -0.844574 -0.755216 -0.379385 -0.769236 -0.804360 -1.148383 0.264701 0.395837 -0.316675 -0.484419 -0.474114 0.257917 0.680755 0.460590 0.842536 1.069180 0.726424 -0.591472 -0.810297 0.466013 -0.052212 -0.520613 0.551866 -0.280155 -0.419612 0.248413 -0.132177 -0.266527 0.176159 0.150708 0.151534 0.181651 0.158895 0.163125 0.158010 0.153180 0.179620 0.182012 0.190630 0.159460 0.155743 0.159632 0.168226 0.160628 0.131716 0.154476 0.149789 -0.00000 2.0446 1.8603 -3.7689 4.6740 -171.6357 -172.9981 -195.8341 9.0544 4.8415 -8.8320 8.5202 7.1579 -15.6781 9.0544 4.8415 -8.8320 -72.9721 47.9444 -54.3690 46.0854 11.9221 -73.8250 78.3907 -56.3205 13.7758 3.1918 -7926.9137 -6039.1763 -1791.8783 14.7880 240.9684 2.7413 -189.0407 159.5779 -160.0541 -2303.4520 -1795.8841 -1375.0403 -40.4761 55.0053 158.4228 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON38 APULGAR 2024-10-09T00:00:00.000 0 Single Point Cypermethrin-zeta CONF17 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2051.0602328 RMSD=5.421e-09 Dipole=-0.6058684,0.8771919,1.498314 Quadrupole=1.1032479,9.1504462,-10.2536941,-6.1811657,6.1281843,5.7222653 PG=C01 [X(C22H19Cl2N1O3)] 0 -2.8166543582 0.581347381 -2.0831780335 0 -4.8235888938 0.4984163134 0.0528261868 0 1.7220425809 1.5010149034 -0.2077414993 0 2.1262325588 1.6876640478 2.0022978135 0 1.2508915448 -3.5897296594 -0.0743754384 0 3.607510188 1.350962099 -2.9346399446 0 -0.5586090309 3.5137445894 0.4365199913 0 -1.0503760177 2.1308138921 0.0579079434 0 -0.0263045603 2.2860261659 1.1839710336 0 0.320249733 4.2442159899 -0.5601105359 0 -1.4493141574 4.4398748595 1.2425533241 0 -2.4041551183 1.6601604374 0.3901142868 0 1.363705834 1.8059640614 1.0657019341 0 -3.2175052202 1.0044713003 -0.4352405992 0 3.064666208 1.0036575961 -0.3949234656 0 3.1944912148 -0.4595086956 -0.0003828061 0 3.3519501787 1.2075111922 -1.8206590834 0 2.1295090858 -1.3274203602 -0.2394682092 0 4.3725405249 -0.9145420609 0.5883155051 0 2.2471129518 -2.660633698 0.1444552869 0 4.4828931993 -2.260168124 0.9390380844 0 3.4228730656 -3.1356577756 0.7265140252 0 -0.0812789259 -3.1907846021 -0.1298619845 0 -0.6509693809 -2.4117898073 0.8766076478 0 -0.8438219964 -3.6725798377 -1.1885628291 0 -2.0094040587 -2.1088372933 0.8083266608 0 -2.2046913009 -3.3717014923 -1.2386605087 0 -2.7899820966 -2.5897024592 -0.2439736971 0 -0.6397332826 1.7537267654 -0.8697620978 0 -0.3902952837 2.1820708672 2.1988311671 0 -0.3075548692 4.8536610062 -1.2174610626 0 0.9037171048 3.5672696393 -1.1832808383 0 1.0103890044 4.9153273769 -0.0383202134 0 -2.0180760425 3.9157999331 2.0119900685 0 -2.1570288625 4.9496300977 0.5810161022 0 -0.8404962912 5.2026203119 1.7373461497 0 -2.785166622 1.8607751246 1.3851113633 0 3.7678313853 1.6102235806 0.1809090101 0 1.219944631 -0.9654685262 -0.7007780363 0 5.1882542189 -0.2268230171 0.7801026894 0 5.3938323692 -2.625223371 1.3994028072 0 3.4870819813 -4.1793406893 1.0107147069 0 -0.0392715878 -2.0500627696 1.6946033442 0 -0.3684944187 -4.2756203479 -1.9533750108 0 -2.4588153551 -1.5005306524 1.5849204142 0 -2.8041741079 -3.7447071112 -2.0616715782 0 -3.8452632589 -2.3505978556 -0.2909764552