Gaussian 16 GINC-DEPAZ21 APULGAR Optimization Tetramethrin_1R CONF167 octanol EM64L-G16RevC.01 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 49 49 89 89 678 (5D, 7F) 6-311+G(d,p) 141 141 C1[X(C19H25NO4)] C1[X(C19H25NO4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 306.2075999999998 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;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/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1882,.4645,.5245;1.7469,.9099,2.0552;-2.4817,2.5322,-.0496;-2.2821,-1.8033,1.2955;-2.0787,.4517,.8596;3.5532,1.1959,-.5217;3.8176,-.1184,.1479;2.3893,.2848,-.169;3.8047,2.4603,.2624;3.8327,1.3555,-1.9966;4.4028,-1.2765,-.5568;1.4542,.5911,.927;5.3963,-2.0585,-.1216;-.8336,.7033,1.4923;5.8734,-3.2178,-.9444;6.1148,-1.8852,1.1816;-3.9598,.6569,-.4522;-3.8999,-.6165,-.0599;-5.0324,1.2413,-1.293;-4.8844,-1.6672,-.4155;-6.2203,.2786,-1.3448;-5.7766,-1.1688,-1.5541;-2.7871,1.3778,.1015;-2.6878,-.7962,.7766;4.0735,-.0283,1.1983;1.9319,-.2097,-1.0191;3.1225,3.256,-.0446;4.8212,2.8104,.0716;3.7053,2.3278,1.3376;4.8892,1.5749,-2.1644;3.2542,2.1864,-2.4055;3.5825,.4684,-2.5773;3.9653,-1.5137,-1.5224;-.8032,1.7361,1.8391;-.7208,.0374,2.3476;6.9246,-3.0977,-1.2205;5.2968,-3.3394,-1.8614;5.8088,-4.1525,-.3805;5.9081,-2.7236,1.8521;5.8575,-.969,1.7092;7.1961,-1.8794,1.024;-5.3354,2.2148,-.9004;-4.6407,1.4311,-2.2977;-4.3709,-2.5899,-.6969;-5.4822,-1.9145,.4679;-6.784,.3541,-.4104;-6.8995,.5798,-2.1436;-5.231,-1.2468,-2.4987;-6.649,-1.8177,-1.6439; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6500815/Gau-400441.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6500815/" 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 Tetramethrin_1R CONF167 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 48 49 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 12 14 12 23 24 14 23 24 7 8 9 10 8 11 25 12 26 27 28 29 30 31 32 13 33 15 16 34 35 36 37 38 39 40 41 18 19 23 20 24 21 42 43 22 44 45 22 46 47 48 49 1.3345 1.4275 1.2084 1.2036 1.2034 1.4192 1.3907 1.3911 1.4986 1.5196 1.5089 1.5096 1.5176 1.4765 1.0849 1.4728 1.0846 1.0922 1.092 1.0878 1.092 1.0919 1.0894 1.3371 1.0863 1.4995 1.4982 1.0899 1.0898 1.0934 1.09 1.0935 1.0933 1.0881 1.0927 1.3337 1.4829 1.4838 1.4831 1.4837 1.5299 1.0926 1.0949 1.5301 1.0927 1.0949 1.5283 1.0938 1.0909 1.0937 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 12 14 14 23 7 7 8 8 9 6 6 8 8 11 6 6 7 7 12 6 6 6 27 27 28 6 6 6 30 30 31 7 7 13 1 1 2 11 11 15 1 1 1 5 5 34 13 13 13 36 36 37 13 13 13 39 39 40 18 18 19 17 17 20 17 17 17 21 21 42 18 18 18 22 22 44 19 19 19 22 22 46 20 20 20 21 21 48 3 3 5 4 4 5 1 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 14 23 24 24 9 10 9 10 10 11 25 11 25 25 12 26 12 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 33 33 2 8 8 15 16 16 5 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 19 23 23 20 24 24 21 42 43 42 43 43 22 44 45 44 45 45 22 46 47 46 47 47 21 48 49 48 49 49 5 17 17 5 18 18 117.3041 124.8794 124.7362 109.9886 118.2507 119.7752 120.6276 115.5905 112.8483 122.9937 113.6653 118.799 113.7084 115.7082 122.2965 114.4815 119.8291 116.0677 114.2224 111.121 109.448 113.3493 107.3877 108.028 107.2662 110.5162 110.3792 113.0927 107.5798 107.6903 107.3664 126.7139 115.8398 117.4428 122.4375 110.99 126.5712 120.6599 124.8759 114.4634 107.2212 110.7526 110.8427 109.5328 109.4079 109.0537 111.068 112.3064 111.0471 107.9621 106.3092 107.8898 110.7401 113.9355 110.4677 107.6727 106.2394 107.43 125.1354 108.5795 126.2836 125.1741 108.551 126.274 109.4404 110.3665 109.2591 110.9454 110.8431 105.9319 109.5563 110.3698 109.2073 110.9372 110.8245 105.8842 112.0343 109.1341 109.5384 109.3875 109.9975 106.5951 112.0795 109.1855 109.5021 109.3063 110.0253 106.5855 125.2982 128.2949 106.4063 125.2718 128.3081 106.4201 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 14 14 12 12 12 23 23 23 24 24 24 14 14 24 24 14 14 23 23 9 9 10 10 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 25 25 6 6 8 8 25 25 6 6 7 7 26 26 7 7 33 33 11 11 11 16 16 16 11 11 11 15 15 15 19 19 23 23 18 18 18 23 23 23 18 18 19 19 17 17 17 24 24 24 17 17 20 20 17 17 17 42 42 42 43 43 43 18 18 18 44 44 44 45 45 45 19 19 19 46 46 46 47 47 47 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 12 12 14 14 14 14 14 14 14 14 14 23 23 23 23 24 24 24 24 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 23 23 23 23 20 20 20 20 20 20 24 24 24 24 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 2 8 5 34 35 1 34 35 1 34 35 3 17 3 17 4 18 4 18 11 25 11 25 12 26 12 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 12 26 12 26 13 33 13 33 13 33 1 2 1 2 1 2 15 16 15 16 36 37 38 36 37 38 39 40 41 39 40 41 20 24 20 24 21 42 43 21 42 43 3 5 3 5 22 44 45 22 44 45 4 5 4 5 22 46 47 22 46 47 22 46 47 21 48 49 21 48 49 21 48 49 20 48 49 20 48 49 20 48 49 -0.8943 178.6999 -177.3564 63.1864 -57.9992 -85.394 34.843 154.3313 86.6534 -153.1096 -33.6214 -4.8318 175.4288 -177.8828 2.3778 4.7059 -175.3009 177.7691 -2.2378 -141.9035 6.2228 2.7105 150.8368 0.7023 145.9004 -140.9134 4.2846 -148.986 92.5804 -27.1075 -78.5083 163.0581 43.3702 64.068 -54.3656 -174.0535 -82.9461 158.1701 37.8691 -151.993 89.1233 -31.1778 63.4438 -55.44 -175.741 134.2246 -9.5782 -7.2243 -151.0272 133.6236 -47.0736 -154.6179 24.6849 -13.912 165.3908 131.4187 -49.0078 -158.2903 21.2832 -13.8608 165.7128 179.0606 -0.5978 -0.2324 -179.8907 118.6289 -2.3855 -123.2921 -61.679 177.3066 56.3999 113.4282 -8.1217 -129.1514 -66.2489 172.2011 51.1715 0.9981 -179.3265 -179.4326 0.2429 14.2399 136.6106 -107.2944 -165.2537 -42.883 73.212 178.6739 -1.5971 -1.763 177.966 13.5256 135.9652 -108.0257 -166.0928 -43.6531 72.3559 -178.8115 1.1956 0.8595 -179.1335 -43.843 77.4538 -166.1931 -165.8671 -44.5703 71.7828 76.7311 -161.9722 -45.619 -43.1616 78.0975 -165.5522 -165.2626 -44.0035 72.3468 77.4116 -161.3293 -44.979 61.1822 -60.0073 -176.7253 -59.9685 178.842 62.1241 -176.7294 62.081 -54.6369 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 702 A 678 A 1064 702 2026.8282227467 49 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= 678 RedAO= T EigKep= 1.83D-06 NBF= 678 NBsUse= 677 1.00D-06 EigRej= 8.77D-07 NBFU= 677 Berny optimization. local minimum Step number 14 out of a maximum of 283 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00171 0.00605 0.00648 0.00658 0.00769 0.00786 0.01133 0.01215 0.01255 0.01387 0.01393 0.01412 0.01430 0.01498 0.01712 0.01821 0.01932 0.02081 0.02138 0.02377 0.02582 0.02874 0.02929 0.02997 0.03069 0.03876 0.04226 0.04431 0.04466 0.04918 0.04938 0.05258 0.05316 0.05524 0.05557 0.05839 0.05866 0.05906 0.05950 0.06903 0.07058 0.07127 0.07267 0.07333 0.07428 0.07517 0.08199 0.08223 0.09190 0.09204 0.09210 0.09942 0.10183 0.11124 0.11332 0.12215 0.12393 0.13792 0.15082 0.15859 0.15998 0.15999 0.16000 0.16000 0.16002 0.16004 0.16007 0.16023 0.16068 0.16107 0.16203 0.16630 0.17999 0.18635 0.18855 0.19733 0.22113 0.22792 0.23219 0.24351 0.24413 0.24597 0.24807 0.24978 0.24997 0.25004 0.25059 0.25299 0.25883 0.27202 0.27646 0.28380 0.28684 0.28908 0.30763 0.31298 0.31526 0.32458 0.32592 0.32770 0.33331 0.33752 0.34107 0.34251 0.34280 0.34336 0.34382 0.34418 0.34419 0.34442 0.34478 0.34502 0.34517 0.34537 0.34576 0.34585 0.34626 0.34704 0.34737 0.34775 0.34831 0.34879 0.34947 0.35042 0.35093 0.35132 0.35249 0.35366 0.35479 0.36091 0.37500 0.43506 0.45891 0.46205 0.54492 0.56747 0.59213 0.96631 1.02636 1.03214 -2.19813606e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 2.55934 2.74435 2.30115 2.29237 2.29216 2.69191 2.65405 2.65389 2.85214 2.90380 2.86546 2.86740 2.89973 2.79634 2.04824 2.78299 2.04669 2.06991 2.06936 2.05979 2.06978 2.06868 2.06170 2.53752 2.05430 2.84961 2.84668 2.05710 2.05746 2.07310 2.06507 2.07314 2.07259 2.06016 2.07267 2.53632 2.81635 2.81651 2.81617 2.81709 2.91121 2.06837 2.07400 2.91117 2.06832 2.07405 2.90657 2.07159 2.06539 2.07160 2.06539 2.02541 2.17765 2.18052 1.91491 2.06008 2.09649 2.09142 2.01921 1.97435 2.15651 1.97525 2.08223 1.96095 2.02526 2.12441 2.00759 2.08345 2.04199 1.99097 1.93126 1.90924 1.96381 1.88133 1.88899 1.88690 1.92115 1.92054 1.96990 1.88232 1.88526 1.88209 2.21351 2.01936 2.05031 2.13110 1.93770 2.21439 2.10798 2.18231 1.99290 1.87463 1.91159 1.91096 1.91538 1.91730 1.93303 1.93346 1.95846 1.93209 1.88939 1.85797 1.88887 1.92416 1.98645 1.92267 1.88502 1.85729 1.88318 2.18316 1.89673 2.20329 2.18253 1.89684 2.20378 1.91515 1.92041 1.89989 1.94296 1.93310 1.85109 1.91383 1.92022 1.90081 1.94366 1.93240 1.85176 1.95268 1.90139 1.91254 1.90371 1.92346 1.86795 1.95213 1.90088 1.91287 1.90413 1.92349 1.86826 2.17847 2.24702 1.85768 2.17901 2.24670 1.85748 -0.00401 3.13974 3.12834 1.04910 -1.07365 -1.48831 0.58850 2.71775 1.48520 -2.72117 -0.59192 -0.10554 3.04075 -3.10093 0.04537 0.10401 -3.03776 3.09910 -0.04267 -2.48270 0.11747 0.05520 2.65537 0.00245 2.53081 -2.46012 0.06825 -2.63922 1.57382 -0.52368 -1.41312 2.79992 0.70241 1.06561 -1.00454 -3.10204 -1.45072 2.76028 0.65702 -2.66098 1.55002 -0.55324 1.11467 -0.95752 -3.06078 2.34389 -0.17464 -0.11377 -2.63231 2.46115 -0.68369 -2.55854 0.57981 -0.12502 3.01332 2.26664 -0.87266 -2.80277 0.34111 -0.26704 2.87684 3.13781 -0.00493 -0.00049 3.13996 2.11009 -0.00383 -2.11613 -1.03048 3.13878 1.02649 2.11745 -0.00358 -2.12112 -1.02522 3.13693 1.01940 0.01669 -3.13303 -3.12882 0.00466 0.23994 2.38348 -1.87813 -2.89706 -0.75352 1.26805 3.11596 -0.03058 -0.02960 3.10705 0.24825 2.39167 -1.86872 -2.88380 -0.74038 1.28241 -3.11887 0.02290 0.01447 -3.12693 -0.75819 1.34797 -2.89694 -2.88834 -0.78218 1.25609 1.33981 -2.83721 -0.79894 -0.76610 1.33991 -2.90474 -2.89557 -0.78956 1.24897 1.33174 -2.84544 -0.80690 1.06831 -1.03580 -3.08230 -1.03650 -3.14062 1.09607 -3.08236 1.09671 -0.94979 -0.00001 0.00002 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 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-0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 2.55936 2.74443 2.30114 2.29236 2.29216 2.69187 2.65406 2.65390 2.85211 2.90382 2.86544 2.86742 2.89971 2.79635 2.04824 2.78302 2.04668 2.06991 2.06937 2.05979 2.06978 2.06868 2.06171 2.53752 2.05430 2.84960 2.84668 2.05710 2.05746 2.07310 2.06507 2.07315 2.07260 2.06017 2.07267 2.53632 2.81635 2.81653 2.81617 2.81710 2.91121 2.06837 2.07401 2.91117 2.06832 2.07406 2.90657 2.07159 2.06540 2.07161 2.06539 2.02540 2.17766 2.18051 1.91491 2.06012 2.09642 2.09147 2.01923 1.97433 2.15645 1.97530 2.08221 1.96099 2.02525 2.12436 2.00759 2.08345 2.04201 1.99100 1.93126 1.90924 1.96382 1.88133 1.88898 1.88688 1.92116 1.92054 1.96990 1.88232 1.88525 1.88208 2.21352 2.01934 2.05032 2.13111 1.93768 2.21439 2.10797 2.18229 1.99292 1.87463 1.91157 1.91094 1.91542 1.91732 1.93302 1.93347 1.95847 1.93210 1.88938 1.85796 1.88886 1.92417 1.98644 1.92269 1.88501 1.85728 1.88317 2.18316 1.89673 2.20329 2.18253 1.89684 2.20378 1.91515 1.92043 1.89987 1.94297 1.93309 1.85108 1.91383 1.92023 1.90079 1.94368 1.93239 1.85175 1.95269 1.90139 1.91254 1.90371 1.92347 1.86794 1.95213 1.90089 1.91287 1.90414 1.92349 1.86825 2.17846 2.24703 1.85768 2.17901 2.24670 1.85747 -0.00386 3.13991 3.12793 1.04866 -1.07405 -1.48829 0.58852 2.71779 1.48523 -2.72116 -0.59188 -0.10564 3.04078 -3.10103 0.04539 0.10393 -3.03776 3.09903 -0.04267 -2.48266 0.11747 0.05515 2.65528 0.00243 2.53077 -2.46020 0.06814 -2.63902 1.57400 -0.52348 -1.41290 2.80013 0.70264 1.06591 -1.00425 -3.10174 -1.45047 2.76052 0.65727 -2.66071 1.55028 -0.55297 1.11485 -0.95734 -3.06059 2.34401 -0.17460 -0.11366 -2.63227 2.46134 -0.68352 -2.55836 0.57996 -0.12482 3.01350 2.26670 -0.87259 -2.80276 0.34114 -0.26695 2.87695 3.13771 -0.00494 -0.00056 3.13997 2.10995 -0.00398 -2.11627 -1.03069 3.13857 1.02627 2.11673 -0.00430 -2.12184 -1.02587 3.13629 1.01875 0.01664 -3.13303 -3.12880 0.00471 0.23998 2.38355 -1.87808 -2.89710 -0.75352 1.26803 3.11604 -0.03063 -0.02945 3.10706 0.24827 2.39172 -1.86869 -2.88383 -0.74038 1.28240 -3.11884 0.02287 0.01455 -3.12693 -0.75819 1.34798 -2.89695 -2.88838 -0.78221 1.25605 1.33978 -2.83724 -0.79898 -0.76609 1.33992 -2.90474 -2.89559 -0.78958 1.24895 1.33173 -2.84545 -0.80692 1.06829 -1.03583 -3.08231 -1.03652 -3.14064 1.09605 -3.08237 1.09669 -0.94980 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.001197 0.000317 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.087798e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 12 14 12 23 24 14 23 24 7 8 9 10 8 11 25 12 26 27 28 29 30 31 32 13 33 15 16 34 35 36 37 38 39 40 41 18 19 23 20 24 21 42 43 22 44 45 22 46 47 48 49 1.3543 1.4522 1.2177 1.2131 1.213 1.4245 1.4045 1.4044 1.5093 1.5366 1.5163 1.5174 1.5345 1.4798 1.0839 1.4727 1.0831 1.0953 1.0951 1.09 1.0953 1.0947 1.091 1.3428 1.0871 1.5079 1.5064 1.0886 1.0888 1.097 1.0928 1.0971 1.0968 1.0902 1.0968 1.3422 1.4903 1.4904 1.4903 1.4907 1.5405 1.0945 1.0975 1.5405 1.0945 1.0975 1.5381 1.0962 1.093 1.0962 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 12 14 14 23 7 7 8 8 9 6 6 8 8 11 6 6 7 7 12 6 6 6 27 27 28 6 6 6 30 30 31 7 7 13 1 1 2 11 11 15 1 1 1 5 5 34 13 13 13 36 36 37 13 13 13 39 39 40 18 18 19 17 17 20 17 17 17 21 21 42 18 18 18 22 22 44 19 19 19 22 22 46 20 20 20 21 21 48 3 3 5 4 4 5 1 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 14 23 24 24 9 10 9 10 10 11 25 11 25 25 12 26 12 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 33 33 2 8 8 15 16 16 5 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 19 23 23 20 24 24 21 42 43 42 43 43 22 44 45 44 45 45 22 46 47 46 47 47 21 48 49 48 49 49 5 17 17 5 18 18 116.0472 124.7704 124.9346 109.7164 118.0338 120.1203 119.8298 115.6923 113.1217 123.5588 113.1735 119.303 112.3539 116.039 121.7197 115.0262 119.3731 116.9977 114.0739 110.6528 109.3912 112.5178 107.7921 108.2309 108.1116 110.0736 110.0389 112.8668 107.849 108.0175 107.8356 126.8246 115.701 117.4742 122.1028 111.0219 126.8752 120.7781 125.0372 114.1846 107.4083 109.5262 109.4902 109.7435 109.8535 110.7543 110.7793 112.2117 110.7009 108.2538 106.4538 108.2242 110.2465 113.815 110.161 108.0036 106.415 107.898 125.0861 108.6744 126.2391 125.0499 108.6809 126.2675 109.7299 110.0315 108.8558 111.3233 110.7583 106.0595 109.6543 110.0204 108.9083 111.3638 110.7182 106.0982 111.8806 108.9417 109.5804 109.0745 110.2064 107.0255 111.849 108.9126 109.5993 109.0989 110.2079 107.0432 124.8171 128.7448 106.4374 124.8481 128.7263 106.4256 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 14 14 12 12 12 23 23 23 24 24 24 14 14 24 24 14 14 23 23 9 9 10 10 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 25 25 6 6 8 8 25 25 6 6 7 7 26 26 7 7 33 33 11 11 11 16 16 16 11 11 11 15 15 15 19 19 23 23 18 18 18 23 23 23 18 18 19 19 17 17 17 24 24 24 17 17 20 20 17 17 17 42 42 42 43 43 43 18 18 18 44 44 44 45 45 45 19 19 19 46 46 46 47 47 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 12 12 14 14 14 14 14 14 14 14 14 23 23 23 23 24 24 24 24 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 23 23 23 23 20 20 20 20 20 20 24 24 24 24 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 2 8 5 34 35 1 34 35 1 34 35 3 17 3 17 4 18 4 18 11 25 11 25 12 26 12 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 12 26 12 26 13 33 13 33 13 33 1 2 1 2 1 2 15 16 15 16 36 37 38 36 37 38 39 40 41 39 40 41 20 24 20 24 21 42 43 21 42 43 3 5 3 5 22 44 45 22 44 45 4 5 4 5 22 46 47 22 46 47 22 46 47 21 48 49 21 48 49 21 48 49 20 48 49 20 48 49 20 48 -0.2299 179.8938 179.2409 60.1092 -61.5155 -85.2737 33.7186 155.7159 85.0959 -155.9118 -33.9146 -6.0471 174.2222 -177.67 2.5993 5.9592 -174.051 177.5652 -2.445 -142.248 6.7308 3.1628 152.1416 0.1403 145.005 -140.9544 3.9104 -151.2159 90.1731 -30.0049 -80.9656 160.4234 40.2454 61.0551 -57.5559 -177.7339 -83.12 158.1523 37.6446 -152.4627 88.8096 -31.6981 63.8657 -54.862 -175.3697 134.2952 -10.0062 -6.5187 -150.8201 141.0136 -39.1725 -146.5934 33.2205 -7.1633 172.6505 129.8692 -49.9998 -160.5871 19.5439 -15.3 164.831 179.7831 -0.2823 -0.0278 179.9067 120.8991 -0.2197 -121.2453 -59.0422 179.8391 58.8134 121.3209 -0.2054 -121.5311 -58.7407 179.733 58.4072 0.956 -179.5093 -179.268 0.2667 13.7476 136.5636 -107.6091 -165.9893 -43.1734 72.6539 178.5315 -1.752 -1.6957 178.0208 14.2235 137.0325 -107.07 -165.2297 -42.4208 73.4768 -178.6983 1.3123 0.8292 -179.1601 -43.4408 77.2332 -165.9825 -165.4894 -44.8154 71.9689 76.7656 -162.5603 -45.776 -43.894 76.7711 -166.4294 -165.9037 -45.2386 71.5609 76.3032 -163.0317 -46.2322 61.2095 -59.3472 -176.6029 -59.3874 -179.944 62.8003 -176.6063 62.837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0480142071 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 0 0 306.2075999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;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/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1882,.4645,.5245;1.7469,.9099,2.0552;-2.4817,2.5322,-.0496;-2.2821,-1.8033,1.2955;-2.0787,.4517,.8596;3.5532,1.1959,-.5217;3.8176,-.1184,.1479;2.3893,.2848,-.169;3.8047,2.4603,.2624;3.8327,1.3555,-1.9966;4.4028,-1.2765,-.5568;1.4542,.5911,.927;5.3963,-2.0584,-.1216;-.8336,.7033,1.4923;5.8734,-3.2178,-.9444;6.1148,-1.8852,1.1816;-3.9598,.6569,-.4522;-3.8999,-.6165,-.0599;-5.0324,1.2413,-1.293;-4.8844,-1.6672,-.4155;-6.2203,.2786,-1.3448;-5.7766,-1.1688,-1.5541;-2.7871,1.3778,.1015;-2.6878,-.7962,.7766;4.0735,-.0283,1.1983;1.9319,-.2097,-1.0191;3.1225,3.256,-.0446;4.8212,2.8103,.0716;3.7053,2.3278,1.3376;4.8892,1.5749,-2.1644;3.2542,2.1864,-2.4055;3.5825,.4684,-2.5773;3.9653,-1.5137,-1.5224;-.8032,1.7361,1.8391;-.7208,.0374,2.3476;6.9246,-3.0977,-1.2205;5.2968,-3.3394,-1.8614;5.8088,-4.1525,-.3805;5.9081,-2.7236,1.8521;5.8575,-.969,1.7092;7.1961,-1.8794,1.024;-5.3355,2.2148,-.9004;-4.6407,1.4311,-2.2977;-4.3709,-2.5898,-.697;-5.4822,-1.9145,.4679;-6.784,.3541,-.4104;-6.8995,.5798,-2.1436;-5.231,-1.2467,-2.4988;-6.649,-1.8177,-1.6439; 0.000000 2.229573 0.000000 3.425317 4.994262 0.000000 3.440907 4.916431 4.543741 0.000000 2.291587 4.034202 2.305929 2.305757 0.000000 3.598997 3.159904 6.199017 6.807965 5.846406 0.000000 3.695178 2.997161 6.837057 6.431350 5.966437 1.498607 0.000000 2.314775 2.398003 5.365751 5.322319 4.587952 1.519600 1.517573 0.000000 4.138940 3.138860 6.294464 7.502969 6.245437 1.508883 2.581310 2.631002 0.000000 4.520187 4.578910 6.711633 7.629320 6.627173 1.509637 2.602265 2.563191 2.514894 0.000000 4.686493 4.319311 7.884082 6.956753 6.855876 2.614550 1.476536 2.577227 3.872013 3.053774 0.000000 1.334475 1.208410 4.495835 4.452979 3.536337 2.621095 2.587644 1.472846 3.075755 3.845601 3.792543 0.000000 5.823035 5.183427 9.118211 7.812294 7.946098 3.761404 2.515695 3.812509 4.806249 4.197110 1.337146 4.864138 0.000000 1.427475 2.649187 2.904886 2.901787 1.419199 4.852061 4.910807 3.649931 5.110060 5.862734 5.961370 2.359267 7.003136 0.000000 6.930988 6.562246 10.181820 8.574971 8.941811 5.004273 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11.743818 8.944370 12.889672 7.112943 13.622930 13.706097 3.411660 3.865813 2.167116 3.495622 1.092959 2.172919 4.777440 5.336774 11.546983 9.027035 10.440869 12.050326 11.145434 11.820017 10.214360 10.554425 11.365266 7.417968 7.713519 14.622490 13.160675 13.833555 13.913978 13.337371 14.702575 2.600438 2.431098 4.331781 3.887370 1.760092 0.000000 6.427074 8.622743 5.289035 4.852200 4.918715 9.324316 9.588468 8.148268 10.062166 9.425051 10.011530 7.751629 11.080483 6.256211 11.638787 12.006522 3.071494 2.850437 2.777066 2.160956 2.161221 1.096245 4.431884 4.174083 10.156885 7.442022 9.660106 11.072823 10.225660 10.499978 9.062637 9.018682 9.539608 6.884134 6.761523 12.665751 11.113607 11.774854 12.144043 11.793364 13.013071 3.824615 2.753847 2.427095 3.063182 3.062374 2.515437 0.000000 7.550051 9.627057 6.271023 5.298516 5.718708 10.727009 10.880886 9.460783 11.406721 10.969487 11.328661 8.890119 12.321795 7.109975 12.890429 13.143800 3.865342 3.411658 3.495989 2.167335 2.172936 1.092955 5.335639 4.777463 11.345431 8.828574 11.027977 12.454155 11.449209 12.057070 10.649369 10.588105 10.935675 7.724712 7.438286 13.949078 12.429327 12.920101 13.175701 12.903728 14.189343 4.331044 3.891288 2.598499 2.433234 2.514848 2.477557 1.760295 0.000000 C19H25NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;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/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1137,-.3792,-.499;1.7128,-1.0161,-1.9506;-2.7182,-2.3346,-.165;-2.1898,2.0439,-1.3823;-2.146,-.2459,-1.0011;3.322,-1.4902,.7465;3.8001,-.233,.0619;2.2989,-.4295,.3113;3.4224,-2.7981,-.0141;3.5004,-1.6566,2.2441;4.5137,.8585,.7613;1.3986,-.646,-.8339;5.5432,1.5795,.2886;-.8697,-.5556,-1.5529;6.1684,2.67,1.1215;6.1752,1.3991,-1.0669;-4.1182,-.3716,.2125;-3.9615,.9134,-.1418;-5.2723,-.9127,.9849;-4.906,2.0156,.1959;-6.4089,.1267,1.0183;-5.8806,1.5451,1.2922;-2.9562,-1.1527,-.2985;-2.6911,1.0452,-.9106;4.0694,-.3887,-.9764;1.8562,.1391,1.1199;2.6415,-3.4945,.3101;4.392,-3.2641,.1903;3.3321,-2.6623,-1.0918;4.5102,-2.0192,2.4644;2.788,-2.3943,2.6271;3.3478,-.7274,2.7951;4.1545,1.0923,1.7603;-.8572,-1.5896,-1.8929;-.6475,.1234,-2.3745;7.2343,2.4704,1.2873;5.6842,2.7749,2.0956;6.1099,3.6354,.6036;6.114,2.3314,-1.6413;5.7216,.6063,-1.6621;7.2425,1.171,-.959;-5.6089,-1.8564,.5443;-4.9366,-1.1548,2.0013;-4.3486,2.903,.512;-5.4522,2.3062,-.7106;-6.9276,.118,.0526;-7.1419,-.1564,1.7779;-5.3609,1.554,2.2574;-6.7128,2.2494,1.3699; 0.4622380 0.0894340 0.0842616 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= 680 680 680 680 680 MxSgAt= 49 MxSgA2= 49. 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= 678 RedAO= T EigKep= 2.03D-06 NBF= 678 NBsUse= 677 1.00D-06 EigRej= 9.55D-07 NBFU= 677 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= 680 680 680 680 680 MxSgAt= 49 MxSgA2= 49. 1 -1.26780982e+00 7.26539193e-01 1.44863082e+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 48 49 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005927464 -0.003033566 -0.011394649 0.004014270 0.004773282 0.015058502 0.005254362 0.016345920 -0.001441323 0.006678052 -0.013951884 0.007934984 0.005003527 0.001652817 0.004905094 0.003024436 0.005718200 -0.002476507 0.006792347 -0.004945012 0.004225890 -0.008802886 -0.002775560 -0.001428582 0.000769477 0.003224262 0.002719109 0.000134940 0.000007440 -0.004540846 -0.002469512 0.000435666 -0.001939619 0.009269190 -0.003032024 -0.008147925 0.000713074 -0.000974465 0.000057142 -0.005029900 0.003484279 0.011405757 0.000603772 -0.002626345 -0.002241321 0.001471062 0.001716463 0.003292236 -0.001172376 0.004829585 -0.002423771 -0.001040481 -0.005402509 0.000975358 -0.000579124 0.003366863 -0.000503869 0.000464187 -0.003325643 0.000610041 -0.004604803 0.001163495 -0.001842153 -0.003119320 -0.002814157 -0.002619426 -0.006698556 -0.006257108 -0.002565041 -0.007177926 0.003244182 -0.005409843 -0.001267967 0.000404220 -0.000280472 -0.000941996 0.000519291 0.001311512 -0.001703692 0.001294675 -0.000911314 0.002131398 0.000355288 -0.000934617 -0.001523996 -0.001464552 0.001514727 0.002218383 0.000378688 0.000233321 -0.001211318 0.001865608 -0.000242431 -0.000311737 -0.001277169 -0.000220818 -0.000246774 0.000143401 -0.000590666 0.001334152 0.000658793 -0.001697323 0.001511697 -0.001344246 -0.001125084 0.002485322 0.000479931 -0.000234084 -0.001128286 0.000035081 -0.001640209 -0.000175313 -0.001865130 0.001652750 -0.000614910 -0.002406229 0.001103042 -0.000846361 0.001410914 0.000559510 0.002423228 -0.000121415 -0.000824398 0.000383519 0.001466220 0.000668999 0.000946235 0.000115234 -0.001504403 0.001250710 -0.001025207 0.000257549 -0.000818102 -0.000073076 0.001633383 -0.000393874 -0.000226179 0.001836958 -0.001114641 0.000498772 -0.001201398 0.001368467 0.000372905 -0.001354528 -0.001324486 -0.001019997 -0.000219242 0.016345920 0.003819003 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1095.11447347087 -1095.11447474641 -0.000001275544 -1095.11447475113 -0.000000004716 -1095.11447475921 -0.000000008082 -1095.11447476011 -0.000000000897 -1095.11447476015 -0.000000000045 -1095.11447476018 -0.000000000030 -1095.11447476 7 1.090394222753e+03 -6.582246508859e+03 2.381723917815e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414578430 LenY= 1414084924 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) PT120458.400S Wed Oct 9 17:28:16 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 48 49 O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.046539 -0.369976 -0.380355 -0.379524 0.207177 0.337349 0.427538 -0.229625 -0.589671 -0.603538 -0.046913 0.055195 0.084555 -0.433098 -0.641601 -0.772300 0.679958 0.681777 -0.744756 -0.725951 -0.300929 -0.332427 -0.089572 -0.037205 0.167873 0.185315 0.155665 0.156376 0.162383 0.155054 0.158831 0.146083 0.129739 0.227915 0.228341 0.159172 0.146636 0.153768 0.166216 0.148353 0.156297 0.190411 0.199595 0.192836 0.198734 0.168278 0.163276 0.169157 0.164126 -0.00000 -19.17679 -19.13951 -19.13948 -19.11861 -14.37279 -10.31143 -10.31001 -10.31001 -10.27357 -10.20606 -10.20526 -10.19834 -10.18703 -10.18375 -10.17975 -10.17964 -10.17553 -10.16835 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4.30874 4.31357 4.40539 4.48493 4.56629 4.59593 4.96182 5.01870 5.04844 5.06353 5.07093 5.10130 5.23731 5.26977 5.28243 5.39158 5.64861 5.74503 5.78957 5.88486 23.64887 23.69668 23.80863 23.84032 23.84765 23.85184 23.86236 23.88118 23.89135 23.93261 23.94028 23.94856 23.95654 23.97587 23.99488 23.99700 24.01581 24.19751 24.24928 35.54842 49.91834 49.99614 50.02225 50.06434 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.060038 -0.364747 -0.380069 -0.380169 0.212805 0.303316 0.491107 -0.228961 -0.578460 -0.582505 -0.156374 -0.036666 0.158438 -0.389434 -0.639120 -0.762714 0.680930 0.671471 -0.743884 -0.720615 -0.302668 -0.323535 -0.096395 -0.042743 0.165171 0.187129 0.155841 0.158561 0.160273 0.158120 0.161086 0.148572 0.129820 0.226210 0.229648 0.157971 0.148107 0.156286 0.160826 0.150907 0.161533 0.191914 0.200730 0.193488 0.200183 0.168863 0.164852 0.169577 0.165363 -0.00000 -1.30670915e+00 5.82075474e-01 1.53276594e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3213 1.4795 3.8959 5.3290 -100.3961 -155.7636 -145.2200 -3.3814 -0.1823 2.1281 33.3972 -21.9704 -11.4268 -3.3814 -0.1823 2.1281 -153.1152 8.1023 5.8696 27.0339 51.7398 29.6094 -22.8259 -2.3119 13.7242 -17.5819 -13114.8477 -2228.9560 -1208.5964 -20.8701 -206.9601 -60.2732 19.1680 20.1830 -2.1163 -2741.6071 -2619.5970 -571.8425 -8.9063 -22.4045 39.9701 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1095.1144748 7.153E-9 5.973E-6 24.8809221,-16.4706375,-8.4102846,-0.8841792,1.7136338,1.5309526 C01 [X(C19H25N1O4)] -1.2814256 -0.4754805 -1.5898235 0.000018207 -0.000009901 -0.000008515 0.000004679 0.000000465 0.000000344 0.000000268 -0.000002490 0.000005529 0.000006013 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;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/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2012,.3415,.4897;1.7817,.8481,2.0113;-2.4473,2.5182,.0397;-2.3257,-1.8884,1.2644;-2.0816,.3904,.893;3.5394,1.1907,-.6121;3.8848,-.1007,.0885;2.4165,.2158,-.2251;3.7114,2.4865,.1564;3.7955,1.3419,-2.1;4.5381,-1.2462,-.5829;1.4876,.5042,.8808;5.4849,-2.0475,-.0684;-.8098,.5966,1.5006;6.0561,-3.1849,-.8771;6.0698,-1.9182,1.3138;-3.9828,.674,-.4045;-3.9453,-.6194,-.048;-5.055,1.3059,-1.2243;-4.9597,-1.6422,-.4299;-6.2689,.3612,-1.3103;-5.8449,-1.0951,-1.5658;-2.7851,1.3592,.1589;-2.7242,-.8527,.7747;4.1203,.0331,1.138;1.9651,-.3156,-1.0539;3.0037,3.2433,-.199;4.7233,2.8729,-.0042;3.5638,2.3586,1.2288;4.8397,1.6221,-2.2752;3.162,2.1344,-2.511;3.5928,.4278,-2.6601;4.2051,-1.4506,-1.5973;-.729,1.6264,1.8442;-.6787,-.0979,2.3288;7.1408,-3.0717,-.9959;5.6078,-3.2507,-1.8715;5.8978,-4.1423,-.3653;5.909,-2.8425,1.8819;5.656,-1.0914,1.8913;7.1557,-1.7767,1.253;-5.3335,2.2737,-.7956;-4.6571,1.5201,-2.2245;-4.4622,-2.5715,-.7244;-5.5664,-1.8877,.4512;-6.8267,.4118,-.368;-6.9431,.7022,-2.1;-5.2861,-1.146,-2.5076;-6.7267,-1.7302,-1.6817; Gaussian 16 GINC-DEPAZ21 APULGAR Optimization Tetramethrin_1R CONF167 octanol EM64L-G16RevC.01 141 C1[X(C19H25NO4)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;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/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2012,.3415,.4897;1.7817,.8481,2.0113;-2.4473,2.5182,.0397;-2.3257,-1.8884,1.2644;-2.0816,.3904,.893;3.5394,1.1907,-.6121;3.8848,-.1007,.0885;2.4165,.2158,-.2251;3.7114,2.4865,.1564;3.7955,1.3419,-2.1;4.5381,-1.2462,-.5829;1.4876,.5042,.8808;5.4849,-2.0475,-.0684;-.8098,.5966,1.5006;6.0561,-3.1849,-.8771;6.0698,-1.9182,1.3138;-3.9828,.674,-.4045;-3.9453,-.6194,-.048;-5.055,1.3059,-1.2243;-4.9597,-1.6422,-.4299;-6.2689,.3612,-1.3103;-5.8449,-1.0951,-1.5658;-2.7851,1.3592,.1589;-2.7242,-.8527,.7747;4.1203,.0331,1.138;1.9651,-.3156,-1.0539;3.0037,3.2433,-.199;4.7233,2.8729,-.0042;3.5638,2.3586,1.2288;4.8397,1.6221,-2.2752;3.162,2.1344,-2.511;3.5928,.4278,-2.6601;4.2051,-1.4506,-1.5973;-.729,1.6264,1.8442;-.6787,-.0979,2.3288;7.1408,-3.0717,-.9959;5.6078,-3.2507,-1.8715;5.8978,-4.1423,-.3653;5.909,-2.8425,1.8819;5.656,-1.0914,1.8913;7.1557,-1.7767,1.253;-5.3335,2.2737,-.7956;-4.6571,1.5201,-2.2245;-4.4622,-2.5715,-.7244;-5.5664,-1.8877,.4512;-6.8267,.4118,-.368;-6.9431,.7022,-2.1;-5.2861,-1.146,-2.5076;-6.7267,-1.7302,-1.6817; Optimization Tetramethrin_1R CONF167 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 48 49 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 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 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 12 14 12 23 24 14 23 24 7 8 9 10 8 11 25 12 26 27 28 29 30 31 32 13 33 15 16 34 35 36 37 38 39 40 41 18 19 23 20 24 21 42 43 22 44 45 22 46 47 48 49 1.3543 1.4522 1.2177 1.2131 1.213 1.4245 1.4045 1.4044 1.5093 1.5366 1.5163 1.5174 1.5345 1.4798 1.0839 1.4727 1.0831 1.0953 1.0951 1.09 1.0953 1.0947 1.091 1.3428 1.0871 1.5079 1.5064 1.0886 1.0888 1.097 1.0928 1.0971 1.0968 1.0902 1.0968 1.3422 1.4903 1.4904 1.4903 1.4907 1.5405 1.0945 1.0975 1.5405 1.0945 1.0975 1.5381 1.0962 1.093 1.0962 1.093 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 12 14 14 23 7 7 8 8 9 6 6 8 8 11 6 6 7 7 12 6 6 6 27 27 28 6 6 6 30 30 31 7 7 13 1 1 2 11 11 15 1 1 1 5 5 34 13 13 13 36 36 37 13 13 13 39 39 40 18 18 19 17 17 20 17 17 17 21 21 42 18 18 18 22 22 44 19 19 19 22 22 46 20 20 20 21 21 48 3 3 5 4 4 5 1 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 14 23 24 24 9 10 9 10 10 11 25 11 25 25 12 26 12 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 33 33 2 8 8 15 16 16 5 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 19 23 23 20 24 24 21 42 43 42 43 43 22 44 45 44 45 45 22 46 47 46 47 47 21 48 49 48 49 49 5 17 17 5 18 18 116.0472 124.7704 124.9346 109.7164 118.0338 120.1203 119.8298 115.6923 113.1217 123.5588 113.1735 119.303 112.3539 116.039 121.7197 115.0262 119.3731 116.9977 114.0739 110.6528 109.3912 112.5178 107.7921 108.2309 108.1116 110.0736 110.0389 112.8668 107.849 108.0175 107.8356 126.8246 115.701 117.4742 122.1028 111.0219 126.8752 120.7781 125.0372 114.1846 107.4083 109.5262 109.4902 109.7435 109.8535 110.7543 110.7793 112.2117 110.7009 108.2538 106.4538 108.2242 110.2465 113.815 110.161 108.0036 106.415 107.898 125.0861 108.6744 126.2391 125.0499 108.6809 126.2675 109.7299 110.0315 108.8558 111.3233 110.7583 106.0595 109.6543 110.0204 108.9083 111.3638 110.7182 106.0982 111.8806 108.9417 109.5804 109.0745 110.2064 107.0255 111.849 108.9126 109.5993 109.0989 110.2079 107.0432 124.8171 128.7448 106.4374 124.8481 128.7263 106.4256 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 14 14 12 12 12 23 23 23 24 24 24 14 14 24 24 14 14 23 23 9 9 10 10 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 25 25 6 6 8 8 25 25 6 6 7 7 26 26 7 7 33 33 11 11 11 16 16 16 11 11 11 15 15 15 19 19 23 23 18 18 18 23 23 23 18 18 19 19 17 17 17 24 24 24 17 17 20 20 17 17 17 42 42 42 43 43 43 18 18 18 44 44 44 45 45 45 19 19 19 46 46 46 47 47 47 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 12 12 14 14 14 14 14 14 14 14 14 23 23 23 23 24 24 24 24 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 23 23 23 23 20 20 20 20 20 20 24 24 24 24 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 2 8 5 34 35 1 34 35 1 34 35 3 17 3 17 4 18 4 18 11 25 11 25 12 26 12 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 12 26 12 26 13 33 13 33 13 33 1 2 1 2 1 2 15 16 15 16 36 37 38 36 37 38 39 40 41 39 40 41 20 24 20 24 21 42 43 21 42 43 3 5 3 5 22 44 45 22 44 45 4 5 4 5 22 46 47 22 46 47 22 46 47 21 48 49 21 48 49 21 48 49 20 48 49 20 48 49 20 48 49 -0.2299 179.8938 179.2409 60.1092 -61.5155 -85.2737 33.7186 155.7159 85.0959 -155.9118 -33.9146 -6.0471 174.2222 -177.67 2.5993 5.9592 -174.051 177.5652 -2.445 -142.248 6.7308 3.1628 152.1416 0.1403 145.005 -140.9544 3.9104 -151.2159 90.1731 -30.0049 -80.9656 160.4234 40.2454 61.0551 -57.5559 -177.7339 -83.12 158.1523 37.6446 -152.4627 88.8096 -31.6981 63.8657 -54.862 -175.3697 134.2952 -10.0062 -6.5187 -150.8201 141.0136 -39.1725 -146.5934 33.2205 -7.1633 172.6505 129.8692 -49.9998 -160.5871 19.5439 -15.3 164.831 179.7831 -0.2823 -0.0278 179.9067 120.8991 -0.2197 -121.2453 -59.0422 179.8391 58.8134 121.3209 -0.2054 -121.5311 -58.7407 179.733 58.4072 0.956 -179.5093 -179.268 0.2667 13.7476 136.5636 -107.6091 -165.9893 -43.1734 72.6539 178.5315 -1.752 -1.6957 178.0208 14.2235 137.0325 -107.07 -165.2297 -42.4208 73.4768 -178.6983 1.3123 0.8292 -179.1601 -43.4408 77.2332 -165.9825 -165.4894 -44.8154 71.9689 76.7656 -162.5603 -45.776 -43.894 76.7711 -166.4294 -165.9037 -45.2386 71.5609 76.3032 -163.0317 -46.2322 61.2095 -59.3472 -176.6029 -59.3874 -179.944 62.8003 -176.6063 62.837 -54.4187 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00121 0.00140 0.00168 0.00224 0.00225 0.00253 0.00263 0.00317 0.00425 0.00458 0.00604 0.00781 0.00819 0.01254 0.01347 0.01487 0.01844 0.01890 0.01965 0.02133 0.02339 0.02356 0.02465 0.02544 0.02902 0.03019 0.03577 0.03826 0.03874 0.03991 0.04043 0.04329 0.04410 0.04467 0.04521 0.04567 0.04683 0.04764 0.05286 0.05471 0.05483 0.05586 0.05688 0.05785 0.05922 0.06039 0.06297 0.06432 0.06977 0.07178 0.07601 0.07964 0.08336 0.08480 0.09749 0.09836 0.10046 0.10296 0.11903 0.11973 0.12091 0.12277 0.12492 0.13122 0.13695 0.13796 0.14053 0.14194 0.14319 0.14495 0.14711 0.14757 0.14872 0.15708 0.15850 0.16044 0.17086 0.17768 0.17975 0.18971 0.19068 0.20523 0.20632 0.21061 0.21131 0.21967 0.22152 0.22726 0.23139 0.24276 0.24561 0.25165 0.25353 0.25393 0.25856 0.26718 0.27919 0.29541 0.29928 0.30088 0.30174 0.31483 0.31712 0.31866 0.32115 0.32235 0.32272 0.32289 0.32354 0.32432 0.32578 0.32619 0.32738 0.32843 0.33190 0.33321 0.33445 0.33511 0.33518 0.33668 0.33802 0.34005 0.34024 0.34180 0.34271 0.34497 0.34504 0.34670 0.34972 0.35107 0.35572 0.35639 0.37450 0.38149 0.40201 0.43500 0.49859 0.60913 0.80018 0.80278 0.83004 Angle between quadratic step and forces= 76.49 degrees. 1 2 0.00064217 0.00000046 0.00000032 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 2.55934 2.74435 2.30115 2.29237 2.29216 2.69191 2.65405 2.65389 2.85214 2.90380 2.86546 2.86740 2.89973 2.79634 2.04824 2.78299 2.04669 2.06991 2.06936 2.05979 2.06978 2.06868 2.06170 2.53752 2.05430 2.84961 2.84668 2.05710 2.05746 2.07310 2.06507 2.07314 2.07259 2.06016 2.07267 2.53632 2.81635 2.81651 2.81617 2.81709 2.91121 2.06837 2.07400 2.91117 2.06832 2.07405 2.90657 2.07159 2.06539 2.07160 2.06539 2.02541 2.17765 2.18052 1.91491 2.06008 2.09649 2.09142 2.01921 1.97435 2.15651 1.97525 2.08223 1.96095 2.02526 2.12441 2.00759 2.08345 2.04199 1.99097 1.93126 1.90924 1.96381 1.88133 1.88899 1.88690 1.92115 1.92054 1.96990 1.88232 1.88526 1.88209 2.21351 2.01936 2.05031 2.13110 1.93770 2.21439 2.10798 2.18231 1.99290 1.87463 1.91159 1.91096 1.91538 1.91730 1.93303 1.93346 1.95846 1.93209 1.88939 1.85797 1.88887 1.92416 1.98645 1.92267 1.88502 1.85729 1.88318 2.18316 1.89673 2.20329 2.18253 1.89684 2.20378 1.91515 1.92041 1.89989 1.94296 1.93310 1.85109 1.91383 1.92022 1.90081 1.94366 1.93240 1.85176 1.95268 1.90139 1.91254 1.90371 1.92346 1.86795 1.95213 1.90088 1.91287 1.90413 1.92349 1.86826 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3.13772 -0.00486 -0.00053 3.14008 2.10966 -0.00427 -2.11657 -1.03105 3.13821 1.02591 2.11573 -0.00527 -2.12284 -1.02679 3.13540 1.01782 0.01663 -3.13308 -3.12878 0.00469 0.23991 2.38348 -1.87817 -2.89719 -0.75363 1.26791 3.11597 -0.03063 -0.02950 3.10708 0.24835 2.39180 -1.86861 -2.88370 -0.74025 1.28253 -3.11881 0.02291 0.01453 -3.12693 -0.75813 1.34805 -2.89688 -2.88831 -0.78214 1.25612 1.33985 -2.83716 -0.79890 -0.76615 1.33987 -2.90478 -2.89564 -0.78963 1.24891 1.33166 -2.84550 -0.80697 1.06829 -1.03583 -3.08233 -1.03653 -3.14065 1.09603 -3.08239 1.09668 -0.94982 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.004867 0.000642 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.563641e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 702 A 678 A 678 1064 702 89 89 2015.0600755555 49 49 49 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= 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Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.251666 0.000000 3.457570 4.955906 0.000000 3.458014 4.991710 4.575228 0.000000 2.318630 4.047872 2.321537 2.321693 0.000000 3.616411 3.176250 6.166622 6.884834 5.873739 0.000000 3.731703 3.003374 6.852496 6.568767 6.040372 1.509288 0.000000 2.331107 2.409134 5.387690 5.397584 4.638183 1.536624 1.534469 0.000000 4.127136 3.138170 6.159851 7.537452 6.204388 1.516335 2.593927 2.641689 0.000000 4.541604 4.604515 6.703293 7.695642 6.663576 1.517364 2.622748 2.585595 2.531536 0.000000 4.741341 4.325914 7.959541 7.137005 6.976887 2.633787 1.479759 2.601329 3.893988 3.090545 0.000000 1.354345 1.217718 4.499656 4.518053 3.571005 2.628618 2.596202 1.472695 3.065821 3.861744 3.809455 0.000000 5.825480 5.140318 9.152945 7.925055 8.007403 3.816601 2.524815 3.816038 4.873698 4.297617 1.342796 4.836356 0.000000 1.452248 2.653296 2.916883 2.920437 1.424495 4.871481 4.951699 3.678504 5.081247 5.893051 6.027999 2.381302 7.005392 0.000000 6.970174 6.548105 10.279731 8.747596 9.062931 5.054704 3.893437 5.023603 6.223400 5.205584 2.479781 6.129475 1.507948 8.191012 0.000000 6.342412 5.150404 9.687411 8.395676 8.482421 4.447168 3.094945 4.502101 5.128660 5.239735 2.528823 5.201178 1.506401 7.327191 2.530688 0.000000 4.291337 6.252669 2.440491 3.478103 2.319169 7.542713 7.920980 6.418101 7.924606 7.988849 8.736383 5.621886 9.856749 3.701801 10.765329 10.522645 0.000000 4.290222 6.260454 3.477952 2.440489 2.319173 7.721098 7.848480 6.418803 8.265180 8.244856 8.523376 5.625089 9.537740 3.702478 10.358424 10.190384 1.342163 0.000000 5.612099 7.577598 3.141263 4.883327 3.763338 8.616948 9.144553 7.616419 8.952645 8.893791 9.947524 6.919540 11.120744 5.094159 11.989345 11.857431 1.490348 2.514379 0.000000 5.604941 7.589972 4.882730 3.141558 3.763603 8.960607 8.992776 7.609296 9.621686 9.399314 9.507303 6.920423 10.458681 5.095158 11.132247 11.169883 2.513882 1.490254 3.054730 0.000000 6.715805 8.722520 4.591236 5.219085 4.731693 9.867986 10.259984 8.754063 10.308891 10.142799 10.950065 8.061268 12.062112 6.144786 12.832243 12.818904 2.478827 2.820285 1.540546 2.550017 0.000000 6.545506 8.645034 5.213112 4.585240 4.734404 9.705579 9.919279 8.471435 10.349646 9.957933 10.430509 7.893568 11.467886 6.133248 12.102643 12.285312 2.818782 2.477581 2.550510 1.540524 1.538091 0.000000 3.172222 4.954639 1.213068 3.461241 1.404460 6.373518 6.828182 5.339566 6.593541 6.957512 7.808201 4.416787 8.947050 2.506708 9.994418 9.512332 1.490432 2.302999 2.658712 3.752835 3.910412 4.284888 0.000000 3.172624 4.972498 3.461217 1.212957 1.404378 6.732859 6.686977 5.344880 7.276639 7.455662 7.398617 4.426281 8.338315 2.508512 9.233669 8.874721 2.303346 1.490737 3.753467 2.659235 4.287831 3.908343 2.296871 0.000000 3.984352 2.625995 7.107429 6.727492 6.217009 2.177211 1.083881 2.189634 2.673907 3.507579 2.184637 2.686888 2.765197 4.975424 4.261834 2.763884 8.273458 8.178445 9.559689 9.365446 10.678822 10.386936 7.099438 6.911191 0.000000 2.434339 3.283788 5.356830 5.124417 4.545839 2.223132 2.244213 1.083062 3.516512 2.681731 2.776375 2.154790 4.044678 3.880422 5.000021 5.002279 6.064512 6.003145 7.206997 7.078314 8.265738 7.865474 5.180783 5.061862 3.093699 0.000000 4.092518 3.480694 5.504227 7.541775 5.932282 2.161175 3.470076 3.084060 1.095347 2.802861 4.759962 3.311656 5.845122 4.943304 7.148315 6.191146 7.446788 7.951891 8.351551 9.345436 9.773569 9.949233 6.098230 7.108794 3.652322 3.804615 0.000000 5.205899 4.100591 7.179498 8.600451 7.298933 2.145003 3.091010 3.525732 1.095058 2.756286 4.163695 4.106558 4.979426 6.169356 6.263840 5.148333 8.988378 9.345759 9.977961 10.692406 11.350869 11.396029 7.661195 8.363782 3.119746 4.344633 1.769737 0.000000 3.990224 2.463628 6.129665 7.261125 5.988061 2.180205 2.729738 2.832260 1.089991 3.488287 4.150404 2.805425 4.978617 4.722979 6.432437 4.957640 7.902919 8.178346 9.022751 9.560703 10.349780 10.404825 6.515511 7.075164 2.392846 3.862326 1.770564 1.768995 0.000000 5.549796 5.322010 7.698190 8.728995 7.710951 2.154733 3.076845 3.471730 2.816561 1.095280 3.343935 4.737755 4.330350 6.872022 5.151869 5.189158 9.068316 9.336050 9.955416 10.492338 11.221476 11.047472 8.008227 8.522896 3.833019 3.675495 3.210864 2.595227 3.801054 0.000000 4.580928 4.900082 6.173910 7.781473 6.490283 2.153859 3.503722 3.076139 2.746130 1.094697 4.127971 4.118907 5.371290 5.850862 6.272253 6.285581 7.590594 8.010222 8.358278 9.195378 9.670901 9.614872 6.564830 7.373345 4.318492 3.091595 2.569104 3.044215 3.768029 1.770031 0.000000 4.629473 5.027780 6.938425 7.469674 6.695150 2.186154 2.814173 2.712626 3.490705 1.091005 2.830341 4.120163 4.052656 6.059945 4.722168 5.237464 7.908098 8.046372 8.810118 9.077715 9.953879 9.622223 7.035090 7.303642 3.854823 2.404569 3.785629 3.782859 4.341900 1.768940 1.766426 0.000000 4.857798 4.917158 7.917371 7.143646 7.008024 2.896605 2.183274 2.803385 4.338216 2.866812 1.087087 4.164939 2.081287 6.239907 2.636828 3.488593 8.542649 8.337866 9.668844 9.240790 10.633341 10.056256 7.735732 7.348379 3.112952 2.569207 5.042931 4.636748 4.786215 3.209963 3.843870 2.243422 0.000000 2.085855 2.633926 2.646506 3.903704 2.064421 4.943917 5.229995 4.020652 4.827573 6.009058 6.471886 2.664745 7.467792 1.088572 8.751635 7.685677 4.068227 4.355245 5.313438 5.809742 6.499332 6.723537 2.671875 3.357161 5.153006 4.407799 4.552196 5.890542 4.398101 6.926766 5.862242 6.356399 6.756985 0.000000 2.085547 2.655048 3.900230 2.655464 2.065920 5.301025 5.083710 4.024952 5.538080 6.457947 6.083698 2.674307 6.894687 1.088759 8.072404 7.062979 4.357050 4.073328 5.809284 5.321874 6.686130 6.546145 3.356863 2.677565 4.946253 4.298813 5.577894 6.591642 5.024197 7.389667 6.569422 6.588723 6.410519 1.791747 0.000000 7.874939 7.288835 11.146749 9.804209 10.030206 5.593340 4.539139 5.806959 6.631913 5.647130 3.205735 6.947460 2.156657 9.104925 1.097038 2.794983 11.752124 11.393570 12.959659 12.197736 13.845633 13.147557 10.931106 10.265303 4.828701 5.864025 7.591395 6.493560 6.872536 5.381755 6.725352 5.253976 3.407058 9.595388 9.002241 0.000000 6.907299 6.820195 10.090456 8.638862 8.945735 5.058728 4.090560 4.991190 6.373742 4.942569 2.612047 6.216948 2.171169 8.207186 1.092787 3.483509 10.465849 10.075275 11.613674 10.785989 12.426419 11.657777 9.788493 9.065047 4.696075 4.748952 7.193790 6.462825 6.727094 4.949479 5.949021 4.267765 2.298538 8.817461 8.191599 1.774454 0.000000 7.299802 6.891634 10.684879 8.681098 9.262751 5.836453 4.537896 5.579639 6.999571 6.124189 3.206801 6.526311 2.155693 8.422009 1.097061 2.792065 10.991967 10.459363 12.263155 11.141794 13.007761 12.190840 10.292423 9.298377 4.780549 5.530279 7.934137 7.122060 7.088751 6.164065 7.175398 5.609392 3.410053 9.059492 8.177125 1.757500 1.774141 0.000000 6.682493 5.538222 10.097465 8.312761 8.676346 5.301115 3.851096 5.098081 6.017062 6.150765 3.240794 5.634869 2.148405 7.557449 2.784008 1.096768 10.744344 10.284688 12.127178 11.176510 12.990580 12.373134 9.808713 8.928498 3.467269 5.528004 7.057438 6.134289 5.742618 6.193318 7.184284 6.057205 4.116528 8.002251 7.150547 3.138680 3.787528 2.596111 0.000000 5.811409 4.334250 9.062034 8.045805 7.941145 3.994354 2.714503 4.084393 4.426339 5.031207 2.719434 4.576295 2.187237 6.693860 3.493844 1.090191 10.064424 9.806553 11.409634 10.880431 12.432310 12.009212 8.958699 8.457628 2.046995 4.785263 5.494813 4.492075 4.088793 5.038733 6.000554 5.223038 3.795366 6.939499 6.426973 3.802934 4.338653 3.802545 1.769332 0.000000 7.309938 6.028642 10.589440 9.482081 9.494923 5.036055 3.855352 5.349331 5.589347 5.679736 3.240939 6.121180 2.147359 8.315235 2.780179 1.096809 11.524722 11.236783 12.835191 12.232490 13.833330 13.320131 10.480983 9.934588 3.535861 5.865071 6.674381 5.395949 5.477493 5.418797 6.739046 5.732917 4.115451 8.608134 8.084158 2.595119 3.785649 3.130122 1.756638 1.768180 0.000000 6.001527 7.780605 3.014582 5.533015 4.119911 8.940619 9.560189 8.038817 9.097330 9.268661 10.482573 7.243549 11.672157 5.343183 12.630353 12.331160 2.129945 3.294889 1.094536 3.950665 2.190340 3.493337 2.870872 4.364533 9.906275 7.748633 8.414611 10.105673 9.125109 10.300887 8.668040 9.303946 10.271199 5.346857 6.087209 13.572806 12.304030 12.941897 12.638815 11.803067 13.288489 0.000000 5.688513 7.736441 3.317558 5.406115 4.198648 8.360101 8.996778 7.465563 8.754129 8.455414 9.741666 6.959347 10.965251 5.434280 11.778168 11.807137 2.117296 3.133907 1.097516 3.648552 2.185483 2.946764 3.034981 4.285046 9.516376 6.970960 8.109337 9.734087 8.956131 9.497550 7.848426 8.333367 9.367858 5.656464 6.259277 12.719444 11.324925 12.121282 12.146544 11.407018 12.747766 1.751336 0.000000 5.630947 7.626618 5.527117 2.997848 4.129937 8.842674 8.742938 7.438738 9.652325 9.241065 9.098525 6.887477 9.982488 5.322428 10.537275 10.747319 3.296310 2.129702 3.954228 1.094508 3.494016 2.190805 4.363922 2.867453 9.160416 6.819758 9.477820 10.702100 9.619683 10.320758 9.135995 8.810660 8.782962 6.177124 5.454954 11.616938 10.157888 10.484567 10.697177 10.555151 11.811827 4.923497 4.362282 0.000000 6.183498 7.994579 5.413840 3.341177 4.186708 9.670654 9.625462 8.282950 10.261419 10.226586 10.177504 7.460841 11.064603 5.467927 11.769780 11.668136 3.130863 2.117901 3.642517 1.097539 2.941763 2.184973 4.285241 3.041972 9.899155 7.839668 10.009813 11.346723 10.099280 11.315405 10.056626 9.946512 9.993396 6.139127 5.533408 12.843935 11.494106 11.712236 11.603594 11.342358 12.747830 4.350434 4.427058 1.751778 0.000000 7.080352 8.941808 4.876652 5.311767 4.909837 10.398129 10.733452 9.246305 10.753110 10.802547 11.487120 8.408030 12.558355 6.303079 13.385091 13.212740 2.856204 3.077021 2.161344 2.776397 1.096238 2.160901 4.184428 4.442409 11.056591 8.848471 10.231449 11.814863 10.691182 11.883050 10.360145 10.668670 11.255173 6.599235 6.732789 14.408967 13.049555 13.514880 13.336074 12.774216 14.245174 2.424675 3.062956 3.823369 2.747235 0.000000 7.607773 9.646128 5.299902 6.273095 5.717551 10.598858 11.076051 9.557929 11.036032 10.757656 11.743818 8.944370 12.889672 7.112943 13.622930 13.706097 3.411660 3.865813 2.167116 3.495622 1.092959 2.172919 4.777440 5.336774 11.546983 9.027035 10.440869 12.050326 11.145434 11.820017 10.214360 10.554425 11.365266 7.417968 7.713519 14.622490 13.160675 13.833555 13.913978 13.337371 14.702575 2.600438 2.431098 4.331781 3.887370 1.760092 0.000000 6.427074 8.622743 5.289035 4.852200 4.918715 9.324316 9.588468 8.148268 10.062166 9.425051 10.011530 7.751629 11.080483 6.256211 11.638787 12.006522 3.071494 2.850437 2.777066 2.160956 2.161221 1.096245 4.431884 4.174083 10.156885 7.442022 9.660106 11.072823 10.225660 10.499978 9.062637 9.018682 9.539608 6.884134 6.761523 12.665751 11.113607 11.774854 12.144043 11.793364 13.013071 3.824615 2.753847 2.427095 3.063182 3.062374 2.515437 0.000000 7.550051 9.627057 6.271023 5.298516 5.718708 10.727009 10.880886 9.460783 11.406721 10.969487 11.328661 8.890119 12.321795 7.109975 12.890429 13.143800 3.865342 3.411658 3.495989 2.167335 2.172936 1.092955 5.335639 4.777463 11.345431 8.828574 11.027977 12.454155 11.449209 12.057070 10.649369 10.588105 10.935675 7.724712 7.438286 13.949078 12.429327 12.920101 13.175701 12.903728 14.189343 4.331044 3.891288 2.598499 2.433234 2.514848 2.477557 1.760295 0.000000 C19H25NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;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/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1137,-.3792,-.499;1.7128,-1.0161,-1.9506;-2.7182,-2.3346,-.165;-2.1898,2.0439,-1.3823;-2.146,-.2459,-1.0011;3.322,-1.4902,.7465;3.8001,-.233,.0619;2.2989,-.4295,.3113;3.4224,-2.7981,-.0141;3.5004,-1.6566,2.2441;4.5137,.8585,.7613;1.3986,-.646,-.8339;5.5432,1.5795,.2886;-.8697,-.5556,-1.5529;6.1684,2.67,1.1215;6.1752,1.3991,-1.0669;-4.1182,-.3716,.2125;-3.9615,.9134,-.1418;-5.2723,-.9127,.9849;-4.906,2.0156,.1959;-6.4089,.1267,1.0183;-5.8806,1.5451,1.2922;-2.9562,-1.1527,-.2985;-2.6911,1.0452,-.9106;4.0694,-.3887,-.9764;1.8562,.1391,1.1199;2.6415,-3.4945,.3101;4.392,-3.2641,.1903;3.3321,-2.6623,-1.0918;4.5102,-2.0192,2.4644;2.788,-2.3943,2.6271;3.3478,-.7274,2.7951;4.1545,1.0923,1.7603;-.8572,-1.5896,-1.8929;-.6475,.1234,-2.3745;7.2343,2.4704,1.2873;5.6842,2.7749,2.0956;6.1099,3.6354,.6036;6.114,2.3314,-1.6413;5.7216,.6063,-1.6621;7.2425,1.171,-.959;-5.6089,-1.8564,.5443;-4.9366,-1.1548,2.0013;-4.3486,2.903,.512;-5.4522,2.3062,-.7106;-6.9276,.118,.0526;-7.1419,-.1564,1.7779;-5.3609,1.554,2.2574;-6.7128,2.2494,1.3699; 0.4622380 0.0894340 0.0842616 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= 678 RedAO= T EigKep= 2.03D-06 NBF= 678 NBsUse= 677 1.00D-06 EigRej= 9.55D-07 NBFU= 677 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= 680 680 680 680 680 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1095.11447476016 -1095.11447476 1 1.090394223048e+03 -6.582246511790e+03 2.381723920452e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414578430 LenY= 1414084924 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= 49. Will process 50 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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. 15289 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= 690000000 NMat= 147 IRICut= 367 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 5.23D-14 1.00D-09 XBig12= 2.64D+02 5.18D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 5.23D-14 1.00D-09 XBig12= 7.42D+01 1.79D+00. 147 vectors produced by pass 2 Test12= 5.23D-14 1.00D-09 XBig12= 7.20D-01 9.29D-02. 147 vectors produced by pass 3 Test12= 5.23D-14 1.00D-09 XBig12= 2.61D-03 5.39D-03. 147 vectors produced by pass 4 Test12= 5.23D-14 1.00D-09 XBig12= 7.90D-06 2.53D-04. 116 vectors produced by pass 5 Test12= 5.23D-14 1.00D-09 XBig12= 1.57D-08 8.28D-06. 39 vectors produced by pass 6 Test12= 5.23D-14 1.00D-09 XBig12= 2.11D-11 3.05D-07. 3 vectors produced by pass 7 Test12= 5.23D-14 1.00D-09 XBig12= 2.56D-14 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 893 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 329.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 356.206 23.605 354.382 -23.563 -20.294 278.806 350.074 25.353 397.978 -24.468 -30.558 305.070 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT122430.800S Wed Oct 9 21:53:57 2024 -19.17679 -19.13951 -19.13948 -19.11861 -14.37279 -10.31143 -10.31001 -10.31001 -10.27357 -10.20606 -10.20526 -10.19834 -10.18703 -10.18375 -10.17975 -10.17964 -10.17553 -10.16835 -10.16813 -10.16095 -10.15740 -10.15593 -10.15571 -10.15451 -1.11979 -1.09217 -1.07600 -1.03085 -0.97670 -0.88406 -0.86813 -0.80633 -0.79913 -0.76306 -0.74595 -0.72996 -0.69850 -0.68799 -0.68589 -0.67535 -0.65843 -0.63092 -0.61690 -0.57778 -0.57048 -0.55530 -0.55367 -0.53526 -0.51217 -0.49985 -0.49657 -0.48978 -0.48239 -0.47485 -0.46961 -0.46275 -0.45566 -0.44804 -0.43955 -0.43572 -0.43168 -0.42880 -0.42102 -0.41865 -0.41413 -0.40646 -0.40171 -0.39663 -0.39307 -0.38785 -0.38248 -0.37875 -0.37731 -0.36818 -0.36289 -0.35143 -0.33966 -0.33723 -0.33270 -0.32858 -0.32094 -0.32049 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.060038 -0.364746 -0.380069 -0.380169 0.212805 0.303316 0.491107 -0.228960 -0.578459 -0.582505 -0.156374 -0.036667 0.158438 -0.389434 -0.639120 -0.762714 0.680931 0.671470 -0.743884 -0.720615 -0.302668 -0.323535 -0.096395 -0.042743 0.165171 0.187129 0.155841 0.158561 0.160273 0.158120 0.161086 0.148572 0.129820 0.226210 0.229648 0.157971 0.148107 0.156286 0.160826 0.150907 0.161533 0.191914 0.200730 0.193488 0.200183 0.168863 0.164852 0.169577 0.165363 -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 O O O O N C C C C C C C C C C C C C C C C C C C -0.060038 -0.364746 -0.380069 -0.380169 0.212805 0.303316 0.656278 -0.041831 -0.103784 -0.114727 -0.026554 -0.036667 0.158438 0.066424 -0.176756 -0.289449 0.680931 0.671470 -0.351240 -0.326944 0.031047 0.011405 -0.096395 -0.042743 0.00000 -1.30670918e+00 5.82073660e-01 1.53276608e+00 3.56205628e+02 2.36050028e+01 3.54382204e+02 -2.35626353e+01 -2.02944033e+01 2.78805517e+02 -0.0007 -0.0003 0.0006 3.2024 5.1649 11.5640 16.7161 22.5172 24.5348 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.1848 22.3981 23.9472 29.2132 45.2067 74.3087 83.9474 103.3775 116.8846 123.5548 131.8840 134.3758 142.2455 171.0224 187.6005 190.5045 225.2274 229.9946 233.7557 255.4822 269.9025 288.7768 294.4189 304.9219 313.7374 340.5125 355.1184 363.3819 401.3535 439.7359 442.4844 458.0934 465.4304 483.4344 510.6185 518.2162 551.3493 554.2994 612.6788 657.5293 662.3028 727.2545 751.9115 763.0187 773.1163 779.4512 834.8080 840.4720 841.9644 848.8781 873.7718 881.0378 914.3621 919.8792 940.6993 946.4490 968.7981 974.2001 979.2606 980.2509 986.6216 1000.3359 1012.1013 1037.2973 1063.2476 1070.3718 1087.9575 1088.8923 1096.9772 1098.8927 1100.6250 1130.7558 1150.6888 1162.1937 1172.2479 1182.8251 1186.4006 1213.2189 1230.3775 1248.0222 1255.3147 1259.8205 1291.4081 1314.7159 1349.5292 1350.3584 1361.7374 1363.9249 1379.1120 1390.9777 1408.9944 1411.4126 1412.9763 1415.7795 1416.2598 1424.3442 1435.7099 1451.1340 1454.6769 1455.6115 1460.7231 1476.5005 1477.5517 1479.5114 1480.4573 1482.8193 1485.0847 1485.7462 1485.8596 1496.2437 1504.5015 1705.1214 1707.6363 1714.7877 1716.4536 1802.0435 3000.1536 3008.4564 3013.3060 3013.4435 3017.1669 3018.1296 3021.6432 3024.4953 3042.1437 3046.6940 3059.1528 3060.8090 3069.7861 3074.3328 3074.8963 3076.2756 3090.7593 3100.9587 3110.1530 3115.1240 3122.5775 3136.9093 3162.6029 3163.4850 3172.8113 4.4178 4.7507 4.3534 3.7527 4.6136 3.6243 4.1768 3.1379 3.7708 4.7099 3.7136 1.1899 2.9327 2.9289 1.2426 1.5193 3.9481 4.0329 1.8467 1.5935 2.9451 1.9751 4.1616 2.5092 2.5840 5.6032 3.4880 2.9896 2.4837 2.9351 2.6255 2.9215 3.0065 3.3678 4.3261 3.3140 3.0050 3.2474 6.6455 4.0484 5.9846 4.2433 4.8223 4.8374 4.2309 5.7273 3.5381 2.2409 3.4864 2.1495 2.6975 1.5793 1.6272 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Gaussian 16 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H25NO4)] 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 0 0 306.2075999999998 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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 Tetramethrin_1R CONF167 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 48 49 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 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 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 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 702 A 678 A 678 1064 702 89 89 2015.0600755555 49 49 49 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 -0.0478309811 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.251666 0.000000 3.457570 4.955906 0.000000 3.458014 4.991710 4.575228 0.000000 2.318630 4.047872 2.321537 2.321693 0.000000 3.616411 3.176250 6.166622 6.884834 5.873739 0.000000 3.731703 3.003374 6.852496 6.568767 6.040372 1.509288 0.000000 2.331107 2.409134 5.387690 5.397584 4.638183 1.536624 1.534469 0.000000 4.127136 3.138170 6.159851 7.537452 6.204388 1.516335 2.593927 2.641689 0.000000 4.541604 4.604515 6.703293 7.695642 6.663576 1.517364 2.622748 2.585595 2.531536 0.000000 4.741341 4.325914 7.959541 7.137005 6.976887 2.633787 1.479759 2.601329 3.893988 3.090545 0.000000 1.354345 1.217718 4.499656 4.518053 3.571005 2.628618 2.596202 1.472695 3.065821 3.861744 3.809455 0.000000 5.825480 5.140318 9.152945 7.925055 8.007403 3.816601 2.524815 3.816038 4.873698 4.297617 1.342796 4.836356 0.000000 1.452248 2.653296 2.916883 2.920437 1.424495 4.871481 4.951699 3.678504 5.081247 5.893051 6.027999 2.381302 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;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/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1137,-.3792,-.499;1.7128,-1.0161,-1.9506;-2.7182,-2.3346,-.165;-2.1898,2.0439,-1.3823;-2.146,-.2459,-1.0011;3.322,-1.4902,.7465;3.8001,-.233,.0619;2.2989,-.4295,.3113;3.4224,-2.7981,-.0141;3.5004,-1.6566,2.2441;4.5137,.8585,.7613;1.3986,-.646,-.8339;5.5432,1.5795,.2886;-.8697,-.5556,-1.5529;6.1684,2.67,1.1215;6.1752,1.3991,-1.0669;-4.1182,-.3716,.2125;-3.9615,.9134,-.1418;-5.2723,-.9127,.9849;-4.906,2.0156,.1959;-6.4089,.1267,1.0183;-5.8806,1.5451,1.2922;-2.9562,-1.1527,-.2985;-2.6911,1.0452,-.9106;4.0694,-.3887,-.9764;1.8562,.1391,1.1199;2.6415,-3.4945,.3101;4.392,-3.2641,.1903;3.3321,-2.6623,-1.0918;4.5102,-2.0192,2.4644;2.788,-2.3943,2.6271;3.3478,-.7274,2.7951;4.1545,1.0923,1.7603;-.8572,-1.5896,-1.8929;-.6475,.1234,-2.3745;7.2343,2.4704,1.2873;5.6842,2.7749,2.0956;6.1099,3.6354,.6036;6.114,2.3314,-1.6413;5.7216,.6063,-1.6621;7.2425,1.171,-.959;-5.6089,-1.8564,.5443;-4.9366,-1.1548,2.0013;-4.3486,2.903,.512;-5.4522,2.3062,-.7106;-6.9276,.118,.0526;-7.1419,-.1564,1.7779;-5.3609,1.554,2.2574;-6.7128,2.2494,1.3699; 0.4622380 0.0894340 0.0842616 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= 678 RedAO= T EigKep= 2.03D-06 NBF= 678 NBsUse= 677 1.00D-06 EigRej= 9.55D-07 NBFU= 677 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= 680 680 680 680 680 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1095.11447476017 -1095.11447476 1 1.090394223805e+03 -6.582246515806e+03 2.381723923710e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414578430 LenY= 1414084924 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.42844 0.43568 0.43695 0.44146 0.45127 0.45344 0.45896 0.46979 0.47121 0.47429 0.48002 0.48732 0.49454 0.50347 0.51125 0.51718 0.52385 0.52892 0.54045 0.54588 0.55378 0.55960 0.56629 0.56726 0.57125 0.57241 0.58374 0.58624 0.58991 0.59438 0.61160 0.61563 0.62132 0.62365 0.62683 0.62781 0.63375 0.63727 0.64196 0.65022 0.65109 0.65360 0.65656 0.66394 0.66453 0.67133 0.67273 0.67660 0.67913 0.68251 0.68925 0.69170 0.69673 0.70103 0.70520 0.70793 0.71132 0.71486 0.71920 0.72418 0.72771 0.73242 0.73278 0.73735 0.73969 0.74126 0.74159 0.74874 0.75241 0.76133 0.76150 0.76588 0.76821 0.77039 0.77891 0.78470 0.78626 0.79352 0.80020 0.81637 0.82082 0.82401 0.83795 0.84304 0.85427 0.85871 0.88077 0.88466 0.90376 0.90927 0.91521 0.92777 0.93210 0.94161 0.94586 0.95058 0.97020 0.97418 0.98844 0.99621 1.00393 1.01679 1.02298 1.02654 1.03476 1.03931 1.05362 1.07027 1.08251 1.08635 1.09638 1.10408 1.10987 1.11308 1.12371 1.13555 1.14200 1.14971 1.15517 1.16070 1.17486 1.18185 1.19723 1.19976 1.20767 1.21769 1.21938 1.24019 1.24636 1.25719 1.26278 1.27287 1.28060 1.30147 1.30758 1.31548 1.32796 1.34916 1.35130 1.36054 1.37107 1.37912 1.38760 1.39843 1.40326 1.40564 1.41955 1.42380 1.44122 1.44757 1.45670 1.46501 1.46906 1.47277 1.47501 1.47987 1.50035 1.50235 1.50702 1.51479 1.52289 1.52377 1.52815 1.55482 1.56028 1.56428 1.56747 1.57377 1.57843 1.58662 1.58798 1.59336 1.59502 1.60081 1.60753 1.61605 1.62056 1.62938 1.63463 1.63807 1.64150 1.65187 1.66067 1.66127 1.66690 1.67551 1.68018 1.68508 1.69410 1.69741 1.70411 1.71288 1.71884 1.72051 1.72548 1.72791 1.73869 1.74573 1.74772 1.75200 1.75941 1.76312 1.77447 1.77941 1.78750 1.79163 1.80144 1.80938 1.82344 1.82950 1.83347 1.83600 1.85280 1.85402 1.86733 1.88219 1.88784 1.89341 1.90266 1.91064 1.91434 1.92836 1.93313 1.95468 1.96401 1.96676 1.97530 1.98452 1.99382 2.00041 2.00603 2.02145 2.03894 2.04109 2.04743 2.05474 2.06068 2.08799 2.09437 2.10066 2.11005 2.13325 2.14186 2.14532 2.16536 2.17418 2.18089 2.18585 2.18873 2.21291 2.21752 2.22311 2.22844 2.24561 2.25426 2.26283 2.28082 2.28643 2.29276 2.30890 2.32489 2.33282 2.34243 2.34845 2.36711 2.39021 2.40520 2.41851 2.42292 2.43768 2.44994 2.45402 2.46510 2.46916 2.48511 2.50136 2.50701 2.51151 2.51480 2.51838 2.52084 2.53180 2.54060 2.54747 2.54947 2.55136 2.55750 2.55871 2.56749 2.57933 2.59283 2.59816 2.59929 2.61768 2.61917 2.63597 2.63703 2.65098 2.66361 2.66739 2.68367 2.69038 2.69979 2.71510 2.72136 2.72864 2.73747 2.74647 2.75733 2.76348 2.76761 2.77187 2.77692 2.78449 2.78801 2.81139 2.81911 2.82685 2.82766 2.83423 2.85356 2.85968 2.86794 2.87160 2.87951 2.88329 2.89069 2.89987 2.90896 2.91238 2.92256 2.93344 2.94099 2.94242 2.95202 2.96955 2.97229 2.99016 3.00496 3.03359 3.04748 3.06456 3.06954 3.08172 3.09229 3.10006 3.10934 3.11268 3.12989 3.16426 3.17927 3.18798 3.20900 3.21380 3.22725 3.24455 3.25129 3.30123 3.30933 3.34143 3.35134 3.36000 3.36660 3.40239 3.41236 3.45512 3.47607 3.48872 3.53391 3.56351 3.58299 3.61577 3.65445 3.66476 3.69991 3.72047 3.74248 3.76822 3.77745 3.78985 3.80098 3.82855 3.83472 3.83810 3.83899 3.84214 3.84402 3.85252 3.85654 3.85868 3.89844 3.91633 3.93098 4.01404 4.08357 4.13858 4.15024 4.16309 4.19230 4.23637 4.26725 4.28101 4.30874 4.31357 4.40539 4.48493 4.56629 4.59593 4.96182 5.01870 5.04844 5.06353 5.07093 5.10130 5.23731 5.26977 5.28243 5.39159 5.64861 5.74503 5.78957 5.88486 23.64887 23.69668 23.80863 23.84032 23.84765 23.85184 23.86236 23.88118 23.89135 23.93261 23.94028 23.94856 23.95654 23.97587 23.99488 23.99700 24.01581 24.19751 24.24928 35.54843 49.91834 49.99614 50.02225 50.06434 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.060038 -0.364747 -0.380070 -0.380169 0.212805 0.303316 0.491107 -0.228960 -0.578460 -0.582505 -0.156374 -0.036666 0.158439 -0.389434 -0.639120 -0.762714 0.680930 0.671471 -0.743884 -0.720615 -0.302668 -0.323535 -0.096395 -0.042743 0.165171 0.187129 0.155841 0.158561 0.160273 0.158120 0.161086 0.148572 0.129820 0.226210 0.229648 0.157971 0.148107 0.156286 0.160826 0.150907 0.161533 0.191914 0.200730 0.193488 0.200183 0.168863 0.164852 0.169577 0.165363 -0.00000 -3.3213 1.4795 3.8959 5.3290 -100.3961 -155.7636 -145.2200 -3.3814 -0.1823 2.1281 33.3972 -21.9704 -11.4268 -3.3814 -0.1823 2.1281 -153.1152 8.1023 5.8696 27.0339 51.7399 29.6094 -22.8259 -2.3119 13.7242 -17.5819 -13114.8476 -2228.9561 -1208.5964 -20.8702 -206.9600 -60.2733 19.1680 20.1831 -2.1163 -2741.6072 -2619.5971 -571.8425 -8.9063 -22.4045 39.9701 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ21 APULGAR 2024-10-09T00:00:00.000 0 Wavefunction Tetramethrin_1R CONF167 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1095.1144748 RMSD=3.930e-09 Dipole=-1.2814255,-0.4754823,-1.5898236 Quadrupole=24.8809258,-16.4706403,-8.4102854,-0.8841723,1.7136299,1.5309519 PG=C01[X(C19H25N1O4)] 0 0.2011926414 0.3415285956 0.4896799383 0 1.7817444145 0.8481256868 2.011263337 0 -2.4472977087 2.5181754129 0.0396793003 0 -2.3256716899 -1.8883968602 1.2644396664 0 -2.0815686417 0.3903528889 0.8929956571 0 3.5393739144 1.1907004179 -0.6120833801 0 3.8848134655 -0.1007348262 0.0885003967 0 2.4164512409 0.215773089 -0.2250741821 0 3.7113649065 2.4864950408 0.1564261365 0 3.7954773008 1.3419106092 -2.1000153375 0 4.5381278581 -1.2461981177 -0.5829019582 0 1.4875995704 0.5042072037 0.8807603253 0 5.4848777019 -2.047491386 -0.068417637 0 -0.8097649587 0.5966007155 1.5005834949 0 6.0560604445 -3.184925781 -0.8770584694 0 6.0698068103 -1.9182190226 1.3137506362 0 -3.9827564323 0.6739847889 -0.4045335597 0 -3.9453202767 -0.6194025337 -0.04795463 0 -5.0550249313 1.305906861 -1.2243217409 0 -4.959693263 -1.6421663349 -0.4298707248 0 -6.2688640015 0.3611954278 -1.3103263283 0 -5.8448661704 -1.0950597513 -1.5658094875 0 -2.7850950665 1.3592054742 0.1589085897 0 -2.7242170234 -0.8527425271 0.7746976378 0 4.1203313827 0.0331150071 1.1379829773 0 1.965131502 -0.3155669021 -1.0539364439 0 3.0037360199 3.2432874581 -0.1989784102 0 4.723295514 2.8729315281 -0.0042474872 0 3.5638050873 2.3585706654 1.2287799971 0 4.8397229327 1.6221068951 -2.2751697385 0 3.1619523632 2.1344137863 -2.5110475419 0 3.5928458519 0.4278471225 -2.6601224353 0 4.205053147 -1.4506068902 -1.5973167502 0 -0.7290312412 1.6263640874 1.8441806152 0 -0.6786527939 -0.0978690205 2.3287846649 0 7.1407513758 -3.0717192947 -0.9958913015 0 5.6077948454 -3.2507221012 -1.871499302 0 5.8977731233 -4.1423340571 -0.3653391905 0 5.9090395785 -2.8424843768 1.88189403 0 5.6559791597 -1.0913684809 1.8913163342 0 7.1557445426 -1.7766819962 1.2529514337 0 -5.3335080695 2.2737286506 -0.7956290631 0 -4.6571434621 1.5200596066 -2.2245069754 0 -4.4622383967 -2.5715412463 -0.7244014517 0 -5.5663625961 -1.8877032235 0.4511835523 0 -6.8266704654 0.4118409499 -0.3679762603 0 -6.9431380987 0.7021505723 -2.1000495179 0 -5.2861383947 -1.1460032113 -2.5076067352 0 -6.7267204073 -1.7302307167 -1.6817488187 Gaussian 16 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H25NO4)] 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 0 0 306.2075999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;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/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2012,.3415,.4897;1.7817,.8481,2.0113;-2.4473,2.5182,.0397;-2.3257,-1.8884,1.2644;-2.0816,.3904,.893;3.5394,1.1907,-.6121;3.8848,-.1007,.0885;2.4165,.2158,-.2251;3.7114,2.4865,.1564;3.7955,1.3419,-2.1;4.5381,-1.2462,-.5829;1.4876,.5042,.8808;5.4849,-2.0475,-.0684;-.8098,.5966,1.5006;6.0561,-3.1849,-.8771;6.0698,-1.9182,1.3138;-3.9828,.674,-.4045;-3.9453,-.6194,-.048;-5.055,1.3059,-1.2243;-4.9597,-1.6422,-.4299;-6.2689,.3612,-1.3103;-5.8449,-1.0951,-1.5658;-2.7851,1.3592,.1589;-2.7242,-.8527,.7747;4.1203,.0331,1.138;1.9651,-.3156,-1.0539;3.0037,3.2433,-.199;4.7233,2.8729,-.0042;3.5638,2.3586,1.2288;4.8397,1.6221,-2.2752;3.162,2.1344,-2.511;3.5928,.4278,-2.6601;4.2051,-1.4506,-1.5973;-.729,1.6264,1.8442;-.6787,-.0979,2.3288;7.1408,-3.0717,-.9959;5.6078,-3.2507,-1.8715;5.8978,-4.1423,-.3653;5.909,-2.8425,1.8819;5.656,-1.0914,1.8913;7.1557,-1.7767,1.253;-5.3335,2.2737,-.7956;-4.6571,1.5201,-2.2245;-4.4622,-2.5715,-.7244;-5.5664,-1.8877,.4512;-6.8267,.4118,-.368;-6.9431,.7022,-2.1;-5.2861,-1.146,-2.5076;-6.7267,-1.7302,-1.6817; 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 Tetramethrin_1R CONF167 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 48 49 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 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 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 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 702 A 678 A 678 1064 702 89 89 2015.0600755555 49 49 49 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 -0.0478309811 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.251666 0.000000 3.457570 4.955906 0.000000 3.458014 4.991710 4.575228 0.000000 2.318630 4.047872 2.321537 2.321693 0.000000 3.616411 3.176250 6.166622 6.884834 5.873739 0.000000 3.731703 3.003374 6.852496 6.568767 6.040372 1.509288 0.000000 2.331107 2.409134 5.387690 5.397584 4.638183 1.536624 1.534469 0.000000 4.127136 3.138170 6.159851 7.537452 6.204388 1.516335 2.593927 2.641689 0.000000 4.541604 4.604515 6.703293 7.695642 6.663576 1.517364 2.622748 2.585595 2.531536 0.000000 4.741341 4.325914 7.959541 7.137005 6.976887 2.633787 1.479759 2.601329 3.893988 3.090545 0.000000 1.354345 1.217718 4.499656 4.518053 3.571005 2.628618 2.596202 1.472695 3.065821 3.861744 3.809455 0.000000 5.825480 5.140318 9.152945 7.925055 8.007403 3.816601 2.524815 3.816038 4.873698 4.297617 1.342796 4.836356 0.000000 1.452248 2.653296 2.916883 2.920437 1.424495 4.871481 4.951699 3.678504 5.081247 5.893051 6.027999 2.381302 7.005392 0.000000 6.970174 6.548105 10.279731 8.747596 9.062931 5.054704 3.893437 5.023603 6.223400 5.205584 2.479781 6.129475 1.507948 8.191012 0.000000 6.342412 5.150404 9.687411 8.395676 8.482421 4.447168 3.094945 4.502101 5.128660 5.239735 2.528823 5.201178 1.506401 7.327191 2.530688 0.000000 4.291337 6.252669 2.440491 3.478103 2.319169 7.542713 7.920980 6.418101 7.924606 7.988849 8.736383 5.621886 9.856749 3.701801 10.765329 10.522645 0.000000 4.290222 6.260454 3.477952 2.440489 2.319173 7.721098 7.848480 6.418803 8.265180 8.244856 8.523376 5.625089 9.537740 3.702478 10.358424 10.190384 1.342163 0.000000 5.612099 7.577598 3.141263 4.883327 3.763338 8.616948 9.144553 7.616419 8.952645 8.893791 9.947524 6.919540 11.120744 5.094159 11.989345 11.857431 1.490348 2.514379 0.000000 5.604941 7.589972 4.882730 3.141558 3.763603 8.960607 8.992776 7.609296 9.621686 9.399314 9.507303 6.920423 10.458681 5.095158 11.132247 11.169883 2.513882 1.490254 3.054730 0.000000 6.715805 8.722520 4.591236 5.219085 4.731693 9.867986 10.259984 8.754063 10.308891 10.142799 10.950065 8.061268 12.062112 6.144786 12.832243 12.818904 2.478827 2.820285 1.540546 2.550017 0.000000 6.545506 8.645034 5.213112 4.585240 4.734404 9.705579 9.919279 8.471435 10.349646 9.957933 10.430509 7.893568 11.467886 6.133248 12.102643 12.285312 2.818782 2.477581 2.550510 1.540524 1.538091 0.000000 3.172222 4.954639 1.213068 3.461241 1.404460 6.373518 6.828182 5.339566 6.593541 6.957512 7.808201 4.416787 8.947050 2.506708 9.994418 9.512332 1.490432 2.302999 2.658712 3.752835 3.910412 4.284888 0.000000 3.172624 4.972498 3.461217 1.212957 1.404378 6.732859 6.686977 5.344880 7.276639 7.455662 7.398617 4.426281 8.338315 2.508512 9.233669 8.874721 2.303346 1.490737 3.753467 2.659235 4.287831 3.908343 2.296871 0.000000 3.984352 2.625995 7.107429 6.727492 6.217009 2.177211 1.083881 2.189634 2.673907 3.507579 2.184637 2.686888 2.765197 4.975424 4.261834 2.763884 8.273458 8.178445 9.559689 9.365446 10.678822 10.386936 7.099438 6.911191 0.000000 2.434339 3.283788 5.356830 5.124417 4.545839 2.223132 2.244213 1.083062 3.516512 2.681731 2.776375 2.154790 4.044678 3.880422 5.000021 5.002279 6.064512 6.003145 7.206997 7.078314 8.265738 7.865474 5.180783 5.061862 3.093699 0.000000 4.092518 3.480694 5.504227 7.541775 5.932282 2.161175 3.470076 3.084060 1.095347 2.802861 4.759962 3.311656 5.845122 4.943304 7.148315 6.191146 7.446788 7.951891 8.351551 9.345436 9.773569 9.949233 6.098230 7.108794 3.652322 3.804615 0.000000 5.205899 4.100591 7.179498 8.600451 7.298933 2.145003 3.091010 3.525732 1.095058 2.756286 4.163695 4.106558 4.979426 6.169356 6.263840 5.148333 8.988378 9.345759 9.977961 10.692406 11.350869 11.396029 7.661195 8.363782 3.119746 4.344633 1.769737 0.000000 3.990224 2.463628 6.129665 7.261125 5.988061 2.180205 2.729738 2.832260 1.089991 3.488287 4.150404 2.805425 4.978617 4.722979 6.432437 4.957640 7.902919 8.178346 9.022751 9.560703 10.349780 10.404825 6.515511 7.075164 2.392846 3.862326 1.770564 1.768995 0.000000 5.549796 5.322010 7.698190 8.728995 7.710951 2.154733 3.076845 3.471730 2.816561 1.095280 3.343935 4.737755 4.330350 6.872022 5.151869 5.189158 9.068316 9.336050 9.955416 10.492338 11.221476 11.047472 8.008227 8.522896 3.833019 3.675495 3.210864 2.595227 3.801054 0.000000 4.580928 4.900082 6.173910 7.781473 6.490283 2.153859 3.503722 3.076139 2.746130 1.094697 4.127971 4.118907 5.371290 5.850862 6.272253 6.285581 7.590594 8.010222 8.358278 9.195378 9.670901 9.614872 6.564830 7.373345 4.318492 3.091595 2.569104 3.044215 3.768029 1.770031 0.000000 4.629473 5.027780 6.938425 7.469674 6.695150 2.186154 2.814173 2.712626 3.490705 1.091005 2.830341 4.120163 4.052656 6.059945 4.722168 5.237464 7.908098 8.046372 8.810118 9.077715 9.953879 9.622223 7.035090 7.303642 3.854823 2.404569 3.785629 3.782859 4.341900 1.768940 1.766426 0.000000 4.857798 4.917158 7.917371 7.143646 7.008024 2.896605 2.183274 2.803385 4.338216 2.866812 1.087087 4.164939 2.081287 6.239907 2.636828 3.488593 8.542649 8.337866 9.668844 9.240790 10.633341 10.056256 7.735732 7.348379 3.112952 2.569207 5.042931 4.636748 4.786215 3.209963 3.843870 2.243422 0.000000 2.085855 2.633926 2.646506 3.903704 2.064421 4.943917 5.229995 4.020652 4.827573 6.009058 6.471886 2.664745 7.467792 1.088572 8.751635 7.685677 4.068227 4.355245 5.313438 5.809742 6.499332 6.723537 2.671875 3.357161 5.153006 4.407799 4.552196 5.890542 4.398101 6.926766 5.862242 6.356399 6.756985 0.000000 2.085547 2.655048 3.900230 2.655464 2.065920 5.301025 5.083710 4.024952 5.538080 6.457947 6.083698 2.674307 6.894687 1.088759 8.072404 7.062979 4.357050 4.073328 5.809284 5.321874 6.686130 6.546145 3.356863 2.677565 4.946253 4.298813 5.577894 6.591642 5.024197 7.389667 6.569422 6.588723 6.410519 1.791747 0.000000 7.874939 7.288835 11.146749 9.804209 10.030206 5.593340 4.539139 5.806959 6.631913 5.647130 3.205735 6.947460 2.156657 9.104925 1.097038 2.794983 11.752124 11.393570 12.959659 12.197736 13.845633 13.147557 10.931106 10.265303 4.828701 5.864025 7.591395 6.493560 6.872536 5.381755 6.725352 5.253976 3.407058 9.595388 9.002241 0.000000 6.907299 6.820195 10.090456 8.638862 8.945735 5.058728 4.090560 4.991190 6.373742 4.942569 2.612047 6.216948 2.171169 8.207186 1.092787 3.483509 10.465849 10.075275 11.613674 10.785989 12.426419 11.657777 9.788493 9.065047 4.696075 4.748952 7.193790 6.462825 6.727094 4.949479 5.949021 4.267765 2.298538 8.817461 8.191599 1.774454 0.000000 7.299802 6.891634 10.684879 8.681098 9.262751 5.836453 4.537896 5.579639 6.999571 6.124189 3.206801 6.526311 2.155693 8.422009 1.097061 2.792065 10.991967 10.459363 12.263155 11.141794 13.007761 12.190840 10.292423 9.298377 4.780549 5.530279 7.934137 7.122060 7.088751 6.164065 7.175398 5.609392 3.410053 9.059492 8.177125 1.757500 1.774141 0.000000 6.682493 5.538222 10.097465 8.312761 8.676346 5.301115 3.851096 5.098081 6.017062 6.150765 3.240794 5.634869 2.148405 7.557449 2.784008 1.096768 10.744344 10.284688 12.127178 11.176510 12.990580 12.373134 9.808713 8.928498 3.467269 5.528004 7.057438 6.134289 5.742618 6.193318 7.184284 6.057205 4.116528 8.002251 7.150547 3.138680 3.787528 2.596111 0.000000 5.811409 4.334250 9.062034 8.045805 7.941145 3.994354 2.714503 4.084393 4.426339 5.031207 2.719434 4.576295 2.187237 6.693860 3.493844 1.090191 10.064424 9.806553 11.409634 10.880431 12.432310 12.009212 8.958699 8.457628 2.046995 4.785263 5.494813 4.492075 4.088793 5.038733 6.000554 5.223038 3.795366 6.939499 6.426973 3.802934 4.338653 3.802545 1.769332 0.000000 7.309938 6.028642 10.589440 9.482081 9.494923 5.036055 3.855352 5.349331 5.589347 5.679736 3.240939 6.121180 2.147359 8.315235 2.780179 1.096809 11.524722 11.236783 12.835191 12.232490 13.833330 13.320131 10.480983 9.934588 3.535861 5.865071 6.674381 5.395949 5.477493 5.418797 6.739046 5.732917 4.115451 8.608134 8.084158 2.595119 3.785649 3.130122 1.756638 1.768180 0.000000 6.001527 7.780605 3.014582 5.533015 4.119911 8.940619 9.560189 8.038817 9.097330 9.268661 10.482573 7.243549 11.672157 5.343183 12.630353 12.331160 2.129945 3.294889 1.094536 3.950665 2.190340 3.493337 2.870872 4.364533 9.906275 7.748633 8.414611 10.105673 9.125109 10.300887 8.668040 9.303946 10.271199 5.346857 6.087209 13.572806 12.304030 12.941897 12.638815 11.803067 13.288489 0.000000 5.688513 7.736441 3.317558 5.406115 4.198648 8.360101 8.996778 7.465563 8.754129 8.455414 9.741666 6.959347 10.965251 5.434280 11.778168 11.807137 2.117296 3.133907 1.097516 3.648552 2.185483 2.946764 3.034981 4.285046 9.516376 6.970960 8.109337 9.734087 8.956131 9.497550 7.848426 8.333367 9.367858 5.656464 6.259277 12.719444 11.324925 12.121282 12.146544 11.407018 12.747766 1.751336 0.000000 5.630947 7.626618 5.527117 2.997848 4.129937 8.842674 8.742938 7.438738 9.652325 9.241065 9.098525 6.887477 9.982488 5.322428 10.537275 10.747319 3.296310 2.129702 3.954228 1.094508 3.494016 2.190805 4.363922 2.867453 9.160416 6.819758 9.477820 10.702100 9.619683 10.320758 9.135995 8.810660 8.782962 6.177124 5.454954 11.616938 10.157888 10.484567 10.697177 10.555151 11.811827 4.923497 4.362282 0.000000 6.183498 7.994579 5.413840 3.341177 4.186708 9.670654 9.625462 8.282950 10.261419 10.226586 10.177504 7.460841 11.064603 5.467927 11.769780 11.668136 3.130863 2.117901 3.642517 1.097539 2.941763 2.184973 4.285241 3.041972 9.899155 7.839668 10.009813 11.346723 10.099280 11.315405 10.056626 9.946512 9.993396 6.139127 5.533408 12.843935 11.494106 11.712236 11.603594 11.342358 12.747830 4.350434 4.427058 1.751778 0.000000 7.080352 8.941808 4.876652 5.311767 4.909837 10.398129 10.733452 9.246305 10.753110 10.802547 11.487120 8.408030 12.558355 6.303079 13.385091 13.212740 2.856204 3.077021 2.161344 2.776397 1.096238 2.160901 4.184428 4.442409 11.056591 8.848471 10.231449 11.814863 10.691182 11.883050 10.360145 10.668670 11.255173 6.599235 6.732789 14.408967 13.049555 13.514880 13.336074 12.774216 14.245174 2.424675 3.062956 3.823369 2.747235 0.000000 7.607773 9.646128 5.299902 6.273095 5.717551 10.598858 11.076051 9.557929 11.036032 10.757656 11.743818 8.944370 12.889672 7.112943 13.622930 13.706097 3.411660 3.865813 2.167116 3.495622 1.092959 2.172919 4.777440 5.336774 11.546983 9.027035 10.440869 12.050326 11.145434 11.820017 10.214360 10.554425 11.365266 7.417968 7.713519 14.622490 13.160675 13.833555 13.913978 13.337371 14.702575 2.600438 2.431098 4.331781 3.887370 1.760092 0.000000 6.427074 8.622743 5.289035 4.852200 4.918715 9.324316 9.588468 8.148268 10.062166 9.425051 10.011530 7.751629 11.080483 6.256211 11.638787 12.006522 3.071494 2.850437 2.777066 2.160956 2.161221 1.096245 4.431884 4.174083 10.156885 7.442022 9.660106 11.072823 10.225660 10.499978 9.062637 9.018682 9.539608 6.884134 6.761523 12.665751 11.113607 11.774854 12.144043 11.793364 13.013071 3.824615 2.753847 2.427095 3.063182 3.062374 2.515437 0.000000 7.550051 9.627057 6.271023 5.298516 5.718708 10.727009 10.880886 9.460783 11.406721 10.969487 11.328661 8.890119 12.321795 7.109975 12.890429 13.143800 3.865342 3.411658 3.495989 2.167335 2.172936 1.092955 5.335639 4.777463 11.345431 8.828574 11.027977 12.454155 11.449209 12.057070 10.649369 10.588105 10.935675 7.724712 7.438286 13.949078 12.429327 12.920101 13.175701 12.903728 14.189343 4.331044 3.891288 2.598499 2.433234 2.514848 2.477557 1.760295 0.000000 C19H25NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;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/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1137,-.3792,-.499;1.7128,-1.0161,-1.9506;-2.7182,-2.3346,-.165;-2.1898,2.0439,-1.3823;-2.146,-.2459,-1.0011;3.322,-1.4902,.7465;3.8001,-.233,.0619;2.2989,-.4295,.3113;3.4224,-2.7981,-.0141;3.5004,-1.6566,2.2441;4.5137,.8585,.7613;1.3986,-.646,-.8339;5.5432,1.5795,.2886;-.8697,-.5556,-1.5529;6.1684,2.67,1.1215;6.1752,1.3991,-1.0669;-4.1182,-.3716,.2125;-3.9615,.9134,-.1418;-5.2723,-.9127,.9849;-4.906,2.0156,.1959;-6.4089,.1267,1.0183;-5.8806,1.5451,1.2922;-2.9562,-1.1527,-.2985;-2.6911,1.0452,-.9106;4.0694,-.3887,-.9764;1.8562,.1391,1.1199;2.6415,-3.4945,.3101;4.392,-3.2641,.1903;3.3321,-2.6623,-1.0918;4.5102,-2.0192,2.4644;2.788,-2.3943,2.6271;3.3478,-.7274,2.7951;4.1545,1.0923,1.7603;-.8572,-1.5896,-1.8929;-.6475,.1234,-2.3745;7.2343,2.4704,1.2873;5.6842,2.7749,2.0956;6.1099,3.6354,.6036;6.114,2.3314,-1.6413;5.7216,.6063,-1.6621;7.2425,1.171,-.959;-5.6089,-1.8564,.5443;-4.9366,-1.1548,2.0013;-4.3486,2.903,.512;-5.4522,2.3062,-.7106;-6.9276,.118,.0526;-7.1419,-.1564,1.7779;-5.3609,1.554,2.2574;-6.7128,2.2494,1.3699; 0.4622380 0.0894340 0.0842616 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= 678 RedAO= T EigKep= 2.03D-06 NBF= 678 NBsUse= 677 1.00D-06 EigRej= 9.55D-07 NBFU= 677 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= 680 680 680 680 680 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1095.11447476017 -1095.11447476 1 1.090394223805e+03 -6.582246515806e+03 2.381723923710e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414578430 LenY= 1414084924 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 3.1060 399.17 0.0000 0.000 89 90 0.70593 -1095.00032995 2 Singlet-A 3.7728 328.63 0.0061 0.000 86 90 0.55763 87 90 0.14059 88 90 -0.39591 3 Singlet-A 3.7924 326.93 0.0132 0.000 86 90 0.41108 88 90 0.56093 4 Singlet-A 4.4143 280.87 0.0010 0.000 78 90 0.11589 83 90 0.30618 84 90 0.58708 87 90 0.15701 5 Singlet-A 4.4781 276.87 0.0087 0.000 83 90 -0.12005 84 90 -0.11723 86 90 -0.10653 87 90 0.66868 6 Singlet-A 4.7704 259.90 0.0210 0.000 85 90 0.69510 7 Singlet-A 5.0383 246.08 0.1744 0.000 89 91 0.69614 8 Singlet-A 5.3276 232.72 0.0000 0.000 81 90 0.69324 9 Singlet-A 5.4449 227.71 0.2542 0.000 78 90 -0.18994 83 90 0.58879 84 90 -0.28406 10 Singlet-A 5.5257 224.38 0.0223 0.000 78 90 0.61210 79 90 -0.20311 82 90 0.14648 83 90 0.13601 84 90 -0.17296 PT38169.500S Wed Oct 9 23:19:12 2024 -19.17679 -19.13951 -19.13948 -19.11861 -14.37279 -10.31143 -10.31001 -10.31001 -10.27357 -10.20606 -10.20526 -10.19834 -10.18703 -10.18375 -10.17975 -10.17964 -10.17553 -10.16835 -10.16813 -10.16095 -10.15740 -10.15593 -10.15571 -10.15451 -1.11979 -1.09217 -1.07600 -1.03085 -0.97670 -0.88406 -0.86813 -0.80633 -0.79913 -0.76306 -0.74595 -0.72996 -0.69850 -0.68799 -0.68589 -0.67535 -0.65843 -0.63092 -0.61690 -0.57778 -0.57048 -0.55530 -0.55367 -0.53526 -0.51217 -0.49985 -0.49657 -0.48978 -0.48239 -0.47485 -0.46961 -0.46275 -0.45566 -0.44804 -0.43955 -0.43572 -0.43168 -0.42880 -0.42102 -0.41865 -0.41413 -0.40646 -0.40171 -0.39663 -0.39307 -0.38785 -0.38248 -0.37875 -0.37731 -0.36818 -0.36289 -0.35143 -0.33966 -0.33723 -0.33270 -0.32858 -0.32094 -0.32049 -0.31494 -0.30904 -0.29317 -0.28783 -0.28087 -0.27029 -0.22676 -0.09922 -0.01564 0.00031 0.00877 0.01447 0.01754 0.02034 0.02181 0.02517 0.02782 0.03172 0.03944 0.04057 0.04513 0.04767 0.04856 0.04992 0.05466 0.05686 0.05878 0.06109 0.06598 0.06982 0.07171 0.07330 0.07662 0.07772 0.08403 0.08492 0.08667 0.09334 0.09610 0.09682 0.10118 0.10490 0.10974 0.11051 0.11289 0.11728 0.11859 0.12079 0.12387 0.12626 0.13002 0.13380 0.13724 0.14118 0.14274 0.14551 0.14758 0.14776 0.15118 0.15530 0.15807 0.16034 0.16408 0.16586 0.16829 0.17377 0.17587 0.17928 0.18066 0.18335 0.18589 0.18891 0.19336 0.19439 0.19571 0.19899 0.20147 0.20529 0.20797 0.20968 0.21206 0.21378 0.21605 0.21958 0.22250 0.22512 0.22676 0.22688 0.22983 0.23086 0.23230 0.23814 0.23920 0.23968 0.24271 0.24297 0.24624 0.24857 0.25038 0.25182 0.25397 0.25605 0.25869 0.26161 0.26424 0.26901 0.27273 0.27420 0.27689 0.28167 0.28256 0.28474 0.28520 0.28790 0.29055 0.29210 0.29454 0.29904 0.30111 0.30517 0.31099 0.31138 0.31530 0.31810 0.31926 0.32393 0.32552 0.33366 0.33770 0.33899 0.34308 0.34496 0.34890 0.35348 0.35464 0.35959 0.36963 0.37121 0.37602 0.37713 0.38469 0.39126 0.39279 0.39860 0.40166 0.40575 0.41036 0.41533 0.42592 0.42844 0.43568 0.43695 0.44146 0.45127 0.45344 0.45896 0.46979 0.47121 0.47429 0.48002 0.48732 0.49454 0.50347 0.51125 0.51718 0.52385 0.52892 0.54045 0.54588 0.55378 0.55960 0.56629 0.56726 0.57125 0.57241 0.58374 0.58624 0.58991 0.59438 0.61160 0.61563 0.62132 0.62365 0.62683 0.62781 0.63375 0.63727 0.64196 0.65022 0.65109 0.65360 0.65656 0.66394 0.66453 0.67133 0.67273 0.67660 0.67913 0.68251 0.68925 0.69170 0.69673 0.70103 0.70520 0.70793 0.71132 0.71486 0.71920 0.72418 0.72771 0.73242 0.73278 0.73735 0.73969 0.74126 0.74159 0.74874 0.75241 0.76133 0.76150 0.76588 0.76821 0.77039 0.77891 0.78470 0.78626 0.79352 0.80020 0.81637 0.82082 0.82401 0.83795 0.84304 0.85427 0.85871 0.88077 0.88466 0.90376 0.90927 0.91521 0.92777 0.93210 0.94161 0.94586 0.95058 0.97020 0.97418 0.98844 0.99621 1.00393 1.01679 1.02298 1.02654 1.03476 1.03931 1.05362 1.07027 1.08251 1.08635 1.09638 1.10408 1.10987 1.11308 1.12371 1.13555 1.14200 1.14971 1.15517 1.16070 1.17486 1.18185 1.19723 1.19976 1.20767 1.21769 1.21938 1.24019 1.24636 1.25719 1.26278 1.27287 1.28060 1.30147 1.30758 1.31548 1.32796 1.34916 1.35130 1.36054 1.37107 1.37912 1.38760 1.39843 1.40326 1.40564 1.41955 1.42380 1.44122 1.44757 1.45670 1.46501 1.46906 1.47277 1.47501 1.47987 1.50035 1.50235 1.50702 1.51479 1.52289 1.52377 1.52815 1.55482 1.56028 1.56428 1.56747 1.57377 1.57843 1.58662 1.58798 1.59336 1.59502 1.60081 1.60753 1.61605 1.62056 1.62938 1.63463 1.63807 1.64150 1.65187 1.66067 1.66127 1.66690 1.67551 1.68018 1.68508 1.69410 1.69741 1.70411 1.71288 1.71884 1.72051 1.72548 1.72791 1.73869 1.74573 1.74772 1.75200 1.75941 1.76312 1.77447 1.77941 1.78750 1.79163 1.80144 1.80938 1.82344 1.82950 1.83347 1.83600 1.85280 1.85402 1.86733 1.88219 1.88784 1.89341 1.90266 1.91064 1.91434 1.92836 1.93313 1.95468 1.96401 1.96676 1.97530 1.98452 1.99382 2.00041 2.00603 2.02145 2.03894 2.04109 2.04743 2.05474 2.06068 2.08799 2.09437 2.10066 2.11005 2.13325 2.14186 2.14532 2.16536 2.17418 2.18089 2.18585 2.18873 2.21291 2.21752 2.22311 2.22844 2.24561 2.25426 2.26283 2.28082 2.28643 2.29276 2.30890 2.32489 2.33282 2.34243 2.34845 2.36711 2.39021 2.40520 2.41851 2.42292 2.43768 2.44994 2.45402 2.46510 2.46916 2.48511 2.50136 2.50701 2.51151 2.51480 2.51838 2.52084 2.53180 2.54060 2.54747 2.54947 2.55136 2.55750 2.55871 2.56749 2.57933 2.59283 2.59816 2.59929 2.61768 2.61917 2.63597 2.63703 2.65098 2.66361 2.66739 2.68367 2.69038 2.69979 2.71510 2.72136 2.72864 2.73747 2.74647 2.75733 2.76348 2.76761 2.77187 2.77692 2.78449 2.78801 2.81139 2.81911 2.82685 2.82766 2.83423 2.85356 2.85968 2.86794 2.87160 2.87951 2.88329 2.89069 2.89987 2.90896 2.91238 2.92256 2.93344 2.94099 2.94242 2.95202 2.96955 2.97229 2.99016 3.00496 3.03359 3.04748 3.06456 3.06954 3.08172 3.09229 3.10006 3.10934 3.11268 3.12989 3.16426 3.17927 3.18798 3.20900 3.21380 3.22725 3.24455 3.25129 3.30123 3.30933 3.34143 3.35134 3.36000 3.36660 3.40239 3.41236 3.45512 3.47607 3.48872 3.53391 3.56351 3.58299 3.61577 3.65445 3.66476 3.69991 3.72047 3.74248 3.76822 3.77745 3.78985 3.80098 3.82855 3.83472 3.83810 3.83899 3.84214 3.84402 3.85252 3.85654 3.85868 3.89844 3.91633 3.93098 4.01404 4.08357 4.13858 4.15024 4.16309 4.19230 4.23637 4.26725 4.28101 4.30874 4.31357 4.40539 4.48493 4.56629 4.59593 4.96182 5.01870 5.04844 5.06353 5.07093 5.10130 5.23731 5.26977 5.28243 5.39159 5.64861 5.74503 5.78957 5.88486 23.64887 23.69668 23.80863 23.84032 23.84765 23.85184 23.86236 23.88118 23.89135 23.93261 23.94028 23.94856 23.95654 23.97587 23.99488 23.99700 24.01581 24.19751 24.24928 35.54843 49.91834 49.99614 50.02225 50.06434 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.060038 -0.364747 -0.380070 -0.380169 0.212805 0.303316 0.491107 -0.228960 -0.578460 -0.582505 -0.156374 -0.036666 0.158439 -0.389434 -0.639120 -0.762714 0.680930 0.671471 -0.743884 -0.720615 -0.302668 -0.323535 -0.096395 -0.042743 0.165171 0.187129 0.155841 0.158561 0.160273 0.158120 0.161086 0.148572 0.129820 0.226210 0.229648 0.157971 0.148107 0.156286 0.160826 0.150907 0.161533 0.191914 0.200730 0.193488 0.200183 0.168863 0.164852 0.169577 0.165363 -0.00000 -3.3213 1.4795 3.8959 5.3290 -100.3961 -155.7636 -145.2200 -3.3814 -0.1823 2.1281 33.3972 -21.9704 -11.4268 -3.3814 -0.1823 2.1281 -153.1152 8.1023 5.8696 27.0339 51.7399 29.6094 -22.8259 -2.3119 13.7242 -17.5819 -13114.8476 -2228.9561 -1208.5964 -20.8702 -206.9600 -60.2733 19.1680 20.1831 -2.1163 -2741.6072 -2619.5971 -571.8425 -8.9063 -22.4045 39.9701 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ21 APULGAR 2024-10-09T00:00:00.000 0 Electronic spectrum Tetramethrin_1R CONF167 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1095.1144748 RMSD=3.830e-09 PG=C01 [X(C19H25N1O4)] 0 0.2011926414 0.3415285956 0.4896799383 0 1.7817444145 0.8481256868 2.011263337 0 -2.4472977087 2.5181754129 0.0396793003 0 -2.3256716899 -1.8883968602 1.2644396664 0 -2.0815686417 0.3903528889 0.8929956571 0 3.5393739144 1.1907004179 -0.6120833801 0 3.8848134655 -0.1007348262 0.0885003967 0 2.4164512409 0.215773089 -0.2250741821 0 3.7113649065 2.4864950408 0.1564261365 0 3.7954773008 1.3419106092 -2.1000153375 0 4.5381278581 -1.2461981177 -0.5829019582 0 1.4875995704 0.5042072037 0.8807603253 0 5.4848777019 -2.047491386 -0.068417637 0 -0.8097649587 0.5966007155 1.5005834949 0 6.0560604445 -3.184925781 -0.8770584694 0 6.0698068103 -1.9182190226 1.3137506362 0 -3.9827564323 0.6739847889 -0.4045335597 0 -3.9453202767 -0.6194025337 -0.04795463 0 -5.0550249313 1.305906861 -1.2243217409 0 -4.959693263 -1.6421663349 -0.4298707248 0 -6.2688640015 0.3611954278 -1.3103263283 0 -5.8448661704 -1.0950597513 -1.5658094875 0 -2.7850950665 1.3592054742 0.1589085897 0 -2.7242170234 -0.8527425271 0.7746976378 0 4.1203313827 0.0331150071 1.1379829773 0 1.965131502 -0.3155669021 -1.0539364439 0 3.0037360199 3.2432874581 -0.1989784102 0 4.723295514 2.8729315281 -0.0042474872 0 3.5638050873 2.3585706654 1.2287799971 0 4.8397229327 1.6221068951 -2.2751697385 0 3.1619523632 2.1344137863 -2.5110475419 0 3.5928458519 0.4278471225 -2.6601224353 0 4.205053147 -1.4506068902 -1.5973167502 0 -0.7290312412 1.6263640874 1.8441806152 0 -0.6786527939 -0.0978690205 2.3287846649 0 7.1407513758 -3.0717192947 -0.9958913015 0 5.6077948454 -3.2507221012 -1.871499302 0 5.8977731233 -4.1423340571 -0.3653391905 0 5.9090395785 -2.8424843768 1.88189403 0 5.6559791597 -1.0913684809 1.8913163342 0 7.1557445426 -1.7766819962 1.2529514337 0 -5.3335080695 2.2737286506 -0.7956290631 0 -4.6571434621 1.5200596066 -2.2245069754 0 -4.4622383967 -2.5715412463 -0.7244014517 0 -5.5663625961 -1.8877032235 0.4511835523 0 -6.8266704654 0.4118409499 -0.3679762603 0 -6.9431380987 0.7021505723 -2.1000495179 0 -5.2861383947 -1.1460032113 -2.5076067352 0 -6.7267204073 -1.7302307167 -1.6817488187 Gaussian 16 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H25NO4)] 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 0 0 306.2075999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;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/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2012,.3415,.4897;1.7817,.8481,2.0113;-2.4473,2.5182,.0397;-2.3257,-1.8884,1.2644;-2.0816,.3904,.893;3.5394,1.1907,-.6121;3.8848,-.1007,.0885;2.4165,.2158,-.2251;3.7114,2.4865,.1564;3.7955,1.3419,-2.1;4.5381,-1.2462,-.5829;1.4876,.5042,.8808;5.4849,-2.0475,-.0684;-.8098,.5966,1.5006;6.0561,-3.1849,-.8771;6.0698,-1.9182,1.3138;-3.9828,.674,-.4045;-3.9453,-.6194,-.048;-5.055,1.3059,-1.2243;-4.9597,-1.6422,-.4299;-6.2689,.3612,-1.3103;-5.8449,-1.0951,-1.5658;-2.7851,1.3592,.1589;-2.7242,-.8527,.7747;4.1203,.0331,1.138;1.9651,-.3156,-1.0539;3.0037,3.2433,-.199;4.7233,2.8729,-.0042;3.5638,2.3586,1.2288;4.8397,1.6221,-2.2752;3.162,2.1344,-2.511;3.5928,.4278,-2.6601;4.2051,-1.4506,-1.5973;-.729,1.6264,1.8442;-.6787,-.0979,2.3288;7.1408,-3.0717,-.9959;5.6078,-3.2507,-1.8715;5.8978,-4.1423,-.3653;5.909,-2.8425,1.8819;5.656,-1.0914,1.8913;7.1557,-1.7767,1.253;-5.3335,2.2737,-.7956;-4.6571,1.5201,-2.2245;-4.4622,-2.5715,-.7244;-5.5664,-1.8877,.4512;-6.8267,.4118,-.368;-6.9431,.7022,-2.1;-5.2861,-1.146,-2.5076;-6.7267,-1.7302,-1.6817; 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 Tetramethrin_1R CONF167 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 48 49 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 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 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 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 1305 A 1161 A 1161 1667 1305 89 89 2015.0600755555 49 49 49 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 -0.0478309811 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.251666 0.000000 3.457570 4.955906 0.000000 3.458014 4.991710 4.575228 0.000000 2.318630 4.047872 2.321537 2.321693 0.000000 3.616411 3.176250 6.166622 6.884834 5.873739 0.000000 3.731703 3.003374 6.852496 6.568767 6.040372 1.509288 0.000000 2.331107 2.409134 5.387690 5.397584 4.638183 1.536624 1.534469 0.000000 4.127136 3.138170 6.159851 7.537452 6.204388 1.516335 2.593927 2.641689 0.000000 4.541604 4.604515 6.703293 7.695642 6.663576 1.517364 2.622748 2.585595 2.531536 0.000000 4.741341 4.325914 7.959541 7.137005 6.976887 2.633787 1.479759 2.601329 3.893988 3.090545 0.000000 1.354345 1.217718 4.499656 4.518053 3.571005 2.628618 2.596202 1.472695 3.065821 3.861744 3.809455 0.000000 5.825480 5.140318 9.152945 7.925055 8.007403 3.816601 2.524815 3.816038 4.873698 4.297617 1.342796 4.836356 0.000000 1.452248 2.653296 2.916883 2.920437 1.424495 4.871481 4.951699 3.678504 5.081247 5.893051 6.027999 2.381302 7.005392 0.000000 6.970174 6.548105 10.279731 8.747596 9.062931 5.054704 3.893437 5.023603 6.223400 5.205584 2.479781 6.129475 1.507948 8.191012 0.000000 6.342412 5.150404 9.687411 8.395676 8.482421 4.447168 3.094945 4.502101 5.128660 5.239735 2.528823 5.201178 1.506401 7.327191 2.530688 0.000000 4.291337 6.252669 2.440491 3.478103 2.319169 7.542713 7.920980 6.418101 7.924606 7.988849 8.736383 5.621886 9.856749 3.701801 10.765329 10.522645 0.000000 4.290222 6.260454 3.477952 2.440489 2.319173 7.721098 7.848480 6.418803 8.265180 8.244856 8.523376 5.625089 9.537740 3.702478 10.358424 10.190384 1.342163 0.000000 5.612099 7.577598 3.141263 4.883327 3.763338 8.616948 9.144553 7.616419 8.952645 8.893791 9.947524 6.919540 11.120744 5.094159 11.989345 11.857431 1.490348 2.514379 0.000000 5.604941 7.589972 4.882730 3.141558 3.763603 8.960607 8.992776 7.609296 9.621686 9.399314 9.507303 6.920423 10.458681 5.095158 11.132247 11.169883 2.513882 1.490254 3.054730 0.000000 6.715805 8.722520 4.591236 5.219085 4.731693 9.867986 10.259984 8.754063 10.308891 10.142799 10.950065 8.061268 12.062112 6.144786 12.832243 12.818904 2.478827 2.820285 1.540546 2.550017 0.000000 6.545506 8.645034 5.213112 4.585240 4.734404 9.705579 9.919279 8.471435 10.349646 9.957933 10.430509 7.893568 11.467886 6.133248 12.102643 12.285312 2.818782 2.477581 2.550510 1.540524 1.538091 0.000000 3.172222 4.954639 1.213068 3.461241 1.404460 6.373518 6.828182 5.339566 6.593541 6.957512 7.808201 4.416787 8.947050 2.506708 9.994418 9.512332 1.490432 2.302999 2.658712 3.752835 3.910412 4.284888 0.000000 3.172624 4.972498 3.461217 1.212957 1.404378 6.732859 6.686977 5.344880 7.276639 7.455662 7.398617 4.426281 8.338315 2.508512 9.233669 8.874721 2.303346 1.490737 3.753467 2.659235 4.287831 3.908343 2.296871 0.000000 3.984352 2.625995 7.107429 6.727492 6.217009 2.177211 1.083881 2.189634 2.673907 3.507579 2.184637 2.686888 2.765197 4.975424 4.261834 2.763884 8.273458 8.178445 9.559689 9.365446 10.678822 10.386936 7.099438 6.911191 0.000000 2.434339 3.283788 5.356830 5.124417 4.545839 2.223132 2.244213 1.083062 3.516512 2.681731 2.776375 2.154790 4.044678 3.880422 5.000021 5.002279 6.064512 6.003145 7.206997 7.078314 8.265738 7.865474 5.180783 5.061862 3.093699 0.000000 4.092518 3.480694 5.504227 7.541775 5.932282 2.161175 3.470076 3.084060 1.095347 2.802861 4.759962 3.311656 5.845122 4.943304 7.148315 6.191146 7.446788 7.951891 8.351551 9.345436 9.773569 9.949233 6.098230 7.108794 3.652322 3.804615 0.000000 5.205899 4.100591 7.179498 8.600451 7.298933 2.145003 3.091010 3.525732 1.095058 2.756286 4.163695 4.106558 4.979426 6.169356 6.263840 5.148333 8.988378 9.345759 9.977961 10.692406 11.350869 11.396029 7.661195 8.363782 3.119746 4.344633 1.769737 0.000000 3.990224 2.463628 6.129665 7.261125 5.988061 2.180205 2.729738 2.832260 1.089991 3.488287 4.150404 2.805425 4.978617 4.722979 6.432437 4.957640 7.902919 8.178346 9.022751 9.560703 10.349780 10.404825 6.515511 7.075164 2.392846 3.862326 1.770564 1.768995 0.000000 5.549796 5.322010 7.698190 8.728995 7.710951 2.154733 3.076845 3.471730 2.816561 1.095280 3.343935 4.737755 4.330350 6.872022 5.151869 5.189158 9.068316 9.336050 9.955416 10.492338 11.221476 11.047472 8.008227 8.522896 3.833019 3.675495 3.210864 2.595227 3.801054 0.000000 4.580928 4.900082 6.173910 7.781473 6.490283 2.153859 3.503722 3.076139 2.746130 1.094697 4.127971 4.118907 5.371290 5.850862 6.272253 6.285581 7.590594 8.010222 8.358278 9.195378 9.670901 9.614872 6.564830 7.373345 4.318492 3.091595 2.569104 3.044215 3.768029 1.770031 0.000000 4.629473 5.027780 6.938425 7.469674 6.695150 2.186154 2.814173 2.712626 3.490705 1.091005 2.830341 4.120163 4.052656 6.059945 4.722168 5.237464 7.908098 8.046372 8.810118 9.077715 9.953879 9.622223 7.035090 7.303642 3.854823 2.404569 3.785629 3.782859 4.341900 1.768940 1.766426 0.000000 4.857798 4.917158 7.917371 7.143646 7.008024 2.896605 2.183274 2.803385 4.338216 2.866812 1.087087 4.164939 2.081287 6.239907 2.636828 3.488593 8.542649 8.337866 9.668844 9.240790 10.633341 10.056256 7.735732 7.348379 3.112952 2.569207 5.042931 4.636748 4.786215 3.209963 3.843870 2.243422 0.000000 2.085855 2.633926 2.646506 3.903704 2.064421 4.943917 5.229995 4.020652 4.827573 6.009058 6.471886 2.664745 7.467792 1.088572 8.751635 7.685677 4.068227 4.355245 5.313438 5.809742 6.499332 6.723537 2.671875 3.357161 5.153006 4.407799 4.552196 5.890542 4.398101 6.926766 5.862242 6.356399 6.756985 0.000000 2.085547 2.655048 3.900230 2.655464 2.065920 5.301025 5.083710 4.024952 5.538080 6.457947 6.083698 2.674307 6.894687 1.088759 8.072404 7.062979 4.357050 4.073328 5.809284 5.321874 6.686130 6.546145 3.356863 2.677565 4.946253 4.298813 5.577894 6.591642 5.024197 7.389667 6.569422 6.588723 6.410519 1.791747 0.000000 7.874939 7.288835 11.146749 9.804209 10.030206 5.593340 4.539139 5.806959 6.631913 5.647130 3.205735 6.947460 2.156657 9.104925 1.097038 2.794983 11.752124 11.393570 12.959659 12.197736 13.845633 13.147557 10.931106 10.265303 4.828701 5.864025 7.591395 6.493560 6.872536 5.381755 6.725352 5.253976 3.407058 9.595388 9.002241 0.000000 6.907299 6.820195 10.090456 8.638862 8.945735 5.058728 4.090560 4.991190 6.373742 4.942569 2.612047 6.216948 2.171169 8.207186 1.092787 3.483509 10.465849 10.075275 11.613674 10.785989 12.426419 11.657777 9.788493 9.065047 4.696075 4.748952 7.193790 6.462825 6.727094 4.949479 5.949021 4.267765 2.298538 8.817461 8.191599 1.774454 0.000000 7.299802 6.891634 10.684879 8.681098 9.262751 5.836453 4.537896 5.579639 6.999571 6.124189 3.206801 6.526311 2.155693 8.422009 1.097061 2.792065 10.991967 10.459363 12.263155 11.141794 13.007761 12.190840 10.292423 9.298377 4.780549 5.530279 7.934137 7.122060 7.088751 6.164065 7.175398 5.609392 3.410053 9.059492 8.177125 1.757500 1.774141 0.000000 6.682493 5.538222 10.097465 8.312761 8.676346 5.301115 3.851096 5.098081 6.017062 6.150765 3.240794 5.634869 2.148405 7.557449 2.784008 1.096768 10.744344 10.284688 12.127178 11.176510 12.990580 12.373134 9.808713 8.928498 3.467269 5.528004 7.057438 6.134289 5.742618 6.193318 7.184284 6.057205 4.116528 8.002251 7.150547 3.138680 3.787528 2.596111 0.000000 5.811409 4.334250 9.062034 8.045805 7.941145 3.994354 2.714503 4.084393 4.426339 5.031207 2.719434 4.576295 2.187237 6.693860 3.493844 1.090191 10.064424 9.806553 11.409634 10.880431 12.432310 12.009212 8.958699 8.457628 2.046995 4.785263 5.494813 4.492075 4.088793 5.038733 6.000554 5.223038 3.795366 6.939499 6.426973 3.802934 4.338653 3.802545 1.769332 0.000000 7.309938 6.028642 10.589440 9.482081 9.494923 5.036055 3.855352 5.349331 5.589347 5.679736 3.240939 6.121180 2.147359 8.315235 2.780179 1.096809 11.524722 11.236783 12.835191 12.232490 13.833330 13.320131 10.480983 9.934588 3.535861 5.865071 6.674381 5.395949 5.477493 5.418797 6.739046 5.732917 4.115451 8.608134 8.084158 2.595119 3.785649 3.130122 1.756638 1.768180 0.000000 6.001527 7.780605 3.014582 5.533015 4.119911 8.940619 9.560189 8.038817 9.097330 9.268661 10.482573 7.243549 11.672157 5.343183 12.630353 12.331160 2.129945 3.294889 1.094536 3.950665 2.190340 3.493337 2.870872 4.364533 9.906275 7.748633 8.414611 10.105673 9.125109 10.300887 8.668040 9.303946 10.271199 5.346857 6.087209 13.572806 12.304030 12.941897 12.638815 11.803067 13.288489 0.000000 5.688513 7.736441 3.317558 5.406115 4.198648 8.360101 8.996778 7.465563 8.754129 8.455414 9.741666 6.959347 10.965251 5.434280 11.778168 11.807137 2.117296 3.133907 1.097516 3.648552 2.185483 2.946764 3.034981 4.285046 9.516376 6.970960 8.109337 9.734087 8.956131 9.497550 7.848426 8.333367 9.367858 5.656464 6.259277 12.719444 11.324925 12.121282 12.146544 11.407018 12.747766 1.751336 0.000000 5.630947 7.626618 5.527117 2.997848 4.129937 8.842674 8.742938 7.438738 9.652325 9.241065 9.098525 6.887477 9.982488 5.322428 10.537275 10.747319 3.296310 2.129702 3.954228 1.094508 3.494016 2.190805 4.363922 2.867453 9.160416 6.819758 9.477820 10.702100 9.619683 10.320758 9.135995 8.810660 8.782962 6.177124 5.454954 11.616938 10.157888 10.484567 10.697177 10.555151 11.811827 4.923497 4.362282 0.000000 6.183498 7.994579 5.413840 3.341177 4.186708 9.670654 9.625462 8.282950 10.261419 10.226586 10.177504 7.460841 11.064603 5.467927 11.769780 11.668136 3.130863 2.117901 3.642517 1.097539 2.941763 2.184973 4.285241 3.041972 9.899155 7.839668 10.009813 11.346723 10.099280 11.315405 10.056626 9.946512 9.993396 6.139127 5.533408 12.843935 11.494106 11.712236 11.603594 11.342358 12.747830 4.350434 4.427058 1.751778 0.000000 7.080352 8.941808 4.876652 5.311767 4.909837 10.398129 10.733452 9.246305 10.753110 10.802547 11.487120 8.408030 12.558355 6.303079 13.385091 13.212740 2.856204 3.077021 2.161344 2.776397 1.096238 2.160901 4.184428 4.442409 11.056591 8.848471 10.231449 11.814863 10.691182 11.883050 10.360145 10.668670 11.255173 6.599235 6.732789 14.408967 13.049555 13.514880 13.336074 12.774216 14.245174 2.424675 3.062956 3.823369 2.747235 0.000000 7.607773 9.646128 5.299902 6.273095 5.717551 10.598858 11.076051 9.557929 11.036032 10.757656 11.743818 8.944370 12.889672 7.112943 13.622930 13.706097 3.411660 3.865813 2.167116 3.495622 1.092959 2.172919 4.777440 5.336774 11.546983 9.027035 10.440869 12.050326 11.145434 11.820017 10.214360 10.554425 11.365266 7.417968 7.713519 14.622490 13.160675 13.833555 13.913978 13.337371 14.702575 2.600438 2.431098 4.331781 3.887370 1.760092 0.000000 6.427074 8.622743 5.289035 4.852200 4.918715 9.324316 9.588468 8.148268 10.062166 9.425051 10.011530 7.751629 11.080483 6.256211 11.638787 12.006522 3.071494 2.850437 2.777066 2.160956 2.161221 1.096245 4.431884 4.174083 10.156885 7.442022 9.660106 11.072823 10.225660 10.499978 9.062637 9.018682 9.539608 6.884134 6.761523 12.665751 11.113607 11.774854 12.144043 11.793364 13.013071 3.824615 2.753847 2.427095 3.063182 3.062374 2.515437 0.000000 7.550051 9.627057 6.271023 5.298516 5.718708 10.727009 10.880886 9.460783 11.406721 10.969487 11.328661 8.890119 12.321795 7.109975 12.890429 13.143800 3.865342 3.411658 3.495989 2.167335 2.172936 1.092955 5.335639 4.777463 11.345431 8.828574 11.027977 12.454155 11.449209 12.057070 10.649369 10.588105 10.935675 7.724712 7.438286 13.949078 12.429327 12.920101 13.175701 12.903728 14.189343 4.331044 3.891288 2.598499 2.433234 2.514848 2.477557 1.760295 0.000000 C19H25NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;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/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1137,-.3792,-.499;1.7128,-1.0161,-1.9506;-2.7182,-2.3346,-.165;-2.1898,2.0439,-1.3823;-2.146,-.2459,-1.0011;3.322,-1.4902,.7465;3.8001,-.233,.0619;2.2989,-.4295,.3113;3.4224,-2.7981,-.0141;3.5004,-1.6566,2.2441;4.5137,.8585,.7613;1.3986,-.646,-.8339;5.5432,1.5795,.2886;-.8697,-.5556,-1.5529;6.1684,2.67,1.1215;6.1752,1.3991,-1.0669;-4.1182,-.3716,.2125;-3.9615,.9134,-.1418;-5.2723,-.9127,.9849;-4.906,2.0156,.1959;-6.4089,.1267,1.0183;-5.8806,1.5451,1.2922;-2.9562,-1.1527,-.2985;-2.6911,1.0452,-.9106;4.0694,-.3887,-.9764;1.8562,.1391,1.1199;2.6415,-3.4945,.3101;4.392,-3.2641,.1903;3.3321,-2.6623,-1.0918;4.5102,-2.0192,2.4644;2.788,-2.3943,2.6271;3.3478,-.7274,2.7951;4.1545,1.0923,1.7603;-.8572,-1.5896,-1.8929;-.6475,.1234,-2.3745;7.2343,2.4704,1.2873;5.6842,2.7749,2.0956;6.1099,3.6354,.6036;6.114,2.3314,-1.6413;5.7216,.6063,-1.6621;7.2425,1.171,-.959;-5.6089,-1.8564,.5443;-4.9366,-1.1548,2.0013;-4.3486,2.903,.512;-5.4522,2.3062,-.7106;-6.9276,.118,.0526;-7.1419,-.1564,1.7779;-5.3609,1.554,2.2574;-6.7128,2.2494,1.3699; 0.4622380 0.0894340 0.0842616 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= 1161 RedAO= T EigKep= 1.19D-06 NBF= 1161 NBsUse= 1160 1.00D-06 EigRej= 5.23D-07 NBFU= 1160 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= 1225 1225 1225 1225 1225 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1095.12072873308 -1095.18632366652 -0.065594933435 -1095.18635376754 -0.000030101023 -1095.18657475534 -0.000220987795 -1095.18662429805 -0.000049542707 -1095.18662765520 -0.000003357153 -1095.18662791147 -0.000000256273 -1095.18662793992 -0.000000028447 -1095.18662794103 -0.000000001115 -1095.18662794145 -0.000000000421 -1095.18662794139 0.000000000068 -1095.18662794142 -0.000000000036 -1095.18662794 12 1.090094429674e+03 -6.582320192844e+03 2.382025241698e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412148966 LenY= 1410444636 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. PT40123.900S 2024-10-10T00:45:17.000 -19.17601 -19.13776 -19.13773 -19.11678 -14.37068 -10.30798 -10.30676 -10.30674 -10.27077 -10.20454 -10.20378 -10.19735 -10.18551 -10.18251 -10.17856 -10.17845 -10.17495 -10.16733 -10.16713 -10.16010 -10.15625 -10.15480 -10.15459 -10.15331 -1.11583 -1.08798 -1.07174 -1.02698 -0.97318 -0.88240 -0.86603 -0.80527 -0.79721 -0.76195 -0.74437 -0.72853 -0.69735 -0.68732 -0.68524 -0.67298 -0.65686 -0.62946 -0.61519 -0.57608 -0.56878 -0.55409 -0.55241 -0.53434 -0.51023 -0.49867 -0.49534 -0.48820 -0.48126 -0.47346 -0.46852 -0.46140 -0.45444 -0.44717 -0.43904 -0.43416 -0.43096 -0.42853 -0.42032 -0.41780 -0.41289 -0.40545 -0.40055 -0.39603 -0.39222 -0.38736 -0.38192 -0.37854 -0.37688 -0.36773 -0.36228 -0.35090 -0.33900 -0.33644 -0.33251 -0.32803 -0.32018 -0.31999 -0.31419 -0.30797 -0.29229 -0.28668 -0.28052 -0.26957 -0.22677 -0.09790 -0.01473 -0.00066 0.00761 0.01419 0.01669 0.02005 0.02093 0.02412 0.02677 0.03039 0.03833 0.03908 0.04405 0.04639 0.04726 0.04880 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0.83827 0.84399 0.84913 0.85787 0.86386 0.86972 0.87113 0.87316 0.87747 0.88491 0.88696 0.89479 0.90046 0.90524 0.90944 0.91155 0.91402 0.92484 0.93041 0.93245 0.93899 0.94098 0.95139 0.95692 0.95707 0.96548 0.97547 0.98024 0.98702 0.98871 0.99102 0.99717 0.99990 1.00393 1.00691 1.01445 1.01856 1.02974 1.03381 1.03584 1.04211 1.04643 1.04769 1.05010 1.05708 1.06570 1.06642 1.07012 1.07524 1.07915 1.08222 1.08846 1.09986 1.10048 1.10315 1.10859 1.11349 1.11422 1.12159 1.12355 1.12715 1.13201 1.13785 1.14098 1.14335 1.14475 1.14855 1.15275 1.15443 1.15985 1.16131 1.16222 1.17069 1.17477 1.17532 1.17696 1.18271 1.18723 1.19292 1.19398 1.20026 1.20645 1.20697 1.21302 1.21921 1.22680 1.22964 1.23526 1.24027 1.24919 1.25470 1.25887 1.26318 1.26723 1.27069 1.27665 1.27793 1.27942 1.28582 1.28922 1.29153 1.29870 1.29911 1.30038 1.31114 1.31317 1.32128 1.32339 1.32937 1.33101 1.33428 1.33679 1.35122 1.35265 1.35532 1.35876 1.36491 1.36997 1.37118 1.37730 1.37832 1.38150 1.38295 1.38836 1.39030 1.39660 1.40058 1.40200 1.40678 1.41229 1.41529 1.42275 1.42474 1.43045 1.43272 1.43641 1.44057 1.44673 1.45059 1.45498 1.45688 1.46574 1.46827 1.47283 1.47313 1.47832 1.48155 1.48979 1.49038 1.49698 1.51040 1.51385 1.51731 1.52329 1.52627 1.53599 1.53736 1.53883 1.54609 1.55150 1.55644 1.56080 1.56652 1.57047 1.57499 1.57821 1.58591 1.59359 1.59615 1.59890 1.60591 1.61554 1.61810 1.62739 1.63120 1.63494 1.64547 1.65087 1.65529 1.66339 1.67371 1.67417 1.68454 1.68963 1.69375 1.70557 1.71535 1.73210 1.73665 1.74012 1.74438 1.74859 1.75251 1.76316 1.77165 1.77644 1.78791 1.79452 1.79899 1.80822 1.81206 1.82315 1.82655 1.83786 1.84556 1.85641 1.85784 1.86898 1.87240 1.88594 1.89168 1.89779 1.90084 1.90871 1.92026 1.92978 1.93552 1.94289 1.94776 1.95069 1.95542 1.95907 1.96799 1.98196 1.99086 1.99839 2.00366 2.00542 2.02045 2.02587 2.03125 2.03596 2.04248 2.04872 2.05576 2.05816 2.07494 2.08053 2.09266 2.09683 2.10603 2.11937 2.12333 2.13457 2.14562 2.14837 2.15420 2.16193 2.16282 2.17229 2.18067 2.18862 2.19593 2.19888 2.20959 2.22249 2.22704 2.23076 2.23901 2.25333 2.25923 2.26638 2.26932 2.27363 2.28737 2.29514 2.29698 2.30765 2.31274 2.32104 2.33309 2.34167 2.35815 2.37587 2.37852 2.39779 2.40317 2.41342 2.41896 2.43115 2.43846 2.44365 2.46128 2.48300 2.50561 2.51664 2.53063 2.53505 2.54715 2.55436 2.59031 2.61023 2.61510 2.63167 2.64744 2.67883 2.68960 2.70592 2.71586 2.73115 2.73569 2.76411 2.77652 2.78541 2.79004 2.79662 2.80251 2.81198 2.81539 2.81639 2.82300 2.82912 2.83780 2.83955 2.84230 2.84570 2.84857 2.85454 2.87518 2.88266 2.88753 2.90522 2.91294 2.91683 2.92035 2.92777 2.92944 2.93719 2.94093 2.94943 2.96137 2.96590 2.97179 2.97445 2.97538 2.98550 2.98829 2.99658 2.99853 3.00479 3.01059 3.01409 3.01935 3.02073 3.02784 3.03226 3.04205 3.04760 3.04933 3.06182 3.07143 3.08070 3.08547 3.08989 3.09396 3.10457 3.10546 3.12049 3.13007 3.14006 3.14801 3.15197 3.16140 3.17020 3.18586 3.18858 3.19107 3.19919 3.20338 3.20867 3.21031 3.21245 3.21940 3.22937 3.23295 3.23808 3.24227 3.24968 3.25101 3.26000 3.26245 3.27107 3.27496 3.28412 3.28916 3.29717 3.29893 3.30470 3.31215 3.31463 3.31878 3.33312 3.34376 3.34557 3.35154 3.36153 3.36486 3.37080 3.37650 3.38520 3.38977 3.39859 3.40624 3.41074 3.42452 3.42703 3.43756 3.44566 3.45339 3.47059 3.47428 3.48072 3.49863 3.50178 3.51239 3.51967 3.53041 3.53444 3.53636 3.54034 3.54862 3.55426 3.57385 3.58630 3.59622 3.60781 3.61039 3.61632 3.62658 3.63884 3.64713 3.65296 3.65648 3.66214 3.66517 3.67435 3.68489 3.69439 3.70373 3.70890 3.71690 3.73073 3.73840 3.73988 3.75055 3.75787 3.76324 3.76717 3.78094 3.79644 3.80190 3.80716 3.81741 3.82246 3.83750 3.85535 3.86446 3.88203 3.88970 3.89278 3.89852 3.90229 3.90660 3.91469 3.92734 3.93310 3.94687 3.95068 3.95865 3.97251 3.98155 3.98710 4.00157 4.02408 4.03006 4.03886 4.04927 4.05543 4.06233 4.06888 4.07515 4.08247 4.08832 4.09514 4.10536 4.11580 4.13089 4.14849 4.15970 4.17518 4.18878 4.19384 4.20404 4.21927 4.23289 4.23703 4.25194 4.25577 4.26112 4.29058 4.30243 4.31271 4.32640 4.33534 4.34164 4.35011 4.35279 4.36192 4.36470 4.36862 4.37197 4.37784 4.37816 4.38349 4.39329 4.40166 4.40427 4.40770 4.41329 4.41610 4.42559 4.43572 4.44726 4.45009 4.45757 4.46094 4.46627 4.48702 4.48803 4.49517 4.50354 4.50551 4.51821 4.52788 4.53983 4.54816 4.55144 4.56661 4.56893 4.57530 4.58238 4.59756 4.60075 4.61514 4.61620 4.62483 4.63711 4.64834 4.65077 4.65683 4.66691 4.68234 4.69005 4.69703 4.70030 4.71083 4.72068 4.72385 4.73226 4.73935 4.75200 4.76189 4.77152 4.77680 4.78936 4.79526 4.80036 4.80652 4.81839 4.82840 4.86284 4.87777 4.88810 4.89650 4.90012 4.91448 4.92827 4.95238 4.98546 4.99426 5.06960 5.08230 5.08817 5.10227 5.11077 5.11786 5.11816 5.12236 5.14678 5.17703 5.19079 5.21231 5.23649 5.28337 5.28849 5.30013 5.31858 5.32454 5.35363 5.37715 5.42231 5.43378 5.46580 5.47651 5.48413 5.52443 5.53699 5.54420 5.55690 5.56004 5.57040 5.58036 5.58529 5.60293 5.61224 5.62535 5.64435 5.66421 5.68400 5.69567 5.70295 5.72553 5.75113 5.76115 5.76599 5.77886 5.78004 5.79523 5.79949 5.80969 5.81292 5.81813 5.82454 5.83190 5.84764 5.85935 5.87939 5.88321 5.88657 5.90410 5.91526 5.93161 5.96428 6.01403 6.02361 6.05524 6.12745 6.20139 6.21336 6.32016 6.32862 6.33895 6.43776 6.57718 6.72996 6.79672 6.83768 6.93646 6.96659 7.07466 7.13532 7.14159 7.17236 7.19057 7.19311 7.19897 7.22520 7.23477 7.23751 7.27396 7.29171 7.29369 7.30244 7.30830 7.32152 7.34666 7.36658 7.36909 7.37085 7.38703 7.39729 7.40194 7.40851 7.43557 7.43703 7.44568 7.46055 7.46087 7.48353 7.50252 7.52523 7.52868 7.54519 7.55703 7.56925 7.58162 7.60799 7.64700 7.65869 7.66882 7.67271 7.69503 7.71522 7.71752 7.73699 7.73961 7.75328 7.77536 7.78141 7.81262 7.82715 7.83734 7.85559 7.89262 7.91324 7.94127 7.95947 7.96765 7.99524 7.99907 8.02420 8.04519 8.05198 8.06444 8.07755 8.09178 8.10402 8.11396 8.11683 8.12107 8.13363 8.14948 8.16406 8.17691 8.20943 8.23134 8.27857 8.33374 8.34717 8.35615 8.42954 8.45542 8.47204 8.51406 8.53366 8.60888 8.60983 8.62625 8.66272 8.70020 8.73067 8.75440 8.83321 9.03827 9.11359 10.54185 10.64322 10.87102 11.34110 11.53081 14.37782 14.37858 14.41590 14.43157 14.43206 14.44724 14.46705 14.48675 14.57034 14.66584 14.66998 14.68621 14.80214 14.83370 14.84526 14.97929 15.04532 15.06529 15.08448 15.24768 24.21758 24.25756 24.33456 24.44385 24.44777 24.45428 24.45872 24.47582 24.53127 24.55086 24.59320 24.63272 24.66577 24.76536 25.11879 25.14289 25.18734 25.72755 25.73608 36.14196 50.24160 50.44074 50.45449 50.48798 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.545748 -0.814130 -0.851616 -0.853113 -0.831047 0.344321 0.272533 -0.347163 -0.537673 -0.488910 -0.633756 0.742449 0.450697 0.344302 -0.579697 -0.554326 0.047414 0.056766 0.108935 0.087032 -0.363020 -0.349871 0.636971 0.660553 0.144571 0.136602 0.150703 0.146832 0.167089 0.151912 0.150009 0.159583 0.147578 0.192057 0.189462 0.167092 0.139030 0.165621 0.163730 0.160119 0.164935 0.156620 0.180040 0.155453 0.180484 0.176135 0.137973 0.176031 0.138434 -0.00000 -3.3506 1.4921 3.9260 5.3727 -100.4091 -155.5609 -145.0599 -3.4376 -0.2276 2.0538 33.2675 -21.8842 -11.3833 -3.4376 -0.2276 2.0538 -154.5296 8.0313 5.2020 26.4324 50.6407 28.8044 -23.5233 -2.3437 13.3999 -17.8915 -13107.0576 -2227.1465 -1207.5476 -25.8084 -202.0387 -58.8559 18.3738 19.0104 -1.8274 -2743.4792 -2617.9569 -571.5507 -9.3518 -22.9007 38.9148 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ21 APULGAR 2024-10-10T00:00:00.000 0 Single Point Tetramethrin_1R CONF167 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1095.1866279 RMSD=1.426e-09 Dipole=-1.2927742,-0.4795171,-1.6021658 Quadrupole=24.7899723,-16.4143372,-8.3756351,-0.8276241,1.7373281,1.4755804 PG=C01 [X(C19H25N1O4)] 0 0.2011926414 0.3415285956 0.4896799383 0 1.7817444145 0.8481256868 2.011263337 0 -2.4472977087 2.5181754129 0.0396793003 0 -2.3256716899 -1.8883968602 1.2644396664 0 -2.0815686417 0.3903528889 0.8929956571 0 3.5393739144 1.1907004179 -0.6120833801 0 3.8848134655 -0.1007348262 0.0885003967 0 2.4164512409 0.215773089 -0.2250741821 0 3.7113649065 2.4864950408 0.1564261365 0 3.7954773008 1.3419106092 -2.1000153375 0 4.5381278581 -1.2461981177 -0.5829019582 0 1.4875995704 0.5042072037 0.8807603253 0 5.4848777019 -2.047491386 -0.068417637 0 -0.8097649587 0.5966007155 1.5005834949 0 6.0560604445 -3.184925781 -0.8770584694 0 6.0698068103 -1.9182190226 1.3137506362 0 -3.9827564323 0.6739847889 -0.4045335597 0 -3.9453202767 -0.6194025337 -0.04795463 0 -5.0550249313 1.305906861 -1.2243217409 0 -4.959693263 -1.6421663349 -0.4298707248 0 -6.2688640015 0.3611954278 -1.3103263283 0 -5.8448661704 -1.0950597513 -1.5658094875 0 -2.7850950665 1.3592054742 0.1589085897 0 -2.7242170234 -0.8527425271 0.7746976378 0 4.1203313827 0.0331150071 1.1379829773 0 1.965131502 -0.3155669021 -1.0539364439 0 3.0037360199 3.2432874581 -0.1989784102 0 4.723295514 2.8729315281 -0.0042474872 0 3.5638050873 2.3585706654 1.2287799971 0 4.8397229327 1.6221068951 -2.2751697385 0 3.1619523632 2.1344137863 -2.5110475419 0 3.5928458519 0.4278471225 -2.6601224353 0 4.205053147 -1.4506068902 -1.5973167502 0 -0.7290312412 1.6263640874 1.8441806152 0 -0.6786527939 -0.0978690205 2.3287846649 0 7.1407513758 -3.0717192947 -0.9958913015 0 5.6077948454 -3.2507221012 -1.871499302 0 5.8977731233 -4.1423340571 -0.3653391905 0 5.9090395785 -2.8424843768 1.88189403 0 5.6559791597 -1.0913684809 1.8913163342 0 7.1557445426 -1.7766819962 1.2529514337 0 -5.3335080695 2.2737286506 -0.7956290631 0 -4.6571434621 1.5200596066 -2.2245069754 0 -4.4622383967 -2.5715412463 -0.7244014517 0 -5.5663625961 -1.8877032235 0.4511835523 0 -6.8266704654 0.4118409499 -0.3679762603 0 -6.9431380987 0.7021505723 -2.1000495179 0 -5.2861383947 -1.1460032113 -2.5076067352 0 -6.7267204073 -1.7302307167 -1.6817488187